From 278370f597275a307b52c99c44671c38d2c3fdb3 Mon Sep 17 00:00:00 2001 From: Emily Mazeau Date: Fri, 6 Dec 2019 15:30:56 -0500 Subject: [PATCH 01/28] Adding in Eley-Rideal family This family is is for a gas phase molecule to react directly to a surface bound molecule. Most kinetic parameters were taken from Ethylene Dimerization and Oligomerization to 1-Butene and Higher Olefins with Chromium-Promoted Cobalt on Carbon Catalyst Doi:10.1021/acscatal.7b03205 and Theoretical Investigation of the Mechanisms for Olefinic Hydrogenation on Pt(110) and Pt(111) Surfaces --- ...face_EleyRideal_Addition_Multiple_Bond.png | Bin 0 -> 8672 bytes .../groups.py | 301 ++++++++++ .../rules.py | 135 +++++ .../template.cdx | Bin 0 -> 3322 bytes .../template.eps | 541 ++++++++++++++++++ input/kinetics/families/recommended.py | 1 + 6 files changed, 978 insertions(+) create mode 100644 families/images/Surface_EleyRideal_Addition_Multiple_Bond.png create mode 100644 input/kinetics/families/Surface_EleyRideal_Addition_Multiple_Bond/groups.py create mode 100644 input/kinetics/families/Surface_EleyRideal_Addition_Multiple_Bond/rules.py create mode 100644 input/kinetics/families/Surface_EleyRideal_Addition_Multiple_Bond/template.cdx create mode 100644 input/kinetics/families/Surface_EleyRideal_Addition_Multiple_Bond/template.eps diff --git a/families/images/Surface_EleyRideal_Addition_Multiple_Bond.png b/families/images/Surface_EleyRideal_Addition_Multiple_Bond.png new file mode 100644 index 0000000000000000000000000000000000000000..2500fe4e548da72a5bcaf2c6e6e0a26816be3249 GIT binary patch literal 8672 zcmd6Mc|6qn|L@1XWT}*;WE`D1Ok%WfWGzxDIb>oOWUOUhvYVj}iBefAdkYC;WZ$VQ z88l8}$Xb$RvNsqr!+np@_uPMe_i^vzckknIUylbfpZUDsulH+zKVR>6tf`5Su;4yH z2!e#qoi#9nAnr2oy?G}u_}`cNLJfRyyXarkhd83M5mPC4;F;IK*vMdWiv%oJhrlla z-e;}+Ac*7e)}P<)X}|~K^FMddkZ)XwcgL~4&f2ks5G0#(&OrZi(C67(w+T?lFR1#^`d(>hw`uQxD;K69RZcOg3{BAh$vKLC3;?=IKiwhvP&qaPClC_ z{2=z|1#CH!)5pP4pgC6z^ZNE;$D_5FhPrsxCu71X{>hLrWq*56209V9B`V}Cs222> zsPhEp4{886z9B3Y0drBsXx@E2@_FIAJf}S!`IWO~v1adQ>oU6%{D!^i)ht|ZF`)Mm4&IRilZn>;<uPa{&_>bb1#-S^S^3-qrDwUCwBdxa-GJhA^zhSC6uYXkEYCzmc;`-MF$>EUI?o z?1X^L{Da|!{)8ljkPp~uhK+zGdl3^f_XFSh>1B$^JYT^LwCtR3#@yg4_583k#h;L{ zKVHA$SSKa0{EmHJ*vQ89Kx+-B19~@~QoJ_KM7~IHQ_e285}Y-Stxw94psZt?MpG27 zr97;wjuq1oBUV=WXi*t#!;V$Sbtmnp)Wx=15(<6dvyJwTpkC5f>XXP6e^`MKFVl=z zV7ZYauB z7QS@c+fvkVV{KO(Wp%!5oOk@h9HT3X9QW{aTRa{*TA_vcNqI_gaJ~_y*%p5YKD4en8`!SI- zY@1v?+#(F3l z&?#p!Na~^PB6dGW{`=Yvt~O4q>{(j=70w#*{4&Q?($DBATK_f?<#oj08Qw&&!<>Bg zs&3bEh6!e)Z(1@H)Q4LkP2M^Q=S{=yu3&>>gDYU~FKK(_kJS=to~g4!}8Pbf-jrf2BYL)9yGz>`;EcY;%Dy|F{?i$hqPdL>I)HHlXsud}I;b-%0yPvE+6D{LfY|>_0SCnM#Wp%?(%#M(skdW9uNS+TJ zRsTsr%O+lZ*f?N_En4ogmTm}l_!Ow>HMZ0&Y0}qz8Cn%g&QyL!wZlv5^eIxnNQfT%+g&?mb5KzKVdXP6rh_Ip z4~3myd8VV! z^Xp@wyNoU)Dqhd*ItRWh`>*<>&%V>mL8J<^`@g)lcH8C(k@|9ZSxC;QC68G#SeAMG zTT^Q&J-M*w9|8a#Ahb^zAUFh#S zPJJPN>_FwWHTKrKu&ZNYFpHqFFn8_5;4C%zt>%Grk;n_t1{==0zya2tK9(x4Qs(C5 zURBKUx?Cx+_?;^zacuaRA*ScRBxc4xUwMX<&$d z^k`lDg!Sg}awH1>l^#=SS~rltc#z`1xnXV*WA_rClVr9Okd;}Zb41$wa>J{93Z=-! zH}xI}HA?+-c#=;VX*^_9edq7k(yR?`g0+b2acZUvaeo&rIQ>11H+XHf?XkMe#Wr~8 z-y+OrcG`|vs(J6#f8iefb9wT6sajQXBt8UEBok8mR@J%#LPPrpT;Q!bg*{CAB@3&U z&xMta9UyuBZT_qrWBs@J64T$>3D%l3z4?R`v1z)bK1&IWe38P1I*mQuzP~hgH{Qc) zRq&peg9g@(t+igGqf-IDmeYMDi6eg6hr|8DRV0qR?CFmv@;Y!H);Aq(u}dhL!qDQp zJj|zd@bRJh=U~FRSic#bho~K{Eh6~1XC-lUi}cc40P?Zu2j-}EQY7A;nYdSDCRxL` zUWrVQfniQ!@C;1GJ#!0-#B*2h;yI z1V0XZ=4~+r;}qxE@|qCRHZmJKDwpS!A=0V{>d7DX1u(~wIL~pS>Oa}+JN_`t6JiTJ zwlHGNDyVxX{;KYRFPr+Q<$4cseX@vGDJ*b^yK61uth*mTNHj|bG^k-G3SE(>MEMFXWMAw!0@9Dj~p^Y zqA$scwGwp6)i@;SvW3M(c@-6a3x&tr`>0{;_3VZ6XGXF4M3CM0W+OY>4ZiG=tk~Fd zR>@-T1KI6maqkqJ&`-ZlPtQ&sew26)upyI&JLk!SwY9I$Xu%eHNjx)hV`WUu1pkkV zgyqMhD-^BoWS02<6TDXz*;WvO{+qa;R!b3x2TCXTVmCKRWn@?#$_%ZVLSuIvO_I%; z!@U+-#KlXmP1Lgjwe6s>pGj4_rbG67-jO3Uzx)P4-dda}qktQIRH1FVLAde%v_ZUc6FDr$AN%(g&+?fN zfbcK=8$kaZ%QQ_To1Is5aY2)~APwzbtyoiRRn-(&rD>XFH6Y{RoI)%|fM4lG7;xiq zFu9Z+*f_*)5VRVKx)IHmo5uPa%2TDkS{XFD<#7T9Ss?kSBY%B0D?cQ7I%ETa!X=am zA4mniY!6gcJ;GY``4yt0FBS%ae-SyoGqSL>G$@HYKRg^UXmwaF@6c@lXrZCBl>ZuY z<3Pfrj&(_nBOF0s?v3RuWHAWJR?aDe&vpWc%iHgH^fC449*nsvT!Po{O)=<=2AQ-{ z3X=<(D&V(uI`lCnMsiu_@ci?QRqVkg>at6GV4ziS0fh!M>h{_a#hmE)kR!p}jbF%! zSBbKB-uKPIx~7stIBhpZ=g6T3oeTg`e|YEnmtJ{(Z`9sX;|;){8T{8&FR%tjrR z9>`rD!Mx*hLTm`c*4S~-qT>D{{vBnrGbrL7f=fm(%N_Y4pD%A|y-OD9*HX9^f()yw z52stPR);0NSxq3~!YlGVj3Mu>t|G2!ivkB+W4Zgx^Q3?Uxy@%Mk6V1=SU)H+qn4K} z13MT*U8DpaeQzP^jM~W!^~)={IhpEkEzpU&>FwuVS-HWj`9jy?bl9%OOZd-daWmRUb7&%1V2K4+{&F zz-Ye*!ZevOhN;}Gha^l=#gP#7`JuA#vcyV(1$XK9r$Ch&cS_-ly&SI!U-aJSn5vs6-a-B8oP)1ZAucZZlzwHk zH{l0C8BnzZj&<(k`a1Bj*hA`5P{@q)ra7;rt;*%gy_41tntTi(MG~2mRXNX>zk;r! z%!MQ{+l{cc^J#6OAS!}4|GA-eJ&i$AX`|EmJ)NLNnW6O{RTu=}Zm`Y@giI7E+0E`1 zv~qX1plgjdEJdZ$*b0_4IM}0gBt4a1&8ed&OBYjE`PQwpWCXzou5XJV5LVIfTO3S@ zH#bAzF1RAb=w{0rZ1W%Lg%cB`SW1?}IP)midO`xC2)S#B*akEyyU4P*s%_<-&M`yc zoxe_t+DfB%EiyB|uA%LATto2gI-7r`gt)BTRzuT@GRB~9Tieb1gcT8Z%I)1}-uMGQ z%qRBEKL_lHFDPS3oqG`Zi?s)c*K{RTXz8~TchPpNF#e{!M(vwZ!oC?rdLQ0Y(}GWb zvaZevDW0W}ixPywZ0pP265o}Zgk@0tmqx9#(n1rLMb50?b0ChEzrloX>N?ivCo;IQKQ&hRK*0R}W zeQ|ttJm~{zJUB2AL8#z@cjvY^Ec@`L%p{jBg}g`NJSk<+LvIbZH^(yFjkunPQl#~thzguY|^@v8qm`j-$s zNTZ1H4i{k9!*B3yK1Z!;LR1j!Ef2vdlb%;{iHNvkvE1-bGr3?!mC#d`L807$+m|1@ zDS0vSZf>8es>m*T;(2r0#sh%<;AtU;ik|w^zf-);6H&ee(Is;mYcheerAI3I_F4Jx zndl=`^R5dX6TSpGVREnG5Owppjc=ZvmkrLv%LJrl}h`Cj4sy@ ze{~C^sVe{J79{Aa46Qy;!T{MzbC=yC+Iez8wePe40cRhblUbv-iWHfxTU_MdFS$;n;WL|McAgIO2)IPMC0e$v)5P`y4XXwY3GWMc@q0f4x{ zsHPPPc{Fl8)e>~mzt`n_i#}uIfPjyhe}@p!N?+}Y&MU#{XbuoBzB5gC{?>X z4Pa7(hELD7Ec=zYhD3N$G&s8C$*%+f;&U) zY;xqw_3#!WYd7cn*ER3XR#G=ZSIKl!_{}$p1B_tBQI#d;g#syDL~X-{jWNKQxSm7V zJl%I{Yb6uP^@69)?~OBzSGok9PL8~*Yu)r_r#tUmwc-Fjv4o>lXi@J;TIS^DIL6%t zAOY;>iIAAz1{kOB7fL<`McS@owN{#^lBJ2{3D()@nLpq@HfY1RmX>F;;xVts(g!8H zCyHkx@kNt8Din%#lzZIY;xVdPi<_>z=l#-2>Tu8Ao7RI$!mMc1(`A*(?q?Gv^?i48 z3U5kPo2Km*qBxfZZCuNl_^r&TI^O=%7s4vPZ8#$&VUmDE$-G_gKn@YlH^v!qSAO{L z)u%z_)2ISVoNO4_!cdC~JI8&4AJ0zMMXQ&qbqel^xpp;ahb$D1w4kgGOsH{M(l&a3 zMm)j0@SLzeE9Y9?FmezFR5TZVgLn5x)x~OSx${=qUip-Mq3;czv2MyBZ8oosZVpo~ z;LImi4Z%Wm5EB~3U5yJH43#2>$g6{;$O7O&p0`kRUjDO^Gl~?V=D==6x4*eDJ0tNe za#5(FKzom)RTf^tCo@_}S1!K6uhY-kF($FCYj&IEv}Jjg_@@`Qpa$+;D8a!*F>1f6 zd>1*CyUJ$13AJ(6IDR=e-mbCrii!%R6L}{l-!$xxi+D5(x=x*BdBLQ+8?~Q zXlM$Di@A8ixvZtehV?3dM@TJeSEJ{ zD^06a$lVEdT_?fE+S?e68S|*+9pivLZ{;=rf&9OBc7wuVzb2PQWk`=Zyp|dwro;lV z!6s;HV{k}W|1yvR*C5ud`A2LRsD%CE{l)hM#z9GLg-4-OR1i8^%|W62F^Y?a^)0rC za!TG}{7rXQT$z$sg3>B@CRL8eCxWAJI=#q6FsyHdQlI2CY7B%NPfV_?$=vGH=f%1? zr>eV<63eu~=XUS83c)e^($a32*A7n>HWcr-vtae;)gxOi#Z+ZuEvsUm1|4v_uN2HB zE<@)PNbIE&idB=O!Or|fa%d-sRmNC(z$$`UlzzLkw8#bQy)tZf0f1+a4%!7S&@TLM z-alw6Y2$x&HDgKqt_PC;z3E8*e{`X-6i616d^9-;;CPYC_8rShm-6)?G6y6=08O5S z1-XZJ6ShY|om9#VR&eUVMLt26pM zcmRtilvxruSIXBMqNJD+X~ALXn8aSC@3bY~y748X;($&UTP&PUu`O9k7cgp?q{?RZ z=G5sEAL4^=TCA=~j?d2eOs0v^K!b1XMfIeC+7O-jIZ3vG^{iPI89$g! z-K;;Nt(noVIdnS3bhz9=iEV`V2P`(}++`cyg}d`>lg?(4Ft!C2WTUNw1K8gQ_)b!S z10OgcY}a!aIa1u^O!wH_i10fZ(BU*R&bIEO0Aq-CuNMO| z(6n?sm7az~$Y9I`dKqClgtxaVX2jO|UR z{{wJ)w;d-c3u$4ItnQtV0HbGK_zHi(y6^>*g#nhGsx)I|Ci)WQJwRQ?&omb zM@vyH!lM&T~X~zERGtNfv?Di%v?$< zvl7*Vo-`A%*pYtb26N;3@JQJIDJoD{$ZCwp@K~cK*+kaS4Hn4{9!gi`6h0n7a1nbHa9ZVYUJkBz&Ng zgN|`VA8>J9x+4$P>4EXIsw2iPBECn@+W`<3&2ksRq$*0BttQy{YQgw_ zpF;odoH_yS|L0fz4>$Q-Re}(jV$aOM{6qeRmi~@c{hc&1zE0o+Qd33zsfrtxRcF?BdX?Ku4C(Gz@Y%dDnKdVBN*ryEZ0kiMgrgOjq_5mi}3Q}Z** Yh$Cu(BLnXN(ubgPh9(9@r|hHt2f&t$wEzGB literal 0 HcmV?d00001 diff --git a/input/kinetics/families/Surface_EleyRideal_Addition_Multiple_Bond/groups.py b/input/kinetics/families/Surface_EleyRideal_Addition_Multiple_Bond/groups.py new file mode 100644 index 0000000000..fdd716ba12 --- /dev/null +++ b/input/kinetics/families/Surface_EleyRideal_Addition_Multiple_Bond/groups.py @@ -0,0 +1,301 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_EleyRideal_Addition_Multiple_Bond/groups" +shortDesc = u"" +longDesc = u""" +Eeley Rideal reaction with a gas phase double, triple, or quadruple bonded species with a species (most likely hydrogen) directly bonded to the surface. + + *2 *4=*3 *3-*4-*2 + | ----> | +~*1~ + ~*1~ + +The rate, which should be in mol/m2/s, +will be given by k * (mol/m2) * (mol/m3) +so k should be in (m3/mol/s). + +This is from Theoretical Investigation of the Mechanisms for Olefinic Hydrogenation on +Pt(110) and Pt(111) Surfaces +Vincent Maurice & Christian Minot, J. Phys. Chem. 1990, 94, 8579-8588 + +and inspired by Ethylene Dimerization and Oligomerization to 1-Butene and Higher Olefins with Chromium-Promoted Cobalt on Carbon Catalyst by Xu et al. Doi:10.1021/acscatal.7b03205 + +""" + +template(reactants=["Adsorbate1", "Gas"], products=["Adsorbate2"], ownReverse=False) + +reverse = "Surface_EleyRideal_Deletion_Multiple_Bond" + +reactantNum=2 +productNum=1 + +recipe(actions=[ + ['BREAK_BOND', '*1', 1, '*2'], + ['CHANGE_BOND', '*3', -1, '*4'], + ['FORM_BOND', '*1', 1, '*3'], + ['FORM_BOND', '*2', 1, '*4'], +]) + +entry( + index = 1, + label = "Adsorbate1", + group = +""" +1 *1 X ux px cx {2,S} +2 *2 R ux px cx {1,S} +""", + kinetics = None, +) + +entry( + index = 2, + label="Gas", + group = +""" +1 *3 R!H ux px cx {2,[D,T,Q]} +2 *4 R!H ux px cx {1,[D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 3, + label="*H", + group = +""" +1 *1 X u0 p0 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} +""", + kinetics = None, +) + +entry( + index = 4, + label="*C", + group = +""" +1 *1 X u0 p0 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} +""", + kinetics = None, +) + +entry( + index = 5, + label="R=R", + group = +""" +1 *3 R!H ux px cx {2,D} +2 *4 R!H ux px cx {1,D} +""", + kinetics = None, +) + +entry( + index = 6, + label="R#R", + group = +""" +1 *3 R!H ux px cx {2,T} +2 *4 R!H ux px cx {1,T} +""", + kinetics = None, +) + +entry( + index = 7, + label="C=C", + group = +""" +1 *3 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *4 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", + kinetics = None, +) + +entry( + index = 8, + label="C#C", + group = +""" +1 *3 C u0 p0 c0 {2,T} {3,S} +2 *4 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + kinetics = None, +) + +entry( + index = 9, + label="*C2", + group = +""" +1 *1 X u0 p0 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +""", + kinetics = None, +) + +entry( + index = 10, + label="*C12+", + group = +""" +1 *1 X u0 p0 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S} +6 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} +7 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} +8 C u0 p0 c0 {7,S} {9,S} {22,S} {23,S} +9 C u0 p0 c0 {8,S} {10,S} {24,S} {25,S} +10 C u0 p0 c0 {9,S} {11,S} {26,S} {27,S} +11 C u0 p0 c0 {10,S} {12,S} {28,S} {29,S} +12 C u0 p0 c0 {11,S} {13,S} {30,S} {31,S} +13 C u0 p0 c0 {12,S} {14,S} {32,S} {33,S} +14 C u0 p0 c0 {13,S} {15,S} {34,S} {35,S} +15 C u0 p0 c0 {14,S} {36,S} {37,S} {38,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {14,S} +36 H u0 p0 c0 {15,S} +37 H u0 p0 c0 {15,S} +38 R u0 p0 c0 {15,S} +""", + kinetics = None, +) + +entry( + index = 11, + label="*C4", + group = +""" +1 *1 X u0 p0 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +7 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +""", + kinetics = None, +) + +entry( + index = 12, + label="*C6", + group = +""" +1 *1 X u0 p0 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +7 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +15 C u0 p0 c0 {14,S} {18,S} {19,S} {20,S} +16 H u0 p0 c0 {14,S} +17 H u0 p0 c0 {14,S} +18 H u0 p0 c0 {15,S} +19 H u0 p0 c0 {15,S} +20 H u0 p0 c0 {15,S} +""", + kinetics = None, +) + +entry( + index = 12, + label="*C8", + group = +""" +1 *1 X u0 p0 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +7 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +15 C u0 p0 c0 {14,S} {18,S} {19,S} {20,S} +16 H u0 p0 c0 {14,S} +17 H u0 p0 c0 {14,S} +18 H u0 p0 c0 {15,S} +19 H u0 p0 c0 {15,S} +20 C u0 p0 c0 {15,S} {21,S} {22,S} {23,S} +21 C u0 p0 c0 {20,S} {24,S} {25,S} {26,S} +22 H u0 p0 c0 {20,S} +23 H u0 p0 c0 {20,S} +24 H u0 p0 c0 {21,S} +25 H u0 p0 c0 {21,S} +26 H u0 p0 c0 {21,S} +""", + kinetics = None, +) + +tree( +""" +L1: Adsorbate1 + L2: *H + L2: *C + L3: *C2 + L3: *C4 + L3: *C6 + L3: *C8 + L3: *C12+ +L1: Gas + L2: R=R + L3: C=C + L2: R#R + L3: C#C +""" +) + diff --git a/input/kinetics/families/Surface_EleyRideal_Addition_Multiple_Bond/rules.py b/input/kinetics/families/Surface_EleyRideal_Addition_Multiple_Bond/rules.py new file mode 100644 index 0000000000..53cc8167ac --- /dev/null +++ b/input/kinetics/families/Surface_EleyRideal_Addition_Multiple_Bond/rules.py @@ -0,0 +1,135 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_EleyRideal_Addition_Multiple_Bond/rules" +shortDesc = u"" +longDesc = u""" +Eley Rideal mechanism for a gas phase double or triple bonded species. +""" +entry( + index = 1, + label = "Adsorbate1;Gas", + kinetics = StickingCoefficientBEP( + A = 5e-6, + n = 0, + alpha = 0, + E0 = (68.66, 'kJ/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""E0 is Ea from Xu et al. Doi:10.1021/acscatal.7b03205""" +) + +entry( + index = 2, + label = "*C;R=R", + kinetics = StickingCoefficientBEP( + A = 5e-2, + n = 0, + alpha = 0, + E0 = (68.66, 'kJ/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""E0 is Ea from Xu et al. Doi:10.1021/acscatal.7b03205""" +) + +entry( + index = 3, + label = "*C12+;Gas", + kinetics = StickingCoefficientBEP( + A = 5e-3, + n = 0, + alpha = 0, + E0 = (85., 'kJ/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""Made up""" +) + +entry( + index = 4, + label = "*C6;R=R", + kinetics = StickingCoefficientBEP( + A = 5e-2, + n = 0, + alpha = 0, + E0 = (77.62, 'kJ/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""E0 is Ea from Xu et al. Doi:10.1021/acscatal.7b03205""" +) + +entry( + index = 5, + label = "*C8;R=R", + kinetics = StickingCoefficientBEP( + A = 5e-2, + n = 0, + alpha = 0, + E0 = (77.62, 'kJ/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""Same as *C6. E0 is Ea from Xu et al. Doi:10.1021/acscatal.7b03205""" +) + +entry( + index = 6, + label = "*H;R=R", + kinetics = StickingCoefficientBEP( + A = 5e-2, + n = 0, + alpha = 0, + E0 = (68.66, 'kJ/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""Same as *C""" +) + +entry( + index = 7, + label = "*C2;R=R", + kinetics = StickingCoefficientBEP( + A = 5e-2, + n = 0, + alpha = 0, + E0 = (68.66, 'kJ/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""E0 is Ea from Xu et al. Doi:10.1021/acscatal.7b03205""" +) + +entry( + index = 8, + label = "*C4;R=R", + kinetics = StickingCoefficientBEP( + A = 5e-2, + n = 0, + alpha = 0, + E0 = (68.34, 'kJ/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""E0 is Ea from Xu et al. Doi:10.1021/acscatal.7b03205""" +) diff --git a/input/kinetics/families/Surface_EleyRideal_Addition_Multiple_Bond/template.cdx b/input/kinetics/families/Surface_EleyRideal_Addition_Multiple_Bond/template.cdx new file mode 100644 index 0000000000000000000000000000000000000000..70bfa459db7d30c99a73f0ffe139a3aa51a0c8da GIT binary patch literal 3322 zcmb_eU2IfE6h3qB-R|9=wlp9VQ5Y=JmSWijv73tlp{*972^4|`N#%BXX|LYht-Gt; zDu#&?sXS<7G(7lbVgiXT#$WIU@sH9Fj6Nz+9x%bgAQ&GACamY2{b@H~P0Y?_&&-@T zbLN}#H+R<)on4V=Bx2~Afa#`asKaeYJBOV_SK1zx(T?_Ld!#)YS!+TaE@Yj=h-YV= z_V{4V(B{DSWS@vWcK}8^_KR}|-xMNXk``_njnxGW)%hR*P-_YhrXPuAAX$e5x@mMj zjUFZvuEA+Nky<3MiFlnvx`@=78eE5P`)q{Xd!s5L{<=4O}sWFEh~`(?;&10@icP|>R(pz7dqY& zG^8k?$MCj!Zpg%z&lhN^ubdH={z@TVv?9^*chT^{#u*I`z%g< zu+vRA88CAs3($i(|i=6{~~}2Jw$~5i}Of^)$xObkks= znBeK&GP6w*)V48cdt(_FH=hVK;L4_y>$%Axxh>@; zapxz@>~*~C4CbfI>`c34Do^gjXtm^LmCS8v2X%fPA}^LDccnZ_o@Cxb?!Z7sb|;kob>it^2<;?j(VJAdaOAkx7wqY{EBz?ICfU1_OUH2`E`iW zA-iqIMoWIfnmSPxYWkM%-ASrWvkbC#SaOotBU{jhXV}71OhaJ`tY8@35Fio``%rC5 zQ>#!fp`|Gir`vbvnMK-sj_+mASnL-fkU1Fn0_vG+>JoBj=g_)A(R3grthYSTl#huZ zM$JO-s~1u8Trl8J@r3V_!zkAwxX*`Kt`Q(eIyIywNTioAAeXAro?Gc|gbv=bis@RU zI^4&!us?$1C-o@O>#zptO5xYSP&%3JY0?}K5E7c#(){GBIG^Bo9nCkKD9`Il>z7aP zI_=R^Tk&2qOW5f@4g=kPG3aXjEbB|aP;+q|ivcuj-z}o+4)MM_Ke>R`-!wL(MD0&WVQC3b5~FeTbksu=k76M#Zr; zJ~_f;dLGEOWF0zYcGyN4wgJ&cQ5<~gDTGa)X#u0g0J?+^d-6e$o(q#mfC!0`d-vfI zS+3=bEv_v(4b58;V)BhEtmJNV@4zhUO<<@vu9JJ;-R_EOKb_-!OZfs+5USwb1+fGJ zn+cM5MOSUEV z(lP%AdrDAL1`+m@pr{PO8iwst4#Fn)E@StS?a94#nOnM7R~cL?CB}{5PEq;*AtkL~ zsH?SzqnMpHrXJ&Jb$d1KK-ozLSAyslucRIq|7C|lc9IIm50}vK-mmFV@R6Tl?sb zeLN=Kxr5KMwdt7IqmGiL5OveZ;uc{aA0XIA7#Ci2LCuGBKHjf*QrNsFc-eI5%uwKScwEU&Gx%3d)SvQrG_!cHpSviu* zWZVJIk^55V880L~Z+MWumMCUS;d8$Y-+eWX$m-O~NJZELdeN!uYheSpK44E@G1KiI DMJ_10 literal 0 HcmV?d00001 diff --git a/input/kinetics/families/Surface_EleyRideal_Addition_Multiple_Bond/template.eps b/input/kinetics/families/Surface_EleyRideal_Addition_Multiple_Bond/template.eps new file mode 100644 index 0000000000..537444a7c3 --- /dev/null +++ b/input/kinetics/families/Surface_EleyRideal_Addition_Multiple_Bond/template.eps @@ -0,0 +1,541 @@ +%!PS-Adobe-2.0 EPSF-1.2 +%%Creator: ChemDraw 17.1.0.105 +%%Title: template.eps +%%CreationDate: 12/6/2019 11:35 AM +%%DocumentSuppliedProcSets: chemdict30 24 13 +%%DocumentFonts: Helvetica Helvetica Times-Roman +%%BoundingBox: 125 336 414 383 +%%DocumentProcessColors: Cyan Magenta Yellow Black +%%EndComments +%%BeginProcSet: chemdict30 24 13 +% ChemDraw Laser Prep +% © 1985-2018 PerkinElmer Informatics, Inc. All rights reserved. +userdict/chemdict30 210 dict put +chemdict30 begin/version 24 def/sv 13 def +/b{bind def}bind def/L{load def}b/R{null def}b/d/def L/a/add L/al/aload L +/as/astore L/at/atan L/cp/closepath L/cv/curveto L/cw/currentlinewidth L +/cpt/currentpoint L/dv/div L/D/dup L/e/exch L/F/false L/f/fill L/fa/forall L +/g/get L/gi/getinterval L/gr/grestore L/gs/gsave L/ie/ifelse L/ix/index L +/l/lineto L/mt/matrix L/M/moveto L/m/mul L/n/neg L/np/newpath L/pb/pathbbox L +/P/pop L/r/roll L/rl/rlineto L/rm/rmoveto L/ro/rotate L/rp/repeat L +/ru/round L/sc/scale L/sl/setlinewidth L/sm/setmatrix L/st/stroke L +/sp/strokepath L/sq/sqrt L/s/sub L/T/true L/tr/transform L/xl/translate L +/xc/exec L/A R/N R/St R/X R/Y R/aL R/bL R/bS R/bd R/bs R/cX R/cY R/ch R/co R +/fB R/fI R/fS R/fZ R/fl R/ft R/iX R/iY R/idx R/lh R/llx R/lly R/lp R/nH R +/nSq R/newdict R/ps R/rad R/rev R/sL R/sba R/sbl R/sbs R/sn R/spa R/tB R +/typ R/urx R/ury R/w R/wF R/xX R/xY R/rBg R/gBg R/bBg R/gry R/rDst R/gDst R +/bDst R/cpd R/Aeq R/Ath R/Aos R/Ach R/ed R/sf 20 d/cW 20 d/lW 20 d/bW 75 d +/wF 1.5 d/aF 11.875 d/aR 0.263 d/aA 50 d/hS 54 d/pA 32 d/sh F d/S{sf m}b +/dL{[hS] 0 setdash}b/o{1 ix}b/rot{3 -1 r}b/x{e d}b/CMT mt d/TM mt d +/SM{CMT sm}b/XY{X D m Y D m a sq}b/s1 1 string d/fp{T charpath flattenpath}b +/p{tr ru 0.25 a e ru 0.25 a e itransform}b/Wd{65536. dv}b +/C{Wd rot Wd rot Wd rot setrgbcolor}b +/setcmykcolor where{P/sk/setcmykcolor L}{/sk{4 1 r 3{3 ix a D 0 lt{P 0}if D 1\ + gt{P 1}if 1 e s 3 1 r}rp setrgbcolor P}b}ie/sg{D currenthsbcolor P rot seths\ +bcolor currenthsbcolor e P e P o s D m .001 gt{setgray}{P}ie}b +/sBg{65535 dv/bBg x 65535 dv/gBg x 65535 dv/rBg +x}b +/sRmp{currentrgbcolor bBg e s/bDst x gBg e s/gDst x rBg e s/rDst x}b +/dD{np 2 1 r 4 2 r xl 2 dv D sc -1 0 M 0 -1 l 1 0 l 0 1 l cp SM 0 ne{f}{lW 0.\ +8 m sl st}ie}b +/dM{gs np 3 1 r xl D sc 0 4 M 0 -8 rl 3.5 2 rm -7 4 rl 0 -4 rm 7 4 rl SM st g\ +r}b/dQ{gs np 0 360 arc 0.5 sg f gr}b +/dR{lW 0.8 m sl 2 ix s/Y x 2 ix s/X x xl Rr SM st}b +/dT{fp pb 3 1 r s 3 2 r s 2 1 r rm f}b/N 0 d/db{array/bs x/N 0 d}b +/B{bs N rot put/N N 1 a d}b +/SpA{gs np o o xl rot s e rot s o 0 ne o 0 ne or{at ro}{P P}ie +aR aL m n D aL a 0 M 0 o n aA n aA arc cp f gr}b +/SpH{gs np o o xl rot s e rot s o 0 ne o 0 ne or{at ro}{P P}ie +0 cw 2 dv xl +aR aL m n D aL a 0 M 0 o n aA n 0 arc cp f gr}b/Sp{/St x 0.316/aR x gs +aF lW m 0.8 m St 4 and 0 ne{bW m lW dv bW sl}if/aL x +St 8 and 0 ne{8 ix 8 ix 3 ix 3 ix SpA}if +St 16 and 0 ne{2 ix 6 m 1 a D ix e D ix e D ix e D ix e P SpA}if +St 32 and 0 ne{8 ix 8 ix 3 ix 3 ix SpH}if +St 64 and 0 ne{2 ix 6 m 1 a D ix e D ix e D ix e D ix e P SpH}if +St 2 and 0 ne{St 4 and 0 ne{[hS bW m lW dv] 0 setdash}{dL}ie}if +np M{cv}rp St 128 and 0 ne{f}{st}ie gr}b/Ha{gs np 3 1 r +xl D sc -.7 1.4 M 0.7 1.4 l -.7 2.4 M 0.7 2.4 l SM st gr}b +/OP{3 ix 3 ix xl 3 -1 r s 3 1 r +e s o o at ro D m e D m a sq}b +/OB{/bS x OP D bS dv D lW 2 m lt{P lW 2 m}if/bd x}b +/DA{np 0 0 M aL 0 aR aL m 180 aA s 180 aA a arc cp f}b +/OA{np 0 cw -2 dv M aL 0 aR aL m 180 aA s +180 arc 0 cw -2 dv rl cp f}b +/Ast{SM cw 0.8 m sl st}b/SA{aF m lW m/aL x 0.263/aR x aL 1 aR s m np 0 M + rad 0 l gs Ast gr}b +/CA{aF lW m 0.8 m/aL x 0.316/aR x aL 1 aR s m 2 dv rad D m o D m s D 0 le{P +P P}{sq at 2 +m np rad 0 rad 180 6 -1 r s 180 6 -1 r s arc gs Ast gr cpt +e at ro}ie}b/AA{np rad 0 rad 180 180 6 -1 r a arc gs SM st gr}b +/RA{lW m/w x np rad w M w .7 dv w l rad w n M w .7 dv w n l w + .35 dv w 2 m M 0 0 +l w .35 dv w -2 m l st}b +/HA{lW m/w x np 0 0 M w 2 m D l w 2 m w l rad w l rad w n l w 2 m +w n l w 2 m D n l cp st}b +/Ar1{gs 5 1 r OP/rad x{{2.25 SA DA}{1.5 SA DA}{1 SA DA}{lW 4 m sl 4.5 SA DA} +{lW 4 m sl 3 SA DA}{lW 4 m sl 2 SA +DA}{270 CA DA}{180 CA DA}{120 CA DA}{90 CA DA}{2.5 RA}{2.5 +HA}{1 -1 sc 270 CA DA}{1 -1 sc 180 CA DA}{1 -1 sc 120 CA DA}{1 -1 sc 90 CA +DA}{5 RA}{5 HA}{dL 2.25 SA DA}{dL 1.5 SA DA}{dL 1 SA DA}{2.25 SA OA}{1.5 SA +OA}{1 SA OA}{1 -1 sc 2.25 SA OA}{1 -1 sc 1.5 SA OA} +{1 -1 sc 1 SA OA}{270 CA OA}{180 CA OA}{120 CA OA}{90 CA OA}{1 -1 sc 270 CA +OA}{1 -1 sc 180 CA OA}{1 -1 sc 120 CA OA}{1 -1 sc 90 CA OA}{1 -1 sc 270 +AA}{1 -1 sc 180 AA}{1 -1 sc 120 AA}{1 -1 sc 90 AA}}e g xc +gr}b/ac{arcto 4{P}rp}b/rO{4 cw m}b/Cr{0 0 1 0 360 arc}b/Ac{XY D sc Cr SM}b +/OrA{Y X at ro XY D rev{neg}if sc}b/Ov{OrA 1 0.4 sc Cr SM}b +/Asc{OrA 1 27 dv D sc}b/LB{9 -6 M +21 -10 27 -8 27 0 cv +27 8 21 10 9 6 cv +-3 2 -3 -2 9 -6 cv +cp}b/DLB{0 0 M +0 0 -9.51 9.65 -9.51 18.02 cv +-9.51 23.22 -6.75 27 0 27 cv +6.75 27 9.51 23.22 9.51 18.02 cv +9.51 9.65 0 0 0 0 cv +cp}b/ZLB{LB}b +/dt{gs np M SM cpt np rot 4.5 dv 0 360 arc f gr}b +/whf{gs 1 setgray f gr SM st}b/blf{gs f gr SM st}b/Rr{0 rO M +0 Y X Y rO ac +X Y X 0 rO ac +X 0 0 0 rO ac +0 0 0 Y rO ac +cp}b/Rc{0 0 M +0 Y l +X Y l +X 0 l +cp +}b/grf{gs 0.5 sg f gr SM st}b/gG{D 32 dv D m 1 e s/gry x +currentrgbcolor bDst gry m a 3 1 r gDst gry m a 3 1 r rDst gry m a 3 1 r +setrgbcolor}b/gS{dtransform CMT idtransform +m D 0 lt{n}if sq n D +CMT dtransform idtransform +e 2 m e +xl +7 m 32 a 256 dv D sc}b/gLB{sh{sRmp +32 -0.5 0.5{gs +gG +13.5 0 xl +D 32 s 64 dv 13.5 m D 7 m 24 dv +gS +-13.5 0 xl +LB f +gr}for +LB SM st}{LB grf}ie}b/gOv{sh{sRmp +32 -0.5 0.5{gs +gG +D 32 s 64 dv 0.65 m D +gS +Cr f +gr}for +Cr SM st}{Cr grf}ie}b/gAc{sh{sRmp +32 -0.5 0.5{gs +gG +D 32 s 64 dv D +gS +Cr f +gr}for +Cr SM st}{Cr grf}ie}b +/gDLB{sh{sRmp +32 -0.5 0.5{gs +gG +0 13.5 xl +D 32 s 64 dv 13.5 m D 7 m 24 dv e +gS +0 -13.5 xl +DLB f +gr}for +DLB SM st}{DLB grf}ie}b/gRr{sh{sRmp +32 -0.5 0.5{gs +gG +X 2 dv Y 2 dv xl +D 32 s 64 dv X Y lt{X}{Y}ie m 0.25 m D +gS +X -2 dv Y -2 dv xl +Rr f +gr}for +Rr SM st}{Rr grf}ie}b/gRc{sh{sRmp +32 -0.5 0.5{gs +gG +X 2 dv Y 2 dv xl +D 32 s 64 dv X Y lt{X}{Y}ie m 0.25 m D +gS +X -2 dv Y -2 dv xl +Rc f +gr}for +Rc SM st}{Rc grf}ie}b/gZLB{gLB}b/Ath{Y X at ro XY 2 dv/rad x gs D SA DA gr + rad 2 m 0 xl 180 ro SA DA}b/Aeq{Y X at ro XY/rad x +rev{1 -1 sc}if +gs +0 lW 2 m xl +D SA OA +gr +rad 0 xl +180 ro +0 lW 2 m xl +SA OA}b/Aos{X Y M SM cpt xl XY e dv lW 1.667 m o o lt{e}if P D sc}b/Ach{5 Aos +gs/Helvetica findfont[1 0 0 -1 0 0]makefont 5.5 scalefont setfont +D stringwidth P 2 dv D 1 a/rad x +n 0 M show gr +rad 2 s -5 M +rad n -5 rad n 1 2 ac +rad n 1 rad 1 2 ac +rad 1 rad -5 2 ac +rad -5 rad n -5 2 ac +cp Ast}b/Ar{D 39 lt{Ar1} +{gs 5 1 r o o xl 3 -1 r e s 3 1 r s e +o 0 lt o 0 lt ne/rev x +D 0 lt{1 -1 sc neg}if/Y x D 0 lt{-1 1 sc neg} +if/X x np{{Y 16 div D 2 S lt{P 2 S}if/lp x +lp 0 M 0 0 l 0 Y l lp Y l +X lp s 0 M X 0 l X Y l X lp s Y l SM st}{Y 16 div D 2 S lt{P 2 S}if/lp x +lp 0 M +0 0 0 Y lp ac +0 Y 2 dv lp neg o lp ac +0 Y 2 dv 0 Y lp ac +0 Y lp Y lp ac +X lp s 0 M +X 0 X Y lp ac +X Y 2 dv X lp a o lp ac +X Y 2 dv X Y lp ac +X Y X lp s Y lp ac SM st}{Y D 2 dv Y 180 pA s 180 pA a arc st +np X Y s Y 2 dv +Y pA D neg arcn st}{Rc SM st}{X lW 2 dv a lW -2 dv M +rO D rl +X lW 2 dv a rO a Y lW 2 dv a rO a l +rO lW -2 dv a Y lW 2 dv a rO a l +lW -2 dv Y lW 2 dv a l +0 Y l X Y l X 0 l cp f +0 0 M +0 Y l +X Y l +X 0 l cp +SM st}{Rr SM st}{rO Y M rO rO xl +0 Y X Y rO ac +X Y X 0 rO ac +X 0 0 0 rO ac +rO neg D xl X Y 0 Y rO ac +cp f +Rr st}{Ac st}{OrA gAc}{Ov st}{OrA 1 .4 sc gOv}{Asc LB whf}{Asc gLB} +{Asc gs gLB gr +-1 -1 sc LB whf}{Asc gs gLB gr +-0.4 -0.4 sc LB whf}{Asc LB gs whf gr +np -0.4 -0.4 sc gLB}{Asc DLB -1 -1 sc DLB gs whf gr +np 90 ro gs gDLB gr -1 -1 sc gDLB}{Asc gs -1 -1 sc ZLB whf gr +gs 3.6 12 sc gOv gr +ZLB whf}{Asc gs -1 -1 sc gZLB gr +gs 3.6 12 sc Cr whf gr +gZLB}{0 0 M X Y l SM st}{bW sl 0 0 M X Y l SM st} +{dL 0 0 M X Y l SM st}{OrA 1 16 dv D sc +0 -1 M +0 0 1 0 1 ac +8 0 8 1 1 ac +8 0 16 0 1 ac +16 0 16 -1 1 ac +SM st}{XY D 0 0 dt X Y dt}{XY 2 dv X Y dt}{XY D X Y dt 0 0 M SM cpt xl +2 dv D sc +1 0 M -1 0 l +0 1 M 0 -1 l +Ast}{XY D X Y dt 0 0 M SM cpt xl +2 dv D sc +1 0 M -1 0 l +Ast}{4.5 Aos +1 0 M -1 0 l +0 1 M 0 -1 l +2 0 M 0 0 2 0 360 arc +Ast}{4.5 Aos +1 0 M -1 0 l +2 0 M 0 0 2 0 360 arc +Ast}{2.25 Ath}{1.5 Ath}{1 Ath}{2.25 Aeq}{1.5 Aeq}{1 Aeq}{OrA 1 16 dv D sc +0 -1 M 0 0 l 16 0 l 16 -1 l SM st}{5 Aos +1 -1 M -1 -1 l +0 2 M 0 -2 l +Ast}{5 Aos +1 -1 M -1 -1 l +1 1 M -1 1 l +0 2 M 0 -2 l +Ast}{4.5 Aos +1 0 M -1 0 l +0 1 M 0 -1 l +Ast}{4.5 Aos +1 0 M -1 0 l +Ast}{gRc}{gRr}{Rc blf}{Rr blf}{Ac blf}{Ov blf}{Asc DLB -1 -1 sc DLB gs whf gr +np 90 ro DLB -1 -1 sc DLB blf}{Asc gs -1 -1 sc ZLB blf gr +gs 3.6 12 sc Cr whf gr +ZLB blf}{Asc gs -1 -1 sc ZLB whf gr +gs 3.6 12 sc Cr blf gr +ZLB whf}{Asc LB gs whf gr +np -0.4 -0.4 sc LB blf}{Asc LB gs f gr gs SM st gr +np -0.4 -0.4 sc LB whf}{Asc LB blf}{Asc LB gs f gr gs SM st gr +np -1 -1 sc LB whf}{Ac whf}{OrA gAc}{Ac blf}{Ov whf} +{OrA 1 .4 sc gOv}{Ov blf}{(Rac)Ach}{(Abs)Ach}{(Rel)Ach} +}e 39 s g xc gr}ie}b/DS{np M l st}b +/DD{gs dL DS gr}b/DB{gs 12 OB bW sl np 0 0 M 0 l st gr}b/ap{e 3 ix a +e 2 ix a}b/PT{D 2 4 gi al P OP D 1 sc +o length 6 gt{P 6 g}{e P 8 dv}ie +D lW 2 m lt{P lW 2 m}if +0 e +0 0 +3 -1 r s 3 1 r e s e +0 0 M 1 0 l +0 0 ap M 1 0 ap l +e n e n +0 0 ap M 1 0 ap l +P P}b/DT{gs np PT SM st gr}b +/NH{lW s D hS dv ru +cvi D 0 eq{P 1}if/nH x +D hS nH m s +D 0 lt{P .1 s nH dv}{nH 2 a dv D 0 xl 2 m s nH dv}ie}b +/Bd{D type/arraytype ne{bs e g}if{{P}{{{DS}{DD}{gs 12 OB np +bW 2 dv/bd x +lW 2 dv e D NH e{D bd M bd n l}for +st gr}{gs 12 OB np +lW 2 dv 0 xl NH 1 sc +bW 2 dv wF m nH 1 a dv/bd x +0 1 nH +{D 1 a bd m o o M n l}for SM st gr}{P}{DB}{gs 12 OB +np 0 lW 2 dv o o n M l bW 2 dv +wF m o o l n l +cp f gr}{P}{gs 12 OB/bL x +bW 2 dv D lW lt{P lW}if/bd x np 0 0 M +bL bd 4 m dv ru 2 o o lt{e}if P cvi/nSq x +bL nSq 2 m dv D sc +nSq{.135 .667 .865 .667 1 0 rcurveto +.135 -.667 .865 -.667 1 0 rcurveto}rp SM st gr}{gs 12 OB +np 0 lW 2 dv o o n M l bW 2 dv +wF m o o l n l +cp SM lW 0.8 m sl st gr}{P}{4 2 r gs OP/rad x 1 SA DA gr}{P} +}o 1 g 1 s g e 2 4 gi al P +5 -1 r xc}{al P 8 ix 1 eq{DD}{DS}ie 5 -1 r 2 eq{DB}{DS}ie P}{DT}}o 0 g g xc}b +/ed{gs cpt np cw 2 dv 0 360 arc f gr}b +/SPe{gs 0 e xl 1 1 S dv D n sc CMT currentmatrix P lW sl 4.0 setmiterlimit +np}b/ws{Wd 0 32 4 -1 roll widthshow}b/blank/Times-Roman findfont/CharStrings +g/space g d/mv 256 array d/NUL/SOH/STX/ETX/EOT/ENQ/ACK/BEL/BS/HT/LF/VT +/FF/CR/SO/SI +/DLE/DC1/DC2/DC3/DC4/NAK/SYN/ETB/CAN/EM/SUB/ESC/FS/GS/RS/US +mv 0 32 gi as P +mv 32/Times-Roman findfont/Encoding get +32 96 gi putinterval +mv 39/quotesingle put +mv 96/grave put/unknown/unknown/quotesinglbase/florin/quotedblbase/ellipsis +/dagger/daggerdbl +/circumflex/perthousand/Scaron/guilsinglleft/OE/unknown/unknown/unknown +/unknown/quoteleft/quoteright/quotedblleft/quotedblright/bullet/endash +/emdash +/tilde/trademark/scaron/guilsinglright/oe/unknown/unknown/Ydieresis +/blank/exclamdown/cent/sterling/currency/yen/brokenbar/section +/dieresis/copyright/ordfeminine/guillemotleft/logicalnot/hyphen/registered +/macron +/degree/plusminus/twosuperior/threesuperior/acute/mu/paragraph +/periodcentered +/cedilla/onesuperior/ordmasculine/guillemotright/onequarter/onehalf +/threequarters/questiondown +/Agrave/Aacute/Acircumflex/Atilde/Adieresis/Aring/AE/Ccedilla +/Egrave/Eacute/Ecircumflex/Edieresis/Igrave/Iacute/Icircumflex/Idieresis +/Eth/Ntilde/Ograve/Oacute/Ocircumflex/Otilde/Odieresis/multiply +/Oslash/Ugrave/Uacute/Ucircumflex/Udieresis/Yacute/Thorn/germandbls +/agrave/aacute/acircumflex/atilde/adieresis/aring/ae/ccedilla +/egrave/eacute/ecircumflex/edieresis/igrave/iacute/icircumflex/idieresis +/eth/ntilde/ograve/oacute/ocircumflex/otilde/odieresis/divide +/oslash/ugrave/uacute/ucircumflex/udieresis/yacute/thorn/ydieresis +mv 128 128 gi as P/fSt 50 string d(ChemDraw)fSt copy P/fD{D/Symbol eq{ +findfont[1 0 0 -1 0 0]makefont}{D {findfont}stopped{/Helvetica findfont}if +D length dict/newdict x{ +1 index/FID ne{1 index/FontMatrix eq{[1 0 0 -1 0 0]matrix concatmatrix}if +newdict 3 1 r put}{P P}ie}forall +newdict/Encoding mv put +fSt 8 fSt length 8 sub gi cvs length 8 add +fSt 0 rot gi cvn newdict definefont}ie}b/ts{gs xl ro 0 0 M}b +/nl{0 e xl 0 0 M}b/tx{ft e g e sf m rot D 96 and 0 ne{ +64 and 0 ne{-0.5}{0.25}ie e 0.75 m}{P 0 e}ie +D 4 -1 r e scalefont setfont m cpt P e M}b +end +%%EndProcSet + +%%EndProlog +chemdict30 begin +/cW 40 def +/bW 80 def +/lW 20 def +/hS 54 def +/sh true def +719 SPe[ +/Helvetica +fD +/Helvetica +fD +/Times-Roman +fD]/ft x +2500 6720 M +8280 6720 l +8280 7660 l +2500 7660 l +cp +clip +np +65535 65535 65535 sBg +0 3310 7293 ts +0 0 0 C +0 12 0 tx +0 0 0 C +(+)show +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +20 D sl/lW x +6086 7179 M +5380 7179 l +st +5524 7239 M +6230 7239 l +st +gs +20 sl +6260 7189 +6260 7189 6260 7189 6085 7189 6260 7189 6260 7189 6060 7127 6085 7156 6085 +7189 6260 7189 6060 7127 6060 7127 4 6260 7189 129 Sp +gr +gs +20 sl +5350 7229 +5350 7229 5350 7229 5550 7291 5350 7229 5350 7229 5525 7241 5550 7291 5550 +7291 5350 7229 5525 7229 5525 7229 4 5350 7229 129 Sp +gr +gr +0 6801 7004 ts +0 +32896 0 C +64 10 0 tx +(3)show +0 10 0 tx +(R)show +gr +0 6813 7604 ts +65535 0 0 C +64 10 0 tx +(1)show +0 10 0 tx +(X)show +gr +0 2550 7004 ts +0 0 65535 C +64 10 0 tx +(2)show +0 10 0 tx +(R)show +gr +0 2562 7604 ts +65535 0 0 C +64 10 0 tx +(1)show +0 10 0 tx +(X)show +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +6972 7380 M +6952 7380 l +6948 7044 l +6968 7044 l +cp +f +gr +0 3982 7304 ts +65535 0 65535 C +64 +10 0 tx +(4)show +0 10 0 tx +(R)show +gr +0 4584 7306 ts +0 32896 0 C +64 10 1 tx +(3)show +0 10 1 tx +(R)show +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +4551 7217 M +4551 7237 l +4245 7237 l +4245 7217 l +cp +f +gr +0 7403 7006 ts +65535 0 65535 C +64 +10 1 tx +(4)show +0 10 1 tx +(R)show +gr +0 8003 7006 ts +0 0 65535 C +64 10 1 tx +(2)show +0 10 1 tx +(R)show +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +2697 7044 M +2717 7044 l +2720 7380 l +2700 7380 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +7365 6917 M +7364 6937 l +7064 6937 l +7064 6917 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +7968 6918 M +7968 6938 l +7666 6938 l +7666 6918 l +cp +f +gr +gr +end +%%Trailer +showpage diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index 2da5bb3acc..f7875bcfdd 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -81,6 +81,7 @@ 'Surface_Adsorption_Dissociative', 'Surface_Dissociation', 'Surface_Abstraction', + 'Surface_EleyRideal_Addition_Multiple_Bond', } # Surface chemistry families that are under development and not yet working well. From 4a08e28e9c4a4609e62b63fc8d228e01f7ee51f4 Mon Sep 17 00:00:00 2001 From: Emily Mazeau Date: Fri, 6 Dec 2019 15:35:07 -0500 Subject: [PATCH 02/28] Adding in Surface Migration family This is for a surface bonded molecule to "migrate" where it is bonded to the surface. This was family found in Ethylene Dimerization and Oligomerization to 1-Butene and Higher Olefins with Chromium-Promoted Cobalt on Carbon Catalyst Doi:10.1021/acscatal.7b03205 --- families/images/Surface_Migration.png | Bin 0 -> 7785 bytes .../families/Surface_Migration/groups.py | 156 +++++ .../families/Surface_Migration/rules.py | 100 ++++ .../families/Surface_Migration/template.cdx | Bin 0 -> 3166 bytes .../families/Surface_Migration/template.eps | 551 ++++++++++++++++++ input/kinetics/families/recommended.py | 1 + 6 files changed, 808 insertions(+) create mode 100644 families/images/Surface_Migration.png create mode 100644 input/kinetics/families/Surface_Migration/groups.py create mode 100644 input/kinetics/families/Surface_Migration/rules.py create mode 100644 input/kinetics/families/Surface_Migration/template.cdx create mode 100644 input/kinetics/families/Surface_Migration/template.eps diff --git a/families/images/Surface_Migration.png b/families/images/Surface_Migration.png new file mode 100644 index 0000000000000000000000000000000000000000..59ed63c85a45f77f20f363eada538e57e92f939e GIT binary patch literal 7785 zcmd^Edpy)@w|^K?DpZP!Y`d+RipKq#No6b7a*2dd!j2fX#(hR=rx3ebW5RB4gv{j4 ztp-EVt!J(8 z+&X1zu~B-5Gyq`Z$rH!z0T3?+K+H^T4K%VNuFo8LNcfuBm;tdH1)5(nG0^8V7pyFf zudKe-x$yg;k##{Q&W1wE4zB)%-W-GU0I9H(Hs(^S4QtlxZ1p*O>k$CT8YhpNIY#tx z2h8kQC!R?KjT}F;_mgC-#Q55t2U&+646hBk{%LKHgu&6?O^LgQ2Kf(aoBThO`)VHa znU6|}VS4(W{jlaFvX#pGu{P-AB`>RcgxGtQ0gUPZ24oL_sTI)~irDH~husE}@SA;W zZC3}R;~n6Saq&a)@U!5%|AXo0hpKi0r6=h*?1_UbF_DW)lK~8!nwqL}QULG@FdI?V zd!Un4SLKQ+6+=R_)aB5y*_=J$Q}(3;MgU|>3H{LlI|L@?Xp>$;zc6 ziKnbpH*W|`L^`LY=1!^rK(nGgJ9qY%sX2c7IOQG$G$Os6x-lZDUnf)KXNHqeBV+DP3-YUg^zoBb$lhlfS(4rxk7x z$6`aL_{(mTjPAG9Pn#)tr=F1VQn?ik2#hWbYP0aM+r4i)4Bdawym{BIFzfjWj<7;+ z3up{}OCH3?|Dev2ae?66Y2F^WD8{u;?y>8wXo`j;0z zJRu1@pU#${ZOz0{CQZo3pV+8gD9YJK;LrXx)nyprhGA7E zl@Y{&l9X_qpA>&R-LFQ%MXw1N6gQXHYD&tv_l_f%*W5s zFywd%&xoRNMDqUqV$V!WdID7eu+E1E;~nCfeot2r*p1EkmAEU{2?TDN9&^SE;9!*S z+yJey7@yUV$_Wo|K8)`U!>H@V2&(&$ju3zo_MP}Chc2RgQ!{kJ{BdNc_E#Q>?A=@a z`Z@xjuz&b>YgItEn_Ev{OYQdtv5_SMn*qpt;6rsa6MyXX-at~(iHIb`D9v}60C4c$ zpW4dLEOvxh3bDEDx#X1^EVhQl-m{YLp2R=^K$iajG;bk_&uVP@4a+Ec+VFa%8uDsI zv7Q(>q5@5}t3hhr80@lWy-rU0gLfa#a?gl^#>#ysz&PZUF~xad1RIa$RGs zL@`JU39+X@ISCaDZF+beoR;E#KK%=bA^vqr+B33Thg%OPD(IVg^^7E12f(a_nfO#N z% z2kGoC{7y{K!w*iHeVwq0BDF$#TPKai<)1ANx!Txbet%xLaED-O%xS($)mW^5jRIu#rzaR?M*awX&d-Tb4^&5# z9k@Qg+V1Pn{ru5$sj2S#cEMW+fUxL3e%a*LneyCRl3>gk;owzj3h(2H*&q9ogHQ;) zVNAD|KF51=6ZPe)xf7##QYnK zgKU|t|1ESZ6u#e5oNnJugg{xLUSIc_>(>iKj*gvORo{9gjY1~gZfsVEnK&8QuhGJf zuJU7`SAJqFh@iV8SQ~$1L@O|_x~Doa%V=RsA#|s+_b?N=t*z%%|Kd8r<(4DFtnCJe zY5b+H8dz#fB=ffc<|v|x8^EPYf;vkGeXn27lz*XHpoPP#sfRXv9@?FpfBtE5?x^?F zkj~^372jEdikWhLJEH9#+M&B2=!9^Fq0}=Jf68=8*0BUEQAkM7FYM#Ji!ls+mgdVqgfJ z##3GSym>l?M+o-8cuG<1jbAVuvfGpi6JHK#%%m(s5_*Bf=>$UT{TlC| z+eW-i8|(NRlmLqOr7P>|PsxbyU4$I6Ql)5N(^Zbo$bKb#maoCKmz|;7E-jY^RaX}7 zU^7&1ayZM6m<`JF5qDl?os70Vd=s$_b)!?;hak+T2{vAHDjz*bnYYB(E#PVV!zPDE zXt!ik0ZP&kaEJMp zs!o>dkZY>96~PXm_Z^C)Esb@bPlf77;FT!-CguQ1#&qk5Yw4zkMw(X2JVo>YlX&D< zc)!U=%tRNuuNrUqKDuR$ogUZF^#!V(E|ZMkEqGG%kX=$mE{w79{nUJ;kb~z2&s)$m ziiR?LpJTDI(LG;2+$Mlm%lc1CK0);zR~2 zIWjrlf4&S8-7B4HfNM_9ExvHhbe=JZEFbl{;!`m15!@GzaIhpBFV7@jnJ_@d_VKOz zEBD)m-=c>Gs~+)QHCpkQ`HiSIA0IQ~MmtP2aeGvnOxq_|cF8N<6( zN;=Z(TAJ*&gEiXsUeJp~nq1gkq!pN%YE$${XL9H(bj=wYJCmtIs1pyRYWoPti|@KP zDF`>ZV`5Njz<%-2OvLkryo3*$xcg?t%N_6VzORcyz*+&>9DzL@ERB+U+qDnjWF{lb ze!mczC>*bLig@8>)=&qb%TL^G1|^C=|CTtW;#~ zrzoPyH5S90XaOY<^l;p?RNSGyPXxckbV zzxByFQVATLFi-}bxh7K{U*pz+%#MXcxuxF6{lUDjnTn?PZXs@AS}JApQlYwiJvIC2 z9j1PE0@t7X!u9^-WFxfK#c6+PTZ7Fg6cvp+ifC#AUYFjt%4ib1t0 zi)yf^FJJ^4vlBZ@*0>+s(Pcgt zy$GBYNs?6D$c}>*KUFG=aPAHp;)l|a`_Wm&#RBdZ+}M(7M>v;Uq6{s5*uJnB`)#qX zj)YfZbN7lO7dmb}03U3Irxj!qKX1y{^hDHm9Sa+Exf(m0yi1LAJ8RS)=^zR7}8f zOoxVsDQ?pl7F#3NN@fCv1ua{lS$UrU*VXI1hI5ti;ZCWCA=87RU1%)p+M79ii>qEJ zx}d_b;#imQv+Sd@LIJz}Q=^>J^$;nA{1uY$m=cOa@}mwOvk^j;8s$4;mrd$QFO#$R~_)sUjze8aVs4tERl<`Gl8< z<@>Y6V}={8GxD6aO4&IxMs!e4xFhK@-*mcZ;pq=M*`A>Z+oZ0qjrr8!5_#jG>E!ex zA>vi4_Uw^nvA9d^h_4Iy7(wQ>o(0hh{(d9J{q~^9JJQ+EN3mTIZTBmteCp<6Hof*~ zCWH%w6LH2=6PTjAd?zj>HoftM{OL!X!M{i`x45#u4RMq^Z`~Xw13KD$M&9{LA*D(+ zJ&}msr_PT72rKC&H&DsKwvzL;Wj#Ar6B!)*6_o=ETSt(xFZ`&gyBmhm-*Hrirh^6b zXUdjIvnu-nO$i%nrNLD?(YD9sHHa9951{0&QYtRUA)Sb_f`%9r2tSMVc|__V?RcN<k%GZ{t|40bAdyVPt5Ch^26QBPUV@2JO$tjPSs9|E(AHK2I;Qm(sw@u4% zN=SGm231jmY~2@q^SsezxMpH-ICbUj!v0`!4NRxP$u7~L!1IcXpy(hA>Tl z)Yx`LS=lmUts@KfsKRKrk5F9vbVld>aRf+7#p}YI9w-RUy*l1}Y|sM(7Y`NN#z@HU z$-)_k!HPgbO%CdrQUSYcN>rEWcTi03>UcEW{xI4(5^C1!vWCLWY*+>^)m-Qn{jRFc zptr%lq|`(b#EmE(QrSYZwPZTTUtJ82m#F@T4=xQ+@16PNSdr=Hn3tFL9(cD&mR0au#|RWjI#8h{Pe3%?0AJDJGX|oRyP`LVQ3JQy{9_4>Z zSDtl=2<^T?C8icSQtAa-|79yZbS*F6zor2DZRH!2>h$){w|Nf00 zh!d_72>|?K{HA9R+|iC*;^HQ(zBSLu$G<&M=l=B5U$YUgS?Tz0kGi^^z*RE!jY`v{ zLwS%VRyXt|^=~ctkCdx&3uOAgaSGEfi%)Uum!SB84GxyWUxehhb}nh}KS|{Nn`2lr z;q5@4=t~+M?Nf(!$BjXx5B#Ph^Y0xhOy1YG>KrT!ChUTY64TPYsQ~l;?3VtcoBlK6 zx?pctSJk;U3g5VmH(Q#JJO6BS0rUk_DnJeCx6RC2{A0ApLLm;3IXt3aK%?h~(JlpV3v%UdT^%qe_1I$CuO;^Y9h z@~YKup>WWlIQ<>OXD?1%4&ABtGI%FEm1$|KXTJ4XchRMsNha@%JzQxuYNn;xbY3qW zUtQdDy5du10Av2s1-{VUvLrwdJ(zB9bhr~ut8VXh2pny1kC<$)em8-vg7|R|hi`3t z#&ABgx6H(eni+xkO~Ob73KJ6Q>YweXiN#Ra0guj~j)GY8u6$Ym#8Cmz{{3D~$aRM~ zdfKQv;Y)iv@p8EE{8FXJgpxP8)smr`p>3ex2=#*Q2|ik6ETboHGTARjM((2J-UR?zOhYFQguD zWH%AsxE+mV3Truh!Hl;cc0Sev z)}z=LJbE#{+m=&ERY9IK{r&U8k`Wq9|3rZ&QPr%DR*7Qca!g@a*$<1eI#`P3T^5st zhy1r}A}d>kS&g;J;ckX!|KMmMp4>tf{^jS2>ZX>KTCRa{J9=eddOo%tci1$Lib+=@ zELEOe+5jt8gJ9xF{K|cE_w!spR#{m|j2t}diKg92TW2du?l6kC1Q=#Xz;|8W_w4g zPf+l~5{QS{r~Iv;LkaogS&^Y-3g!5%;N>RD zU7m|zm^WHN9)qR8$KcNw_uI;DR-?IJIL&bRO_d~F4IPm1NQfG^dl8mc_&5`)wH0!A zmJ+l7GPUbm(nr#v6agKBMbmqo@WfcMDGUqXWk@1g2lZWw4fvTxtC`%X_M*b)7@fsk z@-$yJQ*7seJPC^peNgtb^(htELA)(Vbmc_rv<8$0YHAioNrFj19jpjd$%1`(&itKn zVRPX=!xZ$?uOu>4B!mLm6TfILxDQJWWq(6aYP$Wix(;-B#@YlvUM|N+J2KTgn9@HG zK!S^S0FI@l>E710&F#F)a!J<<%zE&7VYkZ7fUXsm1svjnSO}SQ3JO)sRnS0jUTxcQ zsauEauND?7mzU4OInM|^Ab@ps@uYm6pRf8>MRo6b3ne0nd|R%N=1w9fP@?G3mUk(e z!(odCP;hZ5Au&*_(vRMJ$JDe+;a|d}ADwg!gE;;_4pC*@8bT1OJH$IW%LMGM1 z%w57Ro)7aj@(S^W9zYAFX{fHLrH;~b)YLT6)iTo3R7dF=p-@E)o8g4|uL}aO7ccol z{_O>HR%s%%;Ct9YP^i&~OZMKON3mA|FJ21tJ&KJ0ntIw1`uYbn4Ga!wYiW9{Z?l4= wmHv>n_QrW%24)wr7rfQAG*I7}pK|z7T~k9#dhp{bEF=d`n%f>H9rcX=7bimk+W-In literal 0 HcmV?d00001 diff --git a/input/kinetics/families/Surface_Migration/groups.py b/input/kinetics/families/Surface_Migration/groups.py new file mode 100644 index 0000000000..647f8d6577 --- /dev/null +++ b/input/kinetics/families/Surface_Migration/groups.py @@ -0,0 +1,156 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Migration/groups" +shortDesc = u"" +longDesc = u""" +Surface species migrating where it binds to the surface. + + *4 *4 + | | + *2--*3 *2--*3 + | ----> | +~*1~ ~*1~ + +The rate, which should be in mol/m2/s, +will be given by k * (mol/m2) +so k should be in (1/s). + +""" + +template(reactants=["Adsorbate1"], products=["Adsorbate2"], ownReverse=False) + +reverse = "Surface_Migration_Reverse" + +reactantNum=1 +productNum=1 + +recipe(actions=[ + ['BREAK_BOND', '*1', 1, '*2'], + ['BREAK_BOND', '*3', 1, '*4'], + ['FORM_BOND', '*1', 1, '*3'], + ['FORM_BOND', '*2', 1, '*4'], +]) + +entry( + index = 1, + label = "Adsorbate1", + group = +""" +1 *1 X ux px cx {2,S} +2 *2 R!H ux px cx {1,S} {3,[S,D]} +3 *3 R!H ux px cx {2,[S,D]} {4,S} +4 *4 R ux px cx {3,S} +""", + kinetics = None, +) + +entry( + index = 2, + label="*C", + group = +""" +1 *1 X ux px cx {2,S} +2 *2 C ux px cx {1,S} {3,[S,D]} +3 *3 C ux px cx {2,[S,D]} {4,S} +4 *4 R ux px cx {3,S} +""", + kinetics = None, +) + +entry( + index = 3, + label="*nbutane", + group = +""" +1 *1 X u0 p0 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 *3 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +4 *4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +""", + kinetics = None, +) + +entry( + index = 4, + label="*nhexane", + group = +""" +1 *1 X u0 p0 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 *3 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +4 *4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +15 H u0 p0 c0 {14,S} +16 H u0 p0 c0 {14,S} +17 C u0 p0 c0 {14,S} {18,S} {19,S} {20,S} +18 H u0 p0 c0 {17,S} +19 H u0 p0 c0 {17,S} +20 H u0 p0 c0 {17,S} +""", + kinetics = None, +) + +entry( + index = 5, + label="*noctane", + group = +""" +1 *1 X u0 p0 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 *3 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +4 *4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +15 H u0 p0 c0 {14,S} +16 H u0 p0 c0 {14,S} +17 C u0 p0 c0 {14,S} {18,S} {19,S} {20,S} +18 H u0 p0 c0 {17,S} +19 H u0 p0 c0 {17,S} +20 C u0 p0 c0 {17,S} {21,S} {22,S} {23,S} +21 H u0 p0 c0 {20,S} +22 H u0 p0 c0 {20,S} +23 C u0 p0 c0 {20,S} {24,S} {25,S} {26,S} +24 H u0 p0 c0 {23,S} +25 H u0 p0 c0 {23,S} +26 H u0 p0 c0 {23,S} +""", + kinetics = None, +) + +tree( +""" +L1: Adsorbate1 + L2: *C + L3: *nbutane + L3: *nhexane + L3: *noctane +""" +) diff --git a/input/kinetics/families/Surface_Migration/rules.py b/input/kinetics/families/Surface_Migration/rules.py new file mode 100644 index 0000000000..ace1018acb --- /dev/null +++ b/input/kinetics/families/Surface_Migration/rules.py @@ -0,0 +1,100 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Migration/rules" +shortDesc = u"" +longDesc = u""" +Surface species migrating where it binds to the surface +""" +entry( + index = 1, + label = "Adsorbate1", + kinetics = SurfaceArrheniusBEP( + A = (1.0e13, '1/s'), + n = 0, + alpha = 0, + E0 = (100, 'kJ/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""From Xu et al. Doi:10.1021/acscatal.7b03205 sort of, made up the rest -E""" +) + +entry( + index = 2, + label = "*nbutane", + kinetics = SurfaceArrheniusBEP( + A = (7.336e12, '1/s'), + n = 0, + alpha = 0, + E0 = (59.33, 'kJ/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""n-butane migration from C1 to C2""", + longDesc = u"""From Xu et al. Doi:10.1021/acscatal.7b03205 + +Given Ea = 59.33 kJ/mol, and fwd rate of 1.22e4/s: +A = 1.22e4/s / exp(-59.33 kJ/mol / R / 353 K) = 7.336e12/s +""" +) + +entry( + index = 3, + label = "*nhexane", + kinetics = SurfaceArrheniusBEP( + A = (7.346e12, '1/s'), + n = 0, + alpha = 0, + E0 = (58.93, 'kJ/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""n-hexane migration from C1 to C2""", + longDesc = u"""From Xu et al. Doi:10.1021/acscatal.7b03205 + +Given Ea = 58.93 kJ/mol, and fwd rate of 1.40e4/s: +A = 1.40e4/s / exp(-58.93 kJ/mol / R / 353 K) = 7.346e12/s +""" +) + +entry( + index = 4, + label = "*noctane", + kinetics = SurfaceArrheniusBEP( + A = (7.327e12, '1/s'), + n = 0, + alpha = 0, + E0 = (63.31, 'kJ/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""n-octane migration from C1 to C2""", + longDesc = u"""From Xu et al. Doi:10.1021/acscatal.7b03205 + +Given Ea = 63.31 kJ/mol, and fwd rate of 3.14e3/s: +A = 3.14e3/s / exp(-63.31 kJ/mol / R / 353 K) = 7.327e12/s +""" +) + + +entry( + index = 5, + label = "*C", + kinetics = SurfaceArrheniusBEP( + A = (7.336e12, '1/s'), + n = 0, + alpha = 0, + E0 = (59.33, 'kJ/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""See *C4""" +) diff --git a/input/kinetics/families/Surface_Migration/template.cdx b/input/kinetics/families/Surface_Migration/template.cdx new file mode 100644 index 0000000000000000000000000000000000000000..27c399d4548861b374464656cd0f87fb5cb1f5b3 GIT binary patch literal 3166 zcmb_eU2GIp6h3!mwmbXN76TM2iUU+yES4@L8k54j?C`D?kYu0 znD~MTJV0Xn35kghh9^yoB8q@or9eaQktifeLWBon#27XBP``8br#4_s%-+p@_uO;O zJ@>oko_lsTKc8ILo@j43bWPD%3s}@?Dlj?VrdQ^iy;fpLTcWMKEz#a#QXM7=ZhE)x z6x_DnzClBqL@gJS>R9Jly0Z9?>N~Stsffv5q-iV%KWK0lq6kr~sYsb&fNcPl0caIV zkF)eNL%asVdWKp6b+RtWu#%z9)aZnYnkJ2?opb?QV~{Ul<`>8j(;)g#Ba?g5C@j6A z8tDxRNk5Yeco`&JMuRj5q(X53wJ^PT4397@WL+zuWj-MKDC^o-r)p)2hj1kVT5Q!&U5?`b;F2I%JpA#3tq2t3BwR= z^3rae%t5v#O5ua1{iQuI`s?V=dPG~V_lM@{cMyefv&@eA@Woja%c{AaWk_R9qegW^ zhC3_D@fJ{j6l2#XVpD*eEMVqaPi1rI7ktOIK8|s&tQvHB3s#qt&)e2XvFytFZZ9ly z))v?6A1K(?C$TUr(+gg*txsbOyvTRcZl(ZlD>9D1FYjUTsn~s(>CAe*m+7~lgl^JT1y(&f`$|)+S`DZJimf?9RFHc{awkSh3uk^=<2O(XIA+dh*t)jGOD< zXIo#ykh!!ri+yeD%UBHtT^np`C{_li{*0%NX~VLvk(6#A5{Na;1y<^4 zuajvmSV&wqw>#$+tiphow|u9^_1ka>uuP$7EkTh}H33HAcy&iwYAavT)?r6v*0mnL zSlNcl7inSk5aP;8;py_|b$Sv7(u6`ME|n%N+`w*)U`mDdLA8Hdk@o%K4-Be9`;fZ+ z{aMMat-}XI=GZ1q7HRV~6Vo;-v<*sZg*h2PZ;AE?>(?OKHze9Kg*Ly>DnxtQ(shXN zHKAQhiEG5V*5fxT+e}P5QlTB8$4b%eE788~c3x1`eQ>Xstyfo~m= zS;v{oxyal68|@LrNfHI^5yeRorA0zJ6zlKo4HJ)Z3*ov6}LTE653U&9)G0PRcMzpm33v>yv@Y4 zxq1|7m#ar8*v`)adH$e07S42jESx%bJ(f_gw`ANj&X_Ok9>zyY#?4~PM(mlxbeA!H cUxPO>Q5U=gRB?m&ms3M8PZK@=Qy6Q113m))#Q*>R literal 0 HcmV?d00001 diff --git a/input/kinetics/families/Surface_Migration/template.eps b/input/kinetics/families/Surface_Migration/template.eps new file mode 100644 index 0000000000..0355f68335 --- /dev/null +++ b/input/kinetics/families/Surface_Migration/template.eps @@ -0,0 +1,551 @@ +%!PS-Adobe-2.0 EPSF-1.2 +%%Creator: ChemDraw 17.1.0.105 +%%Title: template.eps +%%CreationDate: 12/6/2019 11:36 AM +%%DocumentSuppliedProcSets: chemdict30 24 13 +%%DocumentFonts: Helvetica Helvetica Times-Roman +%%BoundingBox: 188 321 351 398 +%%DocumentProcessColors: Cyan Magenta Yellow Black +%%EndComments +%%BeginProcSet: chemdict30 24 13 +% ChemDraw Laser Prep +% © 1985-2018 PerkinElmer Informatics, Inc. All rights reserved. +userdict/chemdict30 210 dict put +chemdict30 begin/version 24 def/sv 13 def +/b{bind def}bind def/L{load def}b/R{null def}b/d/def L/a/add L/al/aload L +/as/astore L/at/atan L/cp/closepath L/cv/curveto L/cw/currentlinewidth L +/cpt/currentpoint L/dv/div L/D/dup L/e/exch L/F/false L/f/fill L/fa/forall L +/g/get L/gi/getinterval L/gr/grestore L/gs/gsave L/ie/ifelse L/ix/index L +/l/lineto L/mt/matrix L/M/moveto L/m/mul L/n/neg L/np/newpath L/pb/pathbbox L +/P/pop L/r/roll L/rl/rlineto L/rm/rmoveto L/ro/rotate L/rp/repeat L +/ru/round L/sc/scale L/sl/setlinewidth L/sm/setmatrix L/st/stroke L +/sp/strokepath L/sq/sqrt L/s/sub L/T/true L/tr/transform L/xl/translate L +/xc/exec L/A R/N R/St R/X R/Y R/aL R/bL R/bS R/bd R/bs R/cX R/cY R/ch R/co R +/fB R/fI R/fS R/fZ R/fl R/ft R/iX R/iY R/idx R/lh R/llx R/lly R/lp R/nH R +/nSq R/newdict R/ps R/rad R/rev R/sL R/sba R/sbl R/sbs R/sn R/spa R/tB R +/typ R/urx R/ury R/w R/wF R/xX R/xY R/rBg R/gBg R/bBg R/gry R/rDst R/gDst R +/bDst R/cpd R/Aeq R/Ath R/Aos R/Ach R/ed R/sf 20 d/cW 20 d/lW 20 d/bW 75 d +/wF 1.5 d/aF 11.875 d/aR 0.263 d/aA 50 d/hS 54 d/pA 32 d/sh F d/S{sf m}b +/dL{[hS] 0 setdash}b/o{1 ix}b/rot{3 -1 r}b/x{e d}b/CMT mt d/TM mt d +/SM{CMT sm}b/XY{X D m Y D m a sq}b/s1 1 string d/fp{T charpath flattenpath}b +/p{tr ru 0.25 a e ru 0.25 a e itransform}b/Wd{65536. dv}b +/C{Wd rot Wd rot Wd rot setrgbcolor}b +/setcmykcolor where{P/sk/setcmykcolor L}{/sk{4 1 r 3{3 ix a D 0 lt{P 0}if D 1\ + gt{P 1}if 1 e s 3 1 r}rp setrgbcolor P}b}ie/sg{D currenthsbcolor P rot seths\ +bcolor currenthsbcolor e P e P o s D m .001 gt{setgray}{P}ie}b +/sBg{65535 dv/bBg x 65535 dv/gBg x 65535 dv/rBg +x}b +/sRmp{currentrgbcolor bBg e s/bDst x gBg e s/gDst x rBg e s/rDst x}b +/dD{np 2 1 r 4 2 r xl 2 dv D sc -1 0 M 0 -1 l 1 0 l 0 1 l cp SM 0 ne{f}{lW 0.\ +8 m sl st}ie}b +/dM{gs np 3 1 r xl D sc 0 4 M 0 -8 rl 3.5 2 rm -7 4 rl 0 -4 rm 7 4 rl SM st g\ +r}b/dQ{gs np 0 360 arc 0.5 sg f gr}b +/dR{lW 0.8 m sl 2 ix s/Y x 2 ix s/X x xl Rr SM st}b +/dT{fp pb 3 1 r s 3 2 r s 2 1 r rm f}b/N 0 d/db{array/bs x/N 0 d}b +/B{bs N rot put/N N 1 a d}b +/SpA{gs np o o xl rot s e rot s o 0 ne o 0 ne or{at ro}{P P}ie +aR aL m n D aL a 0 M 0 o n aA n aA arc cp f gr}b +/SpH{gs np o o xl rot s e rot s o 0 ne o 0 ne or{at ro}{P P}ie +0 cw 2 dv xl +aR aL m n D aL a 0 M 0 o n aA n 0 arc cp f gr}b/Sp{/St x 0.316/aR x gs +aF lW m 0.8 m St 4 and 0 ne{bW m lW dv bW sl}if/aL x +St 8 and 0 ne{8 ix 8 ix 3 ix 3 ix SpA}if +St 16 and 0 ne{2 ix 6 m 1 a D ix e D ix e D ix e D ix e P SpA}if +St 32 and 0 ne{8 ix 8 ix 3 ix 3 ix SpH}if +St 64 and 0 ne{2 ix 6 m 1 a D ix e D ix e D ix e D ix e P SpH}if +St 2 and 0 ne{St 4 and 0 ne{[hS bW m lW dv] 0 setdash}{dL}ie}if +np M{cv}rp St 128 and 0 ne{f}{st}ie gr}b/Ha{gs np 3 1 r +xl D sc -.7 1.4 M 0.7 1.4 l -.7 2.4 M 0.7 2.4 l SM st gr}b +/OP{3 ix 3 ix xl 3 -1 r s 3 1 r +e s o o at ro D m e D m a sq}b +/OB{/bS x OP D bS dv D lW 2 m lt{P lW 2 m}if/bd x}b +/DA{np 0 0 M aL 0 aR aL m 180 aA s 180 aA a arc cp f}b +/OA{np 0 cw -2 dv M aL 0 aR aL m 180 aA s +180 arc 0 cw -2 dv rl cp f}b +/Ast{SM cw 0.8 m sl st}b/SA{aF m lW m/aL x 0.263/aR x aL 1 aR s m np 0 M + rad 0 l gs Ast gr}b +/CA{aF lW m 0.8 m/aL x 0.316/aR x aL 1 aR s m 2 dv rad D m o D m s D 0 le{P +P P}{sq at 2 +m np rad 0 rad 180 6 -1 r s 180 6 -1 r s arc gs Ast gr cpt +e at ro}ie}b/AA{np rad 0 rad 180 180 6 -1 r a arc gs SM st gr}b +/RA{lW m/w x np rad w M w .7 dv w l rad w n M w .7 dv w n l w + .35 dv w 2 m M 0 0 +l w .35 dv w -2 m l st}b +/HA{lW m/w x np 0 0 M w 2 m D l w 2 m w l rad w l rad w n l w 2 m +w n l w 2 m D n l cp st}b +/Ar1{gs 5 1 r OP/rad x{{2.25 SA DA}{1.5 SA DA}{1 SA DA}{lW 4 m sl 4.5 SA DA} +{lW 4 m sl 3 SA DA}{lW 4 m sl 2 SA +DA}{270 CA DA}{180 CA DA}{120 CA DA}{90 CA DA}{2.5 RA}{2.5 +HA}{1 -1 sc 270 CA DA}{1 -1 sc 180 CA DA}{1 -1 sc 120 CA DA}{1 -1 sc 90 CA +DA}{5 RA}{5 HA}{dL 2.25 SA DA}{dL 1.5 SA DA}{dL 1 SA DA}{2.25 SA OA}{1.5 SA +OA}{1 SA OA}{1 -1 sc 2.25 SA OA}{1 -1 sc 1.5 SA OA} +{1 -1 sc 1 SA OA}{270 CA OA}{180 CA OA}{120 CA OA}{90 CA OA}{1 -1 sc 270 CA +OA}{1 -1 sc 180 CA OA}{1 -1 sc 120 CA OA}{1 -1 sc 90 CA OA}{1 -1 sc 270 +AA}{1 -1 sc 180 AA}{1 -1 sc 120 AA}{1 -1 sc 90 AA}}e g xc +gr}b/ac{arcto 4{P}rp}b/rO{4 cw m}b/Cr{0 0 1 0 360 arc}b/Ac{XY D sc Cr SM}b +/OrA{Y X at ro XY D rev{neg}if sc}b/Ov{OrA 1 0.4 sc Cr SM}b +/Asc{OrA 1 27 dv D sc}b/LB{9 -6 M +21 -10 27 -8 27 0 cv +27 8 21 10 9 6 cv +-3 2 -3 -2 9 -6 cv +cp}b/DLB{0 0 M +0 0 -9.51 9.65 -9.51 18.02 cv +-9.51 23.22 -6.75 27 0 27 cv +6.75 27 9.51 23.22 9.51 18.02 cv +9.51 9.65 0 0 0 0 cv +cp}b/ZLB{LB}b +/dt{gs np M SM cpt np rot 4.5 dv 0 360 arc f gr}b +/whf{gs 1 setgray f gr SM st}b/blf{gs f gr SM st}b/Rr{0 rO M +0 Y X Y rO ac +X Y X 0 rO ac +X 0 0 0 rO ac +0 0 0 Y rO ac +cp}b/Rc{0 0 M +0 Y l +X Y l +X 0 l +cp +}b/grf{gs 0.5 sg f gr SM st}b/gG{D 32 dv D m 1 e s/gry x +currentrgbcolor bDst gry m a 3 1 r gDst gry m a 3 1 r rDst gry m a 3 1 r +setrgbcolor}b/gS{dtransform CMT idtransform +m D 0 lt{n}if sq n D +CMT dtransform idtransform +e 2 m e +xl +7 m 32 a 256 dv D sc}b/gLB{sh{sRmp +32 -0.5 0.5{gs +gG +13.5 0 xl +D 32 s 64 dv 13.5 m D 7 m 24 dv +gS +-13.5 0 xl +LB f +gr}for +LB SM st}{LB grf}ie}b/gOv{sh{sRmp +32 -0.5 0.5{gs +gG +D 32 s 64 dv 0.65 m D +gS +Cr f +gr}for +Cr SM st}{Cr grf}ie}b/gAc{sh{sRmp +32 -0.5 0.5{gs +gG +D 32 s 64 dv D +gS +Cr f +gr}for +Cr SM st}{Cr grf}ie}b +/gDLB{sh{sRmp +32 -0.5 0.5{gs +gG +0 13.5 xl +D 32 s 64 dv 13.5 m D 7 m 24 dv e +gS +0 -13.5 xl +DLB f +gr}for +DLB SM st}{DLB grf}ie}b/gRr{sh{sRmp +32 -0.5 0.5{gs +gG +X 2 dv Y 2 dv xl +D 32 s 64 dv X Y lt{X}{Y}ie m 0.25 m D +gS +X -2 dv Y -2 dv xl +Rr f +gr}for +Rr SM st}{Rr grf}ie}b/gRc{sh{sRmp +32 -0.5 0.5{gs +gG +X 2 dv Y 2 dv xl +D 32 s 64 dv X Y lt{X}{Y}ie m 0.25 m D +gS +X -2 dv Y -2 dv xl +Rc f +gr}for +Rc SM st}{Rc grf}ie}b/gZLB{gLB}b/Ath{Y X at ro XY 2 dv/rad x gs D SA DA gr + rad 2 m 0 xl 180 ro SA DA}b/Aeq{Y X at ro XY/rad x +rev{1 -1 sc}if +gs +0 lW 2 m xl +D SA OA +gr +rad 0 xl +180 ro +0 lW 2 m xl +SA OA}b/Aos{X Y M SM cpt xl XY e dv lW 1.667 m o o lt{e}if P D sc}b/Ach{5 Aos +gs/Helvetica findfont[1 0 0 -1 0 0]makefont 5.5 scalefont setfont +D stringwidth P 2 dv D 1 a/rad x +n 0 M show gr +rad 2 s -5 M +rad n -5 rad n 1 2 ac +rad n 1 rad 1 2 ac +rad 1 rad -5 2 ac +rad -5 rad n -5 2 ac +cp Ast}b/Ar{D 39 lt{Ar1} +{gs 5 1 r o o xl 3 -1 r e s 3 1 r s e +o 0 lt o 0 lt ne/rev x +D 0 lt{1 -1 sc neg}if/Y x D 0 lt{-1 1 sc neg} +if/X x np{{Y 16 div D 2 S lt{P 2 S}if/lp x +lp 0 M 0 0 l 0 Y l lp Y l +X lp s 0 M X 0 l X Y l X lp s Y l SM st}{Y 16 div D 2 S lt{P 2 S}if/lp x +lp 0 M +0 0 0 Y lp ac +0 Y 2 dv lp neg o lp ac +0 Y 2 dv 0 Y lp ac +0 Y lp Y lp ac +X lp s 0 M +X 0 X Y lp ac +X Y 2 dv X lp a o lp ac +X Y 2 dv X Y lp ac +X Y X lp s Y lp ac SM st}{Y D 2 dv Y 180 pA s 180 pA a arc st +np X Y s Y 2 dv +Y pA D neg arcn st}{Rc SM st}{X lW 2 dv a lW -2 dv M +rO D rl +X lW 2 dv a rO a Y lW 2 dv a rO a l +rO lW -2 dv a Y lW 2 dv a rO a l +lW -2 dv Y lW 2 dv a l +0 Y l X Y l X 0 l cp f +0 0 M +0 Y l +X Y l +X 0 l cp +SM st}{Rr SM st}{rO Y M rO rO xl +0 Y X Y rO ac +X Y X 0 rO ac +X 0 0 0 rO ac +rO neg D xl X Y 0 Y rO ac +cp f +Rr st}{Ac st}{OrA gAc}{Ov st}{OrA 1 .4 sc gOv}{Asc LB whf}{Asc gLB} +{Asc gs gLB gr +-1 -1 sc LB whf}{Asc gs gLB gr +-0.4 -0.4 sc LB whf}{Asc LB gs whf gr +np -0.4 -0.4 sc gLB}{Asc DLB -1 -1 sc DLB gs whf gr +np 90 ro gs gDLB gr -1 -1 sc gDLB}{Asc gs -1 -1 sc ZLB whf gr +gs 3.6 12 sc gOv gr +ZLB whf}{Asc gs -1 -1 sc gZLB gr +gs 3.6 12 sc Cr whf gr +gZLB}{0 0 M X Y l SM st}{bW sl 0 0 M X Y l SM st} +{dL 0 0 M X Y l SM st}{OrA 1 16 dv D sc +0 -1 M +0 0 1 0 1 ac +8 0 8 1 1 ac +8 0 16 0 1 ac +16 0 16 -1 1 ac +SM st}{XY D 0 0 dt X Y dt}{XY 2 dv X Y dt}{XY D X Y dt 0 0 M SM cpt xl +2 dv D sc +1 0 M -1 0 l +0 1 M 0 -1 l +Ast}{XY D X Y dt 0 0 M SM cpt xl +2 dv D sc +1 0 M -1 0 l +Ast}{4.5 Aos +1 0 M -1 0 l +0 1 M 0 -1 l +2 0 M 0 0 2 0 360 arc +Ast}{4.5 Aos +1 0 M -1 0 l +2 0 M 0 0 2 0 360 arc +Ast}{2.25 Ath}{1.5 Ath}{1 Ath}{2.25 Aeq}{1.5 Aeq}{1 Aeq}{OrA 1 16 dv D sc +0 -1 M 0 0 l 16 0 l 16 -1 l SM st}{5 Aos +1 -1 M -1 -1 l +0 2 M 0 -2 l +Ast}{5 Aos +1 -1 M -1 -1 l +1 1 M -1 1 l +0 2 M 0 -2 l +Ast}{4.5 Aos +1 0 M -1 0 l +0 1 M 0 -1 l +Ast}{4.5 Aos +1 0 M -1 0 l +Ast}{gRc}{gRr}{Rc blf}{Rr blf}{Ac blf}{Ov blf}{Asc DLB -1 -1 sc DLB gs whf gr +np 90 ro DLB -1 -1 sc DLB blf}{Asc gs -1 -1 sc ZLB blf gr +gs 3.6 12 sc Cr whf gr +ZLB blf}{Asc gs -1 -1 sc ZLB whf gr +gs 3.6 12 sc Cr blf gr +ZLB whf}{Asc LB gs whf gr +np -0.4 -0.4 sc LB blf}{Asc LB gs f gr gs SM st gr +np -0.4 -0.4 sc LB whf}{Asc LB blf}{Asc LB gs f gr gs SM st gr +np -1 -1 sc LB whf}{Ac whf}{OrA gAc}{Ac blf}{Ov whf} +{OrA 1 .4 sc gOv}{Ov blf}{(Rac)Ach}{(Abs)Ach}{(Rel)Ach} +}e 39 s g xc gr}ie}b/DS{np M l st}b +/DD{gs dL DS gr}b/DB{gs 12 OB bW sl np 0 0 M 0 l st gr}b/ap{e 3 ix a +e 2 ix a}b/PT{D 2 4 gi al P OP D 1 sc +o length 6 gt{P 6 g}{e P 8 dv}ie +D lW 2 m lt{P lW 2 m}if +0 e +0 0 +3 -1 r s 3 1 r e s e +0 0 M 1 0 l +0 0 ap M 1 0 ap l +e n e n +0 0 ap M 1 0 ap l +P P}b/DT{gs np PT SM st gr}b +/NH{lW s D hS dv ru +cvi D 0 eq{P 1}if/nH x +D hS nH m s +D 0 lt{P .1 s nH dv}{nH 2 a dv D 0 xl 2 m s nH dv}ie}b +/Bd{D type/arraytype ne{bs e g}if{{P}{{{DS}{DD}{gs 12 OB np +bW 2 dv/bd x +lW 2 dv e D NH e{D bd M bd n l}for +st gr}{gs 12 OB np +lW 2 dv 0 xl NH 1 sc +bW 2 dv wF m nH 1 a dv/bd x +0 1 nH +{D 1 a bd m o o M n l}for SM st gr}{P}{DB}{gs 12 OB +np 0 lW 2 dv o o n M l bW 2 dv +wF m o o l n l +cp f gr}{P}{gs 12 OB/bL x +bW 2 dv D lW lt{P lW}if/bd x np 0 0 M +bL bd 4 m dv ru 2 o o lt{e}if P cvi/nSq x +bL nSq 2 m dv D sc +nSq{.135 .667 .865 .667 1 0 rcurveto +.135 -.667 .865 -.667 1 0 rcurveto}rp SM st gr}{gs 12 OB +np 0 lW 2 dv o o n M l bW 2 dv +wF m o o l n l +cp SM lW 0.8 m sl st gr}{P}{4 2 r gs OP/rad x 1 SA DA gr}{P} +}o 1 g 1 s g e 2 4 gi al P +5 -1 r xc}{al P 8 ix 1 eq{DD}{DS}ie 5 -1 r 2 eq{DB}{DS}ie P}{DT}}o 0 g g xc}b +/ed{gs cpt np cw 2 dv 0 360 arc f gr}b +/SPe{gs 0 e xl 1 1 S dv D n sc CMT currentmatrix P lW sl 4.0 setmiterlimit +np}b/ws{Wd 0 32 4 -1 roll widthshow}b/blank/Times-Roman findfont/CharStrings +g/space g d/mv 256 array d/NUL/SOH/STX/ETX/EOT/ENQ/ACK/BEL/BS/HT/LF/VT +/FF/CR/SO/SI +/DLE/DC1/DC2/DC3/DC4/NAK/SYN/ETB/CAN/EM/SUB/ESC/FS/GS/RS/US +mv 0 32 gi as P +mv 32/Times-Roman findfont/Encoding get +32 96 gi putinterval +mv 39/quotesingle put +mv 96/grave put/unknown/unknown/quotesinglbase/florin/quotedblbase/ellipsis +/dagger/daggerdbl +/circumflex/perthousand/Scaron/guilsinglleft/OE/unknown/unknown/unknown +/unknown/quoteleft/quoteright/quotedblleft/quotedblright/bullet/endash +/emdash +/tilde/trademark/scaron/guilsinglright/oe/unknown/unknown/Ydieresis +/blank/exclamdown/cent/sterling/currency/yen/brokenbar/section +/dieresis/copyright/ordfeminine/guillemotleft/logicalnot/hyphen/registered +/macron +/degree/plusminus/twosuperior/threesuperior/acute/mu/paragraph +/periodcentered +/cedilla/onesuperior/ordmasculine/guillemotright/onequarter/onehalf +/threequarters/questiondown +/Agrave/Aacute/Acircumflex/Atilde/Adieresis/Aring/AE/Ccedilla +/Egrave/Eacute/Ecircumflex/Edieresis/Igrave/Iacute/Icircumflex/Idieresis +/Eth/Ntilde/Ograve/Oacute/Ocircumflex/Otilde/Odieresis/multiply +/Oslash/Ugrave/Uacute/Ucircumflex/Udieresis/Yacute/Thorn/germandbls +/agrave/aacute/acircumflex/atilde/adieresis/aring/ae/ccedilla +/egrave/eacute/ecircumflex/edieresis/igrave/iacute/icircumflex/idieresis +/eth/ntilde/ograve/oacute/ocircumflex/otilde/odieresis/divide +/oslash/ugrave/uacute/ucircumflex/udieresis/yacute/thorn/ydieresis +mv 128 128 gi as P/fSt 50 string d(ChemDraw)fSt copy P/fD{D/Symbol eq{ +findfont[1 0 0 -1 0 0]makefont}{D {findfont}stopped{/Helvetica findfont}if +D length dict/newdict x{ +1 index/FID ne{1 index/FontMatrix eq{[1 0 0 -1 0 0]matrix concatmatrix}if +newdict 3 1 r put}{P P}ie}forall +newdict/Encoding mv put +fSt 8 fSt length 8 sub gi cvs length 8 add +fSt 0 rot gi cvn newdict definefont}ie}b/ts{gs xl ro 0 0 M}b +/nl{0 e xl 0 0 M}b/tx{ft e g e sf m rot D 96 and 0 ne{ +64 and 0 ne{-0.5}{0.25}ie e 0.75 m}{P 0 e}ie +D 4 -1 r e scalefont setfont m cpt P e M}b +end +%%EndProcSet + +%%EndProlog +chemdict30 begin +/cW 40 def +/bW 80 def +/lW 20 def +/hS 54 def +/sh true def +719 SPe[ +/Helvetica +fD +/Helvetica +fD +/Times-Roman +fD]/ft x +3760 6420 M +7020 6420 l +7020 7960 l +3760 7960 l +cp +clip +np +65535 65535 65535 sBg +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +20 D sl/lW x +5671 7178 M +4965 7178 l +st +5109 7238 M +5815 7238 l +st +gs +20 sl +5845 7188 5845 7188 5845 +7188 5670 7188 5845 7188 5845 7188 5645 7126 5670 7156 5670 7188 5845 7188 +5645 7126 5645 7126 4 5845 7188 129 Sp +gr +gs +20 sl +4935 7228 4935 7228 4935 +7228 5135 7290 4935 7228 4935 7228 5110 7241 5135 7290 5135 7290 4935 7228 +5110 7228 5110 7228 4 4935 7228 129 Sp +gr +gr +0 6746 7304 ts +0 32896 0 C +64 +10 0 tx +(3)show +0 10 0 tx +(R)show +gr +0 6758 7904 ts +65535 0 0 C +64 10 0 tx +(1)show +0 10 0 tx +(X)show +gr +0 3805 7304 ts +0 0 65535 C +64 10 0 tx +(2)show +0 10 0 tx +(R)show +gr +0 3817 7904 ts +65535 0 0 C +64 10 0 tx +(1)show +0 10 0 tx +(X)show +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +6916 7680 M +6896 7680 l +6893 7344 l +6913 7343 l +cp +f +gr +0 4405 6704 ts +65535 0 65535 C +64 +10 0 tx +(4)show +0 10 0 tx +(R)show +gr +0 4407 7306 ts +0 32896 0 C +64 10 1 tx +(3)show +0 10 1 tx +(R)show +gr +0 6147 7306 ts +0 0 65535 C +64 10 1 tx +(2)show +0 10 1 tx +(R)show +gr +0 6147 6706 ts +65535 0 65535 C +64 10 1 tx +(4)show +0 10 1 tx +(R)show +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +3952 7344 M +3972 7343 l +3976 7679 l +3956 7680 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +6410 7237 M +6410 7217 l +6713 7217 l +6713 7237 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +4374 7217 M +4374 7237 l +4068 7236 l +4068 7216 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 +0 0 C +np +4551 6744 M +4571 6744 l +4572 7081 l +4552 7081 l +cp +f +gr +gs +20 +D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +6293 6745 M +6313 6745 l +6313 +7081 l +6293 7081 l +cp +f +gr +gr +end +%%Trailer +showpage diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index f7875bcfdd..aefb4fd145 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -82,6 +82,7 @@ 'Surface_Dissociation', 'Surface_Abstraction', 'Surface_EleyRideal_Addition_Multiple_Bond', + 'Surface_Migration', } # Surface chemistry families that are under development and not yet working well. From 7b831ba45c1d0150678f840824964f7d00274948 Mon Sep 17 00:00:00 2001 From: Emily Mazeau Date: Fri, 6 Dec 2019 15:39:50 -0500 Subject: [PATCH 03/28] Adding to Surface Dissociation vdW family I am moving this from development to normal surface because I have expanded the tree and added training reactions from "Mechanism of Methanol Synthesis on Cu through CO2 and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d --- families/images/Surface_Dissociation_vdW.png | Bin 7628 -> 7628 bytes .../Surface_Dissociation_vdW/groups.py | 55 +++++++-- .../Surface_Dissociation_vdW/rules.py | 28 ++--- .../training/dictionary.txt | 91 ++++++++++++++ .../training/reactions.py | 114 ++++++++++++++++++ input/kinetics/families/recommended.py | 2 +- 6 files changed, 262 insertions(+), 28 deletions(-) diff --git a/families/images/Surface_Dissociation_vdW.png b/families/images/Surface_Dissociation_vdW.png index 35a66fe987660e9c85e85352eb64f4693a85cb2d..73913ca6e13db7b485c535bb3c119c9faeba20c7 100644 GIT binary patch delta 98 zcmX?Oea3o15+@HEw~1()ZReVe+1q414UKdS%t8zetxS!qj0|-ROsxzImhBTVV_;xV kEpd$~Nl7e8waU#;$xN$cFfuT-)WxRZ`r}nyle1)#0EMv}!~g&Q delta 98 zcmX?Oea3o15+@rgKcDhtrMvexW^a@6G%(XOFby#@v@$fYGB(vUFtIW)uzP;Nmw|yn lwZt`|BqgyV)hahXB{Qv(!N|bSQWu*B|6Lg$Cuhkf0RZ3w9h3k7 diff --git a/input/kinetics/families/Surface_Dissociation_vdW/groups.py b/input/kinetics/families/Surface_Dissociation_vdW/groups.py index 46c52478d0..aec34f6580 100644 --- a/input/kinetics/families/Surface_Dissociation_vdW/groups.py +++ b/input/kinetics/families/Surface_Dissociation_vdW/groups.py @@ -20,6 +20,9 @@ reverse = "Surface_Association_vdW" +reactantNum=2 +productNum=2 + recipe(actions=[ ['FORM_BOND', '*1', 1, '*3'], ['FORM_BOND', '*2', 1, '*4'], @@ -29,11 +32,11 @@ entry( index = 1, label = "Combined", - group = + group = """ -1 *1 R u0 {2,S} -2 *2 R u0 {1,S} -3 *3 X u0 +1 *1 R!H ux px cx {2,S} +2 *2 R ux px cx {1,S} +3 *3 Xv u0 p0 c0 """, kinetics = None, ) @@ -41,19 +44,55 @@ entry( index = 2, label="VacantSite", - group = + group = +""" +1 *4 Xv u0 p0 c0 +""", + kinetics = None, +) + +entry( + index = 3, + label = "R-H", + group = +""" +1 *1 R!H ux px cx {2,S} +2 *2 H u0 p0 c0 {1,S} +3 *3 Xv u0 p0 c0 +""", + kinetics = None, +) + +entry( + index = 4, + label = "C-H", + group = """ -1 *4 Xv u0 +1 *1 C ux px cx {2,S} +2 *2 H u0 p0 c0 {1,S} +3 *3 Xv u0 p0 c0 """, kinetics = None, ) +entry( + index = 5, + label = "O-H", + group = +""" +1 *1 O ux px cx {2,S} +2 *2 H u0 p0 c0 {1,S} +3 *3 Xv u0 p0 c0 +""", + kinetics = None, +) tree( """ L1: Combined - + L2: R-H + L3: C-H + L3: O-H L1: VacantSite """ ) - diff --git a/input/kinetics/families/Surface_Dissociation_vdW/rules.py b/input/kinetics/families/Surface_Dissociation_vdW/rules.py index c45d4e9326..23fc62f2fb 100644 --- a/input/kinetics/families/Surface_Dissociation_vdW/rules.py +++ b/input/kinetics/families/Surface_Dissociation_vdW/rules.py @@ -1,37 +1,27 @@ #!/usr/bin/env python # encoding: utf-8 -name = "Surface_Dissociation/rules" +name = "Surface_Dissociation_vdW/rules" shortDesc = u"" longDesc = u""" """ + entry( index = 1, label = "Combined;VacantSite", kinetics = SurfaceArrheniusBEP( - A = (1.0e17, 'm^2/(mol*s)'), + A = (1.436e11, 'm^2/(mol*s)'), n = 0, - alpha = 0.84, - E0 = (44.25, 'kcal/mol'), + alpha = 0.6, + E0 = (10.8384576, 'kcal/mol'), Tmin = (200, 'K'), Tmax = (3000, 'K'), ), rank = 0, shortDesc = u"""Default""", longDesc = u""" -"Arrhenius preexponential values for surface recombination...reactions -are, in the SI system,... 10^13 - 10^14 m2/mol/s ...for bimolecular reactions" -from page 54 of "Silicon epitaxy" -Author: Danilo Crippa; Daniel L Rode; Maurizio Masi -Publisher: San Diego : Academic Press, 2001. -Series: Semiconductors and semimetals, v. 72. - -E0 and alpha are taken from: -"Universal Brønsted-Evans-Polanyi Relations for C–C, C–O, C–N, N–O, N–N, and O–O Dissociation Reactions" by Wang, ..., Norskov/ Catal. Lett (2011) 141:370-373. -DOI 10.1007/s10562-010-0477-y -(actual value for E0 was 1.92 eV.) - """ +Reaction 30 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2 +and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d +E0 is Ea +""" ) - - - diff --git a/input/kinetics/families/Surface_Dissociation_vdW/training/dictionary.txt b/input/kinetics/families/Surface_Dissociation_vdW/training/dictionary.txt index e69de29bb2..e978076db6 100644 --- a/input/kinetics/families/Surface_Dissociation_vdW/training/dictionary.txt +++ b/input/kinetics/families/Surface_Dissociation_vdW/training/dictionary.txt @@ -0,0 +1,91 @@ +HCO* +1 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 X u0 p0 c0 {2,S} + +H* +1 *2 H u0 p0 c0 {2,S} +2 *4 X u0 p0 c0 {1,S} + +CH2O* +1 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *2 H u0 p0 c0 {2,S} +5 *3 X u0 p0 c0 + +Cu4 +1 *4 X u0 p0 c0 + +H2O* +1 *1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *2 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 + +OH* +1 *1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 X u0 p0 c0 {1,S} + +COOH* +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {3,S} + +HCOOH* +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *2 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *3 X u0 p0 c0 + + +HCOO* +1 *1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 X u0 p0 c0 {1,S} + +HCOOH_1* +1 *1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *2 H u0 p0 c0 {1,S} +6 *3 X u0 p0 c0 + +HCOOH_2* +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *3 X u0 p0 c0 + +OH_2* +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *4 X u0 p0 c0 {1,S} + +CH2OH* +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *3 X u0 p0 c0 {2,S} + +CH3OH* +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 \ No newline at end of file diff --git a/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py b/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py index a7f6379ef7..f6ac3e0a9e 100644 --- a/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py @@ -7,3 +7,117 @@ Put kinetic parameters for specific reactions in this file to use as a training set for generating rate rules to populate this kinetics family. """ + +# entry( +# index = 13, +# label = "COOH* + H* <=> HCOOH* + Cu4", +# degeneracy = 1, +# kinetics = SurfaceArrhenius( +# A=(6.793e13, 'm^2/(mol*s)'), +# n = 0., +# Ea=(16.8342, 'kcal/mol'), +# Tmin = (298, 'K'), +# Tmax = (2000, 'K'), +# ), +# rank = 0, +# shortDesc = u"""Default""", +# longDesc = u""" +# Reaction 13 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2 +# and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d +# """ +# ) + +entry( + index = 14, + label = "H2O* + Cu4 <=> OH* + H*", + degeneracy = 2, + kinetics = SurfaceArrhenius( + A=(1.436e11, 'm^2/(mol*s)'), + n = 0., + Ea=(4.84271508, 'kcal/mol'), + Tmin = (298, 'K'), + Tmax = (2000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u""" +Reaction 14 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2 +and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d +""" +) + +entry( + index = 19, + label = "HCOO* + H* <=> HCOOH_1* + Cu4", + degeneracy = 1, + kinetics = SurfaceArrhenius( + A=(1.302e14, 'm^2/(mol*s)'), + n = 0., + Ea=(20.9850987, 'kcal/mol'), + Tmin = (298, 'K'), + Tmax = (2000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u""" +Reaction 19 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2 +and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d +""" +) + +# entry( +# index = 30, +# label = "HCO* + H* <=> CH2O* + Cu4", +# degeneracy = 1, +# kinetics = SurfaceArrhenius( +# A=(5.685e12, 'm^2/(mol*s)'), +# n = 0., +# Ea=(10.8384576, 'kcal/mol'), +# Tmin = (298, 'K'), +# Tmax = (2000, 'K'), +# ), +# rank = 0, +# shortDesc = u"""Default""", +# longDesc = u""" +# Reaction 30 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2 +# and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d +# """ +# ) + +# entry( +# index = 33, +# label = "CH2OH* + H* <=> CH3OH* + Cu4", +# degeneracy = 1, +# kinetics = SurfaceArrhenius( +# A=(5.242e12, 'm^2/(mol*s)'), +# n = 0., +# Ea=(37.5886933, 'kcal/mol'), +# Tmin = (298, 'K'), +# Tmax = (2000, 'K'), +# ), +# rank = 0, +# shortDesc = u"""Default""", +# longDesc = u""" +# Reaction 33 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2 +# and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d +# """ +# ) + +entry( + index = 34, + label = "HCOOH_2* + Cu4 <=> HCO* + OH_2*", + degeneracy = 1, + kinetics = SurfaceArrhenius( + A=(5.242e12, 'm^2/(mol*s)'), + n = 0., + Ea=(37.5886933, 'kcal/mol'), + Tmin = (298, 'K'), + Tmax = (2000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u""" +Reaction 34 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2 +and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d +""" +) \ No newline at end of file diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index aefb4fd145..cf20e714a6 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -83,12 +83,12 @@ 'Surface_Abstraction', 'Surface_EleyRideal_Addition_Multiple_Bond', 'Surface_Migration', + 'Surface_Dissociation_vdW', } # Surface chemistry families that are under development and not yet working well. surface_development = { 'Surface_Adsorption_Double', - 'Surface_Dissociation_vdW', 'Surface_Adsorption_Bidentate', 'Surface_Bidentate_Dissociation' # 'Surface_Recombination' #DEPRECATED. USE Surface_Dissociation INSTEAD From 7a35bd1382d401b255c65e4364025d369f9d2b98 Mon Sep 17 00:00:00 2001 From: Emily Mazeau Date: Fri, 6 Dec 2019 15:42:15 -0500 Subject: [PATCH 04/28] Adding in Surface Dissociation Double vdW family This is for a vdW bonded species that is double bonded to dissociate and each become double bonded to the surface. This is from Mechanism of Methanol Synthesis on Cu through CO2 and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d --- .../Surface_Dissociation_Double_vdW.png | Bin 0 -> 10270 bytes .../Surface_Dissociation_Double_vdW/groups.py | 117 ++++ .../Surface_Dissociation_Double_vdW/rules.py | 25 + .../template.cdx | Bin 0 -> 3632 bytes .../template.eps | 634 ++++++++++++++++++ .../training/dictionary.txt | 32 + .../training/reactions.py | 47 ++ input/kinetics/families/recommended.py | 1 + 8 files changed, 856 insertions(+) create mode 100644 families/images/Surface_Dissociation_Double_vdW.png create mode 100644 input/kinetics/families/Surface_Dissociation_Double_vdW/groups.py create mode 100644 input/kinetics/families/Surface_Dissociation_Double_vdW/rules.py create mode 100644 input/kinetics/families/Surface_Dissociation_Double_vdW/template.cdx create mode 100644 input/kinetics/families/Surface_Dissociation_Double_vdW/template.eps create mode 100644 input/kinetics/families/Surface_Dissociation_Double_vdW/training/dictionary.txt create mode 100644 input/kinetics/families/Surface_Dissociation_Double_vdW/training/reactions.py diff --git a/families/images/Surface_Dissociation_Double_vdW.png b/families/images/Surface_Dissociation_Double_vdW.png new file mode 100644 index 0000000000000000000000000000000000000000..beef9de4cbb6df3c61dbe2b594a4ed2bdb512d65 GIT binary patch literal 10270 zcmd6NcT`i^+V??0R2WeiKph0j1w}xl2mvBR#e!l%>4YFsR6?&oNKnR$2*M}=gH*@C zGLXD7$87sAtd>BX!pK<+;@Fzed~MId)9(vpR@OVp8eF{^PEIo zyK?@g?fbSv5cJc<3unzCNJJHUZ{E2D{BNkYEe9XMZpLQDkkCIf)khPNV7$fY()qLe zm1~>zLJzpJ&HI9l9|Q@hto->s9s~P8qW%}nOhkvow}@#;xt@y3fgr`9i)W2*27jIC zt+G92mn7;qkJd}w22XNCKHQR4d{)wZKFfET@3!Y=ee^w+$(($xe4X z#n|=3dii?h_TYZ!OVKxtZ`h`Avx`h|MO}J;*4mXh7>5s9A3#uMuCS`m#?W@F?WTAkm~;eLW`g0c4#G-H#vIy zNf!H}mbm&2V}veS(TMIG26v0LRZ}rD%if^@2XAEs-jM6>xQoN`E!^e!8>iq{-Fy1Z z$xZ*7>0WU;xo?)SGBUJNP5%3af>naIaV2Y-;COlY+vQdKFR#rMcYTnJE5kUfFRmVA zsNC5rM1K4BL(y^Xgqp^jV5)RovuRN6t7-**FI`9W(!Qb2PR>H>kWL(p_=Gq%tgtC5 zCH5v}6@G`Fn1{2sMkwq+nd1}&P#FU#CZ{+etTghI%})_$S;b@^pnc2 zn<6`MPNW!M$|JG7TaOL3tgNOZ5A%OpJ(6sO^+Iz%B5^L!Uaj$?X4iQLif!>FeIb$d zFqww)FnP7m2Gvm4A(s0g>4~1t5!Tg?bjlE*`QLk3BTMvw*|A_o-d&5Ei~I{ z;?~-drDf0K$~>~anGOGvovGL0mwmy%#xPix>kK-E&-J z3LRTUF`Ll7dL}B|j#`$VcP8sa@pn(l98`+8GkHKIEyJsh;#u5XXkhl1tgyJi)%(su zT75RO+d7W_h!j@E@?z{19qEb~wHKe~Fn?~n=_>YA+~Mu=8P*)5ba&Ge9@6LO;2$p7rC$x{Qv9HEJn~ zg_VD9n+b6$3~zbEcwch-i{(2ftP}r+^xvPjt*2oEm;dbB`VajqZGCAhA>KWS{;0pQ zDs69Nki!>`2L*nb$GfEcZjyVTb5RO4=>-}*RVMIB0=vq!C@1W8n;!hvhsMGO^F6+gxwx2 z`=E{(+L9m4EI*Nsjfpf=g9n?C7d9uh97*T5@6GE8lUN!mnA}bzcKv93y7;IIg?^?G zWtgrKmyywuC^`Q2qtA{Nv7?T6Av7J6)2hw!x#^|~pX`sI!=BPl$u{WCkdz;6f@CAj z#Nvk0{qIxxMK*A?<@t&igC|&LIeot8akZM^o#NI8hHm6>&-rZZOcQbVIXhBAHjuj< zcggP3Km8IUIpUTepktP0mV6mg9lNTg=&TO$-&SEjS)P5{$e22NjyBOVR5hwFy%Zh<&DJ{?gz8h`U+QKxkM;CT>VyYZ(jSS6*)~LB zS%%s!7ej@}Z-%M3mPyHyqApuTe$nnsz2*p!pWgMjsHmZ+H#R*`v=m&)r9gT_eO4y zFqHcG6O|yk@37bNgcerlG_J!xl+U0Bry>yHEKU%-?_jG~RhXJfJnJK{@{%e(>TPcT z?+bNvRW91ZLT^5OibKQ;=Rne7f6t2*O~~}Wd5Kf&@?cuS)`GOSWnWL-BExFg9UrH) zIkBWQBrNP0j*uian`6iCCL}0A)niePw=Bz1mX*z{2Fi$kDF(yURfBsorikY03k&Mk z?}#~J{zge3`NlbB5ptB_AY*K?bX4+NOBBDh);D^*@lRFVD*G|@_=T4K!-Y1>%lY!6 z>jCjRS+yo5K{=(*_T*&oM`z^skQ=m*Xxfq{R9(_&f3Yy!CjI=$h~G(XIINGGMO9O* ztoKhw$we<5G57HLt?@ft@tSOk_?2_lG~$O1F)IDa*nGFC0=7ZxQ0BzKnJt>k$x=)u z?FqfC#ix?;oV=m{Bbh|12oiZ4g^&Ioa$$=y1!po}x;@P%Z!?t1Kcx0t_nB4(mN*=+ zyo@5+FOL81k97zh$Q;g3@~kS4*>;unQ&kx$P96D{==g)hx_k4-_rG1T8W&B{AAEvi zURDigbGg4gsBJ$ghc)P*a6md#@*_Qh;;NQIt@aDTQTDnEHo6Ltb1rD@t1lfe)Q?Cj z4en#1%K^T6dq_En&UPGeFpwkIA72az(UAW;;I~--LSVZL=Hmy%FPyxTGifJx4W0E; z`lD>pa97{n@@C6!c8xJj>Lr_pMK=obFbhNp5?hIIdNmAxb*YIQS-K!?-xzy~uDmIc zaZGaJe(zSukvg-iAm;C4oJS^8q-5Qdy@`xXu8~Q(lppse_~ld8QmX9VLu)ho6YizH zah)n)aK}VRx~uWCV0ggMQp2?4efaSGu7I@S<7 zi1A046dWbl=g?ujUJTz%{b&-~z%FU?$~L`?u}HJ+H_CG-=1d)Qpn)&W(NnGm@sW|u z(K+rS=~8mHm!}W&ifoj^wDobZfAwa_{B@@!q5L@t)-!kbe7Hu0CA;B{Lt`Sque`!! z%Wrw^9e0;sb&~)NxUWQ$rT14R`QF1WuFx7tJtsWdT+s&YA-N(x$X8$wMM$?hKFD~08Yxo^*VWq*5_w;j{A$l)@N?CZF z81W`0Rffm4!f_1MekP1Z4M$b`?~{x|DfC!&AD77K70okM8dlv&^ir?MwjeuSq0Okx zk7@Bv_y?t~o;|Y5GWngyt8%sDY6~>9n%!UYC1)CAb~#j~<~kIvZR4%%dwB2TW>yYd z%`|1CSR+njU;U7qoC~$!xvPAu7@wEjRhuTW-FE)w<(-Q0zvnsEmyJ9iFthKXpD>2EQ7Djv^(u>?ov$!PLgzXy#-NU;m`jVA!9z>uP!Flc@SvJN7s(SngjD zb3nis!v zBbhfH@5)Q!R>EKRNcj|P!Q8d*Own!`g7c$Z`JHbkW_;0WrJrR~^>_b$#cw*cn!CDx zBAS{=NT_cIgi@buy?i`f2E%bM#kPuxsG_ZKMU@pkYe;@x?O_tY_{R$$UN3BG?6jbA zwn5bxlPO<~sA`u5`Xj7A_hFuxjfNBqu@=<^dI(mEPY%4PR)DI})&UNSz!q1G1isy7 z)4!&LPuSc0R{#&4t>IAs*|?9TP@-v&_p&T~MU3EI+xdry=Wl7-ak<&qN1yT+zs#j? zk}qmpvF58j#^m(uqOO{O1tuuR9?wm+&GF_fl(JsTER}|oS205jb*~l)O!Z%D zMqjHTm`2F6nLc_??XvtU44KUSxd1B1r>CpP!9m7*=!;2aK83{Y$9Ap*l`og^{NW`D z2%_KR(;sbUsO=03O}!66M)Dw19$l}jjU;e(*O1iq9YFtWT=c7ry84t>3XaF?1l);l ziHk!pl^}>iXhaW!YIU4her>%N4|jOKejv|V+`(52t_b94c#jJ(T$!PoN>PK-vD5-{ zQze&P{V_B34KvZCv(;vEQ-P2kE3wwK7hlYOKXL^=F zP`O$wWu`o5BGg+unpH3zTuciKdupen!|Zq0dpfZrGBV`UMu)-rH)C>SWamQJhc6R> ztm&`Pe=igPB;S`LL=K?4y}iot{ujsp-lQRzn%U1A-^FjS(!D4!;4ITr=+CF zmh}mqhM&3KzSn*QbJArRYP5Oejchf zi2)ktE$$L(w!Pg<1K&ru0v2K;*Vxa?AAXWRp=2||?*B5>aU+J$3lcsKYMAN4gAHUd zK0^jfHu`0)<1`SV7{90R^Y9xy-YGORM&0h28^oGcZzvaVXcV+&8{s$;7cv{}iOWWn zycf4LfY<$ALl$>3I9309f`)+j{M9vgTKqEyRif5yyUa6akT*Q!os9dW8IH!v1GcHT zTft0kz4bjMqMH)C^+K%@RCN*_G>JP3b`xqAcNXmazzj?cZ`o$+EB$RVflBSXjoG<^ zFsezH-y)bb1t=haJ-3MmD2dFH^1y9m6xWb{XQ z4wfDva2!}_N=j!x^WGlAGHtjzI#X}%- zJ`fFh8PEtyx>)mZve0Fgr(jFP)t;dDY=M)l18j3!5r3JohrfU=>x;*HC}~vR^!r{y z>SbXypo>iYs(=R`n;0EYe)Cf#f(aripk7)3C`LwRntjLNait;1CBLp2F6^9@6d%^sShUf624a2tG0Z|_q zG^aAcvUSHBv5(%FG zNuJ8;6ane&D+N99o*l=xuH<6*)Hyk!y5%6?eujX0c&`8yj-JFFhoDw7hj+Ulkjt-) zj3_qHXnWL-m-bzS`U=Y~$p}GT8d!cYWu;RJ^dS$1V#%a>%7p9v?UvAN+N$r&UK2i! zbN~&?*X_QLW<-+iU*VvCTaC7v%$Z|Xe{)T%a@CY-5o#sNBbY1a&MUG0)F_fR4Qt3n z4wZq9;$&%opur8wd2`_0nN&h45RT^F>KHrSD~i{n4l5&E#b#WUeOFe06~vg?7nZ;y z$3M=XT^v5KKuV63k@3;roYa!|oz1P}WbmV=tN3M%Q!CoK61U1|>Z`4eJl_6djqv1i zueUl8MNSl+c112zvGt3&SXIN7a2igLBz#w?`)Fhr{kK-yUjrh5=FV?^&y$iqBn$=1 zW)x~gBy~T5^DC4kBuX-RCs+K-+Z5>PFx!};w`u|&hr)GJ>T$BH)6^XQZgF7bULfKK zu*~?mbmsmap?Jo`CMa)wf>m{<@iclGeVa<*x2%iDd->buHa5JW@gEI?Cn`ChnHqae z-Sts3qIj|L!($0YP4AWVc<9;C%3=nE8Jo0vx;!2B15^x!qTbgl2nl6ndonU^FOQ3U zND0(l5rg$wF3QvdF>`y8ZtS`1$umEWdAcdj$QGKQQ^@2TRI(5SpK%17ndEE`=c8f6 z4TDs&z zEI0*&u{cT16`Z2g)utPiDJ#m3O%m9tn@P49aOV!+`e!+g@1Fyw#voSn4$NvLBAgaH z2j)VA0BzD2RuDSp4w* zGKX2e2YK5QcC4sw<<9@tHx4U^<{*F_N;*2(%##^Z;NJj}aaN8cAa7*2)z^87%s?ntfDnLN9NI|U!6g5$ErD)@_zY0zMVIOsGJb^4W^8~F;MLN{V#U@W z1=yS*Air`*0bI2y868$=U@xDbwM<-AL{x$3DZYha7s+J6^Rp*-Hv||5J7-s>z zLz(`-r~p-3xF>kQGITriREETsqOK*-n063?+N2oAI5+PBM1cb!@(~A zdX;&2->oY?K6_RvqNc?xlncOoADCfO1@_yb;>QyQQLF&(dtnW9wj#j1dXrG@?BA>N zbWD{L=p>t{qa>6R{`4*g>ar+3aHlaAEKkf#qliY>x`$yVLvjJN+t1{M!7CzI25FHK z6eIl{kb#LBV(Q*Gfwy4U)>gV&xLWp~=BACxqXohqeZZ@%vjEq2=_l#Cz^fPb0|D#6 zd~^%(pB1E3yC1;Afn{l5Z=y*h+UzwnQ;aaiMb!B3TOf;-8kD8U(wbfKd(U8?{4ZZ` z_aP&#q=xjfb=mT1ZB;0ZzF(E$m?T!tsYr0u!H zv8)&3*7rbKgiy+Mw%>n+9Vs80_AHK<97RF%NSRC_nFnNK(#GqF`x$IE$>}u)B#zlTG13;_PGFEV@V`@$*NbD zqMFTmdEMrJRU9e9?Dy4Y5OwywcNXNHTPl{}Jt#Ru)2)$qFIqQB4hJHO_r9F$@`@e3 zx!GH73r;J>gC4rl;@N)vILOkwDPc9>SM- zd*pWt0*0(PuE5J5dwugj`F3T&H%C)Z_4-@O=0(FNZJD*#_xxD#!qDm%K@Vpgo(+ekjZPftzF%3ENYw&IRe8WIp-JEx!F3PIzBsT z?al*@i2;}@ah%t@)T_<#Qje1cw?-pa_EzlAo&UUbAMNOB(nux`Gj$}&%gTB^4dshf zKY`3I>;<1(O4tO2Pkt8;vQqu!Yb&27$Jdk`7lf{0c2i^dAh+ zeQ{F|WGC3K_A+)k7fLeFvl#uaLXbaj3Jxb_sSy8104&3Qv`aYBQ=!r&|2O=fb_$AzY-G`zkN{@`|J1fo1xi$bPjME z-@2JQ#B%C5=eYW!OlT^iw}>Vj&f=5`s}0;MY_vD3(h3f zZ5n!FaU8ycn*zUVAPo@&R;p_rZI$=*TsD(4mDl4Nno!T_1)ZY|vtnRWsj+Z=|7=qu z8-7m4RS+Oz1p%U!HkKx_-PZRz(Zi&z%QQ5_a`5$al#T=_um=d8OWHM9boaR1%o8$? zKoFdu*4q9&%~K9%0fVZQU@ZX&=AgI^toTJX*WC1OWkf;Ny!V$D-tzKZBocH2GE(2U zy#Kmff|Ba%y0<*6fSH_}oT30`Mz1J&sjB!^PWOq}N4pj-8VxL!G6a30@LCY<;#yw2 zpN!iA!7y)2@PGWFaO6&k<+o_uN7|-D+eaY%*sw9ZqC#Uoju~9|BnDtDG>{sKlH*$L z5rM*o0z(7=BlUL=yC}6-VDW@wU{^l^>=i|f@Y0vpu8n*wR`C@JAOLiw-s#$mA8WMu zv=RtHaUBj;?Ru$Kf7mgm7Ur3ACoB8rq0roVfV;exOrw;Kh(;7AN_!MMGHKQMiYKH} z`X`a@9MP3h5(T<4RjfNA*MZ8$;awIt3E#z?$xJhe5AbVLi#lNQSE!{;3qH3j?a?+2 z+VU;EFg`CSNqxR}SOA7Ydt6zgqnEARSFGvn@GMoZ!)1`ZV=u?5=I3` zM?3E3XVur%auymTAfT5K3cZd`&F!R>mPM1$=&>amAfRfJ3UNE~6v!!Dw7(KHAT{NI?>C~PsAUAV?9hdr4GLG3s`Z<9HG{7{imV+Jz zCxf>r(T-WS(!Ca_Pr#yBq>}nBdGRd~@`jfEL9iGJ;Wr%=53i0yneNkv=?B4#wjy)W zZcjM`gFe!pQoNforw@W#I5!`!u?P66FF+aK=NKPQO_n0jjbrAf;5}Y0AYfofqTnuF z0fOWbzI^^h&D{fjeL^HGj!GqY(2zRFpK07c`0FM`+& z1yV|z03Oxd6>UW<+HcLUmC6yj*4M9w%m=cN&3OBE56xifCuO-K@mv(Pw|rc12bY0Efy6y#oenpBz(fg$_Av5SZm8Xd!1)Xqe2z<+3|^q z87YuOjrjh(pPkYISh3mJivt7G`6*l=?t${u26*Yu0v*NaK4sN}uhv)GLO?74WIAw()LbGzMc>`a9rY^^(;$z7$*Mls%;)bpMm3ND5(h#=og* zbxzr<0ND9I8J`IZQ%YaY*#m{R82}X5F4DQS=jqB>FF2e2}&H7}8XS1#9Ult81t$YigUAO0Vpmf<-7 literal 0 HcmV?d00001 diff --git a/input/kinetics/families/Surface_Dissociation_Double_vdW/groups.py b/input/kinetics/families/Surface_Dissociation_Double_vdW/groups.py new file mode 100644 index 0000000000..b61a266743 --- /dev/null +++ b/input/kinetics/families/Surface_Dissociation_Double_vdW/groups.py @@ -0,0 +1,117 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Dissociation_Double_vdW/groups" +shortDesc = u"" +longDesc = u""" +A vdW double bonded species dissociatively adsorbing to the surface with double +bonds. + +*2=*3 *2 *3 + : + ----> || + || +~*1~ ~*4~ ~*1~ ~*4~ + +The rate, which should be in mol/m2/s, +will be given by k * (mol/m2) * (mol/m2) +so k should be in (m2/mol/s). + +""" + +template(reactants=["AdsorbateVdW","VacantSite"], products=["Adsorbate1","Adsorbate2"], ownReverse=False) + +reverse = "Surface_Association_Double_vdW" + +reactantNum=2 +productNum=2 + +recipe(actions=[ + ['FORM_BOND', '*1', 1, '*2'], + ['CHANGE_BOND', '*1', 1, '*2'], + ['CHANGE_BOND', '*2', -1, '*3'], + ['BREAK_BOND', '*2', 1, '*3'], + ['FORM_BOND', '*3', 1, '*4'], + ['CHANGE_BOND', '*3', 1, '*4'], +]) + +entry( + index = 1, + label = "AdsorbateVdW", + group = +""" +1 *1 Xv ux px cx +2 *2 R!H ux px cx {3,D} +3 *3 R!H ux px cx {2,D} +""", + kinetics = None, +) + +entry( + index = 2, + label = "VacantSite", + group = +""" +1 *4 Xv u0 p0 c0 +""", + kinetics = None, +) + +entry( + index = 3, + label = "C=C", + group = +""" +1 *1 Xv ux px cx +2 *2 C ux px cx {3,D} +3 *3 C ux px cx {2,D} +""", + kinetics = None, +) + +entry( + index = 4, + label = "C=O", + group = +""" +1 *1 Xv ux px cx +2 *2 C ux px cx {3,D} +3 *3 O ux px cx {2,D} +""", + kinetics = None, +) + +entry( + index = 5, + label = "O=C=O", + group = +""" +1 O u0 p2 c0 {3,D} +2 *3 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 *1 Xv u0 p0 c0 +""", + kinetics = None, +) + +tree( +""" +L1: AdsorbateVdW + L2: C=C + L2: C=O + L3: O=C=O +L1: VacantSite +""" +) + +forbidden( + label = "O=C", + group = +""" +1 *1 Xv ux px cx +2 *2 O ux px cx {3,D} +3 *3 C ux px cx {2,D} +""", + shortDesc = u"""""", + longDesc =u""" +Any O=C should not match *2 and *3 respectively because of duplicate reactions +""", +) diff --git a/input/kinetics/families/Surface_Dissociation_Double_vdW/rules.py b/input/kinetics/families/Surface_Dissociation_Double_vdW/rules.py new file mode 100644 index 0000000000..90cae9c36c --- /dev/null +++ b/input/kinetics/families/Surface_Dissociation_Double_vdW/rules.py @@ -0,0 +1,25 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Dissociation_Double_vdW/rules" +shortDesc = u"" +longDesc = u""" +A vdW double bonded species dissociatively adsorbing to the surface with double +bonds. +""" + +entry( + index = 1, + label = "AdsorbateVdW;VacantSite", + kinetics = SurfaceArrheniusBEP( + A = (1.0e13, 'm^2/(mol*s)'), + n = 0, + alpha = 0.44, + E0 = (0, 'kcal/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""Made up""" +) diff --git a/input/kinetics/families/Surface_Dissociation_Double_vdW/template.cdx b/input/kinetics/families/Surface_Dissociation_Double_vdW/template.cdx new file mode 100644 index 0000000000000000000000000000000000000000..66d0fa19751e0660b33e776224a34040e671699a GIT binary patch literal 3632 zcmcInYiv|S6h3qB-QBy7J_v{)6{ohPPf8!uk`*6N(2CR`G=NEyb|07R*4w?!?k#OG z!5hFxj7AfTCO$~~(I5IlL{SmtEecHyKM8~cevn9vA(dbdFsbL9eY91miK)}@2X^IK-M?c*4Nh6*4H)ZkdG6#(c5Q+ zY@;?39n_RUDEoYqF#dQ6K0CZq^j$n4gjXjm+!W%S%L=MUnrnc4+?m= z7vSbz0~hxTK|?Krpz>%CN)VJQfCMTCUL}z#A`K*~Mp99O#J8AawIoyYLeyV6a&Gu7AB&DC@pj=cUQStAJ=7JT;c*qbH zICMdKyw^y9K1gc;TJaB?az}Y${QCGc)vG+O#$1ck+vtTUvxE+!_(NL+@uIwdc;qIU z0`tXNJnYH|r>;Qp0Y9n!(mw|&B?}@myY%`4k1 z(}>`Tq}*i0W8HR89`t)~W$%)0LHUh;E^RW6UL#?nwiStxIh2ay=0pBjIJ44awrEy*~!%9QPxtwDKss&HM>K%GbY6vf=ijg}ddM_KlCJRDBR z)d?dR8w$!}e#~50YvH*;dED>DLEHMEJmD`uuGL5+hsslOZD=4UPx9_oBVO+T>REu`v4UW4KdL3x_Reb1r~&#;F_nEC^hSiS&;!Am3% zaG~0Yl1kx((9?7gC)!zz%mQUD=XWX0%k=XRNFipvfC8q9a}_1DbD*V1-0Ub6m)$9G z^WtN|hgtI=c$`kuJR39!XHKXYPT;!bg8PfJcwG^Ik8~**$mDT?Ea% zX9?3Lq$)hZG`+tL`4`oCq_?3FX^rqG0mz-NgY#tknsYCUTj$?o`64zR?U)JU>A|6c z$@t^X4Nd_;#?vv=8?WVz*Pxz_*POBpY%*);TpD&I!filp?G%!bZS_j*w;IVI88NMt zA#F>B5|-UrnGP4AtTNIuF}5(I3j z^Eh&3UN#1$OCus1gF4Wh*|ZXU{AsXL7zcOq8D;EaDmpWeU~`Hi{J2jBL9*XFUd~Bx($*=4fBJ}Fm$N?K%)ll;4d=bbzH2(QiTSMWC^hJqd%+$N zbT51edqmK^@IfQPb~zLmief!Sk$g{4WMeRj3iv31`jk*o;L}ZY#xm6+1uuv_&>_Os z4pG@3<0@JVn)6$xTKu`YOYAuoVY$qCc?NY~)~)?ApXH0$7c-RDuk}Rv;K?9J)-#G9 z-v5%==@3$4rwe{Iu{CFD1~$D@hqk9-FJag-_)baJCmce0r-;w`j$qR<(`Vj4-zk^V zo(W+Chmd?vA!K9j6+*Z3F1`O4BJ)yGjO{zY;WQuWX5PHiFUIzt;Y+>%%jYs&n)|eU zCi^mn?6{Sn7XVAX?6Xp-c-S=L7A*P`Pd2@`c#tQLDEd47|4B7~+o{huyQ(}X_PSnS zpH#(S%vY87i@l!LId5wI9{_ny1OenbQKTZE13mNf9i$*n6^c_lpaFgRO|-uNMXr28 literal 0 HcmV?d00001 diff --git a/input/kinetics/families/Surface_Dissociation_Double_vdW/template.eps b/input/kinetics/families/Surface_Dissociation_Double_vdW/template.eps new file mode 100644 index 0000000000..daec5264cb --- /dev/null +++ b/input/kinetics/families/Surface_Dissociation_Double_vdW/template.eps @@ -0,0 +1,634 @@ +%!PS-Adobe-2.0 EPSF-1.2 +%%Creator: ChemDraw 17.1.0.105 +%%Title: template.eps +%%CreationDate: 12/6/2019 11:29 AM +%%DocumentSuppliedProcSets: chemdict30 24 13 +%%DocumentFonts: Helvetica Helvetica Times-Roman +%%BoundingBox: 121 341 439 390 +%%DocumentProcessColors: Cyan Magenta Yellow Black +%%EndComments +%%BeginProcSet: chemdict30 24 13 +% ChemDraw Laser Prep +% © 1985-2018 PerkinElmer Informatics, Inc. All rights reserved. +userdict/chemdict30 210 dict put +chemdict30 begin/version 24 def/sv 13 def +/b{bind def}bind def/L{load def}b/R{null def}b/d/def L/a/add L/al/aload L +/as/astore L/at/atan L/cp/closepath L/cv/curveto L/cw/currentlinewidth L +/cpt/currentpoint L/dv/div L/D/dup L/e/exch L/F/false L/f/fill L/fa/forall L +/g/get L/gi/getinterval L/gr/grestore L/gs/gsave L/ie/ifelse L/ix/index L +/l/lineto L/mt/matrix L/M/moveto L/m/mul L/n/neg L/np/newpath L/pb/pathbbox L +/P/pop L/r/roll L/rl/rlineto L/rm/rmoveto L/ro/rotate L/rp/repeat L +/ru/round L/sc/scale L/sl/setlinewidth L/sm/setmatrix L/st/stroke L +/sp/strokepath L/sq/sqrt L/s/sub L/T/true L/tr/transform L/xl/translate L +/xc/exec L/A R/N R/St R/X R/Y R/aL R/bL R/bS R/bd R/bs R/cX R/cY R/ch R/co R +/fB R/fI R/fS R/fZ R/fl R/ft R/iX R/iY R/idx R/lh R/llx R/lly R/lp R/nH R +/nSq R/newdict R/ps R/rad R/rev R/sL R/sba R/sbl R/sbs R/sn R/spa R/tB R +/typ R/urx R/ury R/w R/wF R/xX R/xY R/rBg R/gBg R/bBg R/gry R/rDst R/gDst R +/bDst R/cpd R/Aeq R/Ath R/Aos R/Ach R/ed R/sf 20 d/cW 20 d/lW 20 d/bW 75 d +/wF 1.5 d/aF 11.875 d/aR 0.263 d/aA 50 d/hS 54 d/pA 32 d/sh F d/S{sf m}b +/dL{[hS] 0 setdash}b/o{1 ix}b/rot{3 -1 r}b/x{e d}b/CMT mt d/TM mt d +/SM{CMT sm}b/XY{X D m Y D m a sq}b/s1 1 string d/fp{T charpath flattenpath}b +/p{tr ru 0.25 a e ru 0.25 a e itransform}b/Wd{65536. dv}b +/C{Wd rot Wd rot Wd rot setrgbcolor}b +/setcmykcolor where{P/sk/setcmykcolor L}{/sk{4 1 r 3{3 ix a D 0 lt{P 0}if D 1\ + gt{P 1}if 1 e s 3 1 r}rp setrgbcolor P}b}ie/sg{D currenthsbcolor P rot seths\ +bcolor currenthsbcolor e P e P o s D m .001 gt{setgray}{P}ie}b +/sBg{65535 dv/bBg x 65535 dv/gBg x 65535 dv/rBg +x}b +/sRmp{currentrgbcolor bBg e s/bDst x gBg e s/gDst x rBg e s/rDst x}b +/dD{np 2 1 r 4 2 r xl 2 dv D sc -1 0 M 0 -1 l 1 0 l 0 1 l cp SM 0 ne{f}{lW 0.\ +8 m sl st}ie}b +/dM{gs np 3 1 r xl D sc 0 4 M 0 -8 rl 3.5 2 rm -7 4 rl 0 -4 rm 7 4 rl SM st g\ +r}b/dQ{gs np 0 360 arc 0.5 sg f gr}b +/dR{lW 0.8 m sl 2 ix s/Y x 2 ix s/X x xl Rr SM st}b +/dT{fp pb 3 1 r s 3 2 r s 2 1 r rm f}b/N 0 d/db{array/bs x/N 0 d}b +/B{bs N rot put/N N 1 a d}b +/SpA{gs np o o xl rot s e rot s o 0 ne o 0 ne or{at ro}{P P}ie +aR aL m n D aL a 0 M 0 o n aA n aA arc cp f gr}b +/SpH{gs np o o xl rot s e rot s o 0 ne o 0 ne or{at ro}{P P}ie +0 cw 2 dv xl +aR aL m n D aL a 0 M 0 o n aA n 0 arc cp f gr}b/Sp{/St x 0.316/aR x gs +aF lW m 0.8 m St 4 and 0 ne{bW m lW dv bW sl}if/aL x +St 8 and 0 ne{8 ix 8 ix 3 ix 3 ix SpA}if +St 16 and 0 ne{2 ix 6 m 1 a D ix e D ix e D ix e D ix e P SpA}if +St 32 and 0 ne{8 ix 8 ix 3 ix 3 ix SpH}if +St 64 and 0 ne{2 ix 6 m 1 a D ix e D ix e D ix e D ix e P SpH}if +St 2 and 0 ne{St 4 and 0 ne{[hS bW m lW dv] 0 setdash}{dL}ie}if +np M{cv}rp St 128 and 0 ne{f}{st}ie gr}b/Ha{gs np 3 1 r +xl D sc -.7 1.4 M 0.7 1.4 l -.7 2.4 M 0.7 2.4 l SM st gr}b +/OP{3 ix 3 ix xl 3 -1 r s 3 1 r +e s o o at ro D m e D m a sq}b +/OB{/bS x OP D bS dv D lW 2 m lt{P lW 2 m}if/bd x}b +/DA{np 0 0 M aL 0 aR aL m 180 aA s 180 aA a arc cp f}b +/OA{np 0 cw -2 dv M aL 0 aR aL m 180 aA s +180 arc 0 cw -2 dv rl cp f}b +/Ast{SM cw 0.8 m sl st}b/SA{aF m lW m/aL x 0.263/aR x aL 1 aR s m np 0 M + rad 0 l gs Ast gr}b +/CA{aF lW m 0.8 m/aL x 0.316/aR x aL 1 aR s m 2 dv rad D m o D m s D 0 le{P +P P}{sq at 2 +m np rad 0 rad 180 6 -1 r s 180 6 -1 r s arc gs Ast gr cpt +e at ro}ie}b/AA{np rad 0 rad 180 180 6 -1 r a arc gs SM st gr}b +/RA{lW m/w x np rad w M w .7 dv w l rad w n M w .7 dv w n l w + .35 dv w 2 m M 0 0 +l w .35 dv w -2 m l st}b +/HA{lW m/w x np 0 0 M w 2 m D l w 2 m w l rad w l rad w n l w 2 m +w n l w 2 m D n l cp st}b +/Ar1{gs 5 1 r OP/rad x{{2.25 SA DA}{1.5 SA DA}{1 SA DA}{lW 4 m sl 4.5 SA DA} +{lW 4 m sl 3 SA DA}{lW 4 m sl 2 SA +DA}{270 CA DA}{180 CA DA}{120 CA DA}{90 CA DA}{2.5 RA}{2.5 +HA}{1 -1 sc 270 CA DA}{1 -1 sc 180 CA DA}{1 -1 sc 120 CA DA}{1 -1 sc 90 CA +DA}{5 RA}{5 HA}{dL 2.25 SA DA}{dL 1.5 SA DA}{dL 1 SA DA}{2.25 SA OA}{1.5 SA +OA}{1 SA OA}{1 -1 sc 2.25 SA OA}{1 -1 sc 1.5 SA OA} +{1 -1 sc 1 SA OA}{270 CA OA}{180 CA OA}{120 CA OA}{90 CA OA}{1 -1 sc 270 CA +OA}{1 -1 sc 180 CA OA}{1 -1 sc 120 CA OA}{1 -1 sc 90 CA OA}{1 -1 sc 270 +AA}{1 -1 sc 180 AA}{1 -1 sc 120 AA}{1 -1 sc 90 AA}}e g xc +gr}b/ac{arcto 4{P}rp}b/rO{4 cw m}b/Cr{0 0 1 0 360 arc}b/Ac{XY D sc Cr SM}b +/OrA{Y X at ro XY D rev{neg}if sc}b/Ov{OrA 1 0.4 sc Cr SM}b +/Asc{OrA 1 27 dv D sc}b/LB{9 -6 M +21 -10 27 -8 27 0 cv +27 8 21 10 9 6 cv +-3 2 -3 -2 9 -6 cv +cp}b/DLB{0 0 M +0 0 -9.51 9.65 -9.51 18.02 cv +-9.51 23.22 -6.75 27 0 27 cv +6.75 27 9.51 23.22 9.51 18.02 cv +9.51 9.65 0 0 0 0 cv +cp}b/ZLB{LB}b +/dt{gs np M SM cpt np rot 4.5 dv 0 360 arc f gr}b +/whf{gs 1 setgray f gr SM st}b/blf{gs f gr SM st}b/Rr{0 rO M +0 Y X Y rO ac +X Y X 0 rO ac +X 0 0 0 rO ac +0 0 0 Y rO ac +cp}b/Rc{0 0 M +0 Y l +X Y l +X 0 l +cp +}b/grf{gs 0.5 sg f gr SM st}b/gG{D 32 dv D m 1 e s/gry x +currentrgbcolor bDst gry m a 3 1 r gDst gry m a 3 1 r rDst gry m a 3 1 r +setrgbcolor}b/gS{dtransform CMT idtransform +m D 0 lt{n}if sq n D +CMT dtransform idtransform +e 2 m e +xl +7 m 32 a 256 dv D sc}b/gLB{sh{sRmp +32 -0.5 0.5{gs +gG +13.5 0 xl +D 32 s 64 dv 13.5 m D 7 m 24 dv +gS +-13.5 0 xl +LB f +gr}for +LB SM st}{LB grf}ie}b/gOv{sh{sRmp +32 -0.5 0.5{gs +gG +D 32 s 64 dv 0.65 m D +gS +Cr f +gr}for +Cr SM st}{Cr grf}ie}b/gAc{sh{sRmp +32 -0.5 0.5{gs +gG +D 32 s 64 dv D +gS +Cr f +gr}for +Cr SM st}{Cr grf}ie}b +/gDLB{sh{sRmp +32 -0.5 0.5{gs +gG +0 13.5 xl +D 32 s 64 dv 13.5 m D 7 m 24 dv e +gS +0 -13.5 xl +DLB f +gr}for +DLB SM st}{DLB grf}ie}b/gRr{sh{sRmp +32 -0.5 0.5{gs +gG +X 2 dv Y 2 dv xl +D 32 s 64 dv X Y lt{X}{Y}ie m 0.25 m D +gS +X -2 dv Y -2 dv xl +Rr f +gr}for +Rr SM st}{Rr grf}ie}b/gRc{sh{sRmp +32 -0.5 0.5{gs +gG +X 2 dv Y 2 dv xl +D 32 s 64 dv X Y lt{X}{Y}ie m 0.25 m D +gS +X -2 dv Y -2 dv xl +Rc f +gr}for +Rc SM st}{Rc grf}ie}b/gZLB{gLB}b/Ath{Y X at ro XY 2 dv/rad x gs D SA DA gr + rad 2 m 0 xl 180 ro SA DA}b/Aeq{Y X at ro XY/rad x +rev{1 -1 sc}if +gs +0 lW 2 m xl +D SA OA +gr +rad 0 xl +180 ro +0 lW 2 m xl +SA OA}b/Aos{X Y M SM cpt xl XY e dv lW 1.667 m o o lt{e}if P D sc}b/Ach{5 Aos +gs/Helvetica findfont[1 0 0 -1 0 0]makefont 5.5 scalefont setfont +D stringwidth P 2 dv D 1 a/rad x +n 0 M show gr +rad 2 s -5 M +rad n -5 rad n 1 2 ac +rad n 1 rad 1 2 ac +rad 1 rad -5 2 ac +rad -5 rad n -5 2 ac +cp Ast}b/Ar{D 39 lt{Ar1} +{gs 5 1 r o o xl 3 -1 r e s 3 1 r s e +o 0 lt o 0 lt ne/rev x +D 0 lt{1 -1 sc neg}if/Y x D 0 lt{-1 1 sc neg} +if/X x np{{Y 16 div D 2 S lt{P 2 S}if/lp x +lp 0 M 0 0 l 0 Y l lp Y l +X lp s 0 M X 0 l X Y l X lp s Y l SM st}{Y 16 div D 2 S lt{P 2 S}if/lp x +lp 0 M +0 0 0 Y lp ac +0 Y 2 dv lp neg o lp ac +0 Y 2 dv 0 Y lp ac +0 Y lp Y lp ac +X lp s 0 M +X 0 X Y lp ac +X Y 2 dv X lp a o lp ac +X Y 2 dv X Y lp ac +X Y X lp s Y lp ac SM st}{Y D 2 dv Y 180 pA s 180 pA a arc st +np X Y s Y 2 dv +Y pA D neg arcn st}{Rc SM st}{X lW 2 dv a lW -2 dv M +rO D rl +X lW 2 dv a rO a Y lW 2 dv a rO a l +rO lW -2 dv a Y lW 2 dv a rO a l +lW -2 dv Y lW 2 dv a l +0 Y l X Y l X 0 l cp f +0 0 M +0 Y l +X Y l +X 0 l cp +SM st}{Rr SM st}{rO Y M rO rO xl +0 Y X Y rO ac +X Y X 0 rO ac +X 0 0 0 rO ac +rO neg D xl X Y 0 Y rO ac +cp f +Rr st}{Ac st}{OrA gAc}{Ov st}{OrA 1 .4 sc gOv}{Asc LB whf}{Asc gLB} +{Asc gs gLB gr +-1 -1 sc LB whf}{Asc gs gLB gr +-0.4 -0.4 sc LB whf}{Asc LB gs whf gr +np -0.4 -0.4 sc gLB}{Asc DLB -1 -1 sc DLB gs whf gr +np 90 ro gs gDLB gr -1 -1 sc gDLB}{Asc gs -1 -1 sc ZLB whf gr +gs 3.6 12 sc gOv gr +ZLB whf}{Asc gs -1 -1 sc gZLB gr +gs 3.6 12 sc Cr whf gr +gZLB}{0 0 M X Y l SM st}{bW sl 0 0 M X Y l SM st} +{dL 0 0 M X Y l SM st}{OrA 1 16 dv D sc +0 -1 M +0 0 1 0 1 ac +8 0 8 1 1 ac +8 0 16 0 1 ac +16 0 16 -1 1 ac +SM st}{XY D 0 0 dt X Y dt}{XY 2 dv X Y dt}{XY D X Y dt 0 0 M SM cpt xl +2 dv D sc +1 0 M -1 0 l +0 1 M 0 -1 l +Ast}{XY D X Y dt 0 0 M SM cpt xl +2 dv D sc +1 0 M -1 0 l +Ast}{4.5 Aos +1 0 M -1 0 l +0 1 M 0 -1 l +2 0 M 0 0 2 0 360 arc +Ast}{4.5 Aos +1 0 M -1 0 l +2 0 M 0 0 2 0 360 arc +Ast}{2.25 Ath}{1.5 Ath}{1 Ath}{2.25 Aeq}{1.5 Aeq}{1 Aeq}{OrA 1 16 dv D sc +0 -1 M 0 0 l 16 0 l 16 -1 l SM st}{5 Aos +1 -1 M -1 -1 l +0 2 M 0 -2 l +Ast}{5 Aos +1 -1 M -1 -1 l +1 1 M -1 1 l +0 2 M 0 -2 l +Ast}{4.5 Aos +1 0 M -1 0 l +0 1 M 0 -1 l +Ast}{4.5 Aos +1 0 M -1 0 l +Ast}{gRc}{gRr}{Rc blf}{Rr blf}{Ac blf}{Ov blf}{Asc DLB -1 -1 sc DLB gs whf gr +np 90 ro DLB -1 -1 sc DLB blf}{Asc gs -1 -1 sc ZLB blf gr +gs 3.6 12 sc Cr whf gr +ZLB blf}{Asc gs -1 -1 sc ZLB whf gr +gs 3.6 12 sc Cr blf gr +ZLB whf}{Asc LB gs whf gr +np -0.4 -0.4 sc LB blf}{Asc LB gs f gr gs SM st gr +np -0.4 -0.4 sc LB whf}{Asc LB blf}{Asc LB gs f gr gs SM st gr +np -1 -1 sc LB whf}{Ac whf}{OrA gAc}{Ac blf}{Ov whf} +{OrA 1 .4 sc gOv}{Ov blf}{(Rac)Ach}{(Abs)Ach}{(Rel)Ach} +}e 39 s g xc gr}ie}b/DS{np M l st}b +/DD{gs dL DS gr}b/DB{gs 12 OB bW sl np 0 0 M 0 l st gr}b/ap{e 3 ix a +e 2 ix a}b/PT{D 2 4 gi al P OP D 1 sc +o length 6 gt{P 6 g}{e P 8 dv}ie +D lW 2 m lt{P lW 2 m}if +0 e +0 0 +3 -1 r s 3 1 r e s e +0 0 M 1 0 l +0 0 ap M 1 0 ap l +e n e n +0 0 ap M 1 0 ap l +P P}b/DT{gs np PT SM st gr}b +/NH{lW s D hS dv ru +cvi D 0 eq{P 1}if/nH x +D hS nH m s +D 0 lt{P .1 s nH dv}{nH 2 a dv D 0 xl 2 m s nH dv}ie}b +/Bd{D type/arraytype ne{bs e g}if{{P}{{{DS}{DD}{gs 12 OB np +bW 2 dv/bd x +lW 2 dv e D NH e{D bd M bd n l}for +st gr}{gs 12 OB np +lW 2 dv 0 xl NH 1 sc +bW 2 dv wF m nH 1 a dv/bd x +0 1 nH +{D 1 a bd m o o M n l}for SM st gr}{P}{DB}{gs 12 OB +np 0 lW 2 dv o o n M l bW 2 dv +wF m o o l n l +cp f gr}{P}{gs 12 OB/bL x +bW 2 dv D lW lt{P lW}if/bd x np 0 0 M +bL bd 4 m dv ru 2 o o lt{e}if P cvi/nSq x +bL nSq 2 m dv D sc +nSq{.135 .667 .865 .667 1 0 rcurveto +.135 -.667 .865 -.667 1 0 rcurveto}rp SM st gr}{gs 12 OB +np 0 lW 2 dv o o n M l bW 2 dv +wF m o o l n l +cp SM lW 0.8 m sl st gr}{P}{4 2 r gs OP/rad x 1 SA DA gr}{P} +}o 1 g 1 s g e 2 4 gi al P +5 -1 r xc}{al P 8 ix 1 eq{DD}{DS}ie 5 -1 r 2 eq{DB}{DS}ie P}{DT}}o 0 g g xc}b +/ed{gs cpt np cw 2 dv 0 360 arc f gr}b +/SPe{gs 0 e xl 1 1 S dv D n sc CMT currentmatrix P lW sl 4.0 setmiterlimit +np}b/ws{Wd 0 32 4 -1 roll widthshow}b/blank/Times-Roman findfont/CharStrings +g/space g d/mv 256 array d/NUL/SOH/STX/ETX/EOT/ENQ/ACK/BEL/BS/HT/LF/VT +/FF/CR/SO/SI +/DLE/DC1/DC2/DC3/DC4/NAK/SYN/ETB/CAN/EM/SUB/ESC/FS/GS/RS/US +mv 0 32 gi as P +mv 32/Times-Roman findfont/Encoding get +32 96 gi putinterval +mv 39/quotesingle put +mv 96/grave put/unknown/unknown/quotesinglbase/florin/quotedblbase/ellipsis +/dagger/daggerdbl +/circumflex/perthousand/Scaron/guilsinglleft/OE/unknown/unknown/unknown +/unknown/quoteleft/quoteright/quotedblleft/quotedblright/bullet/endash +/emdash +/tilde/trademark/scaron/guilsinglright/oe/unknown/unknown/Ydieresis +/blank/exclamdown/cent/sterling/currency/yen/brokenbar/section +/dieresis/copyright/ordfeminine/guillemotleft/logicalnot/hyphen/registered +/macron +/degree/plusminus/twosuperior/threesuperior/acute/mu/paragraph +/periodcentered +/cedilla/onesuperior/ordmasculine/guillemotright/onequarter/onehalf +/threequarters/questiondown +/Agrave/Aacute/Acircumflex/Atilde/Adieresis/Aring/AE/Ccedilla +/Egrave/Eacute/Ecircumflex/Edieresis/Igrave/Iacute/Icircumflex/Idieresis +/Eth/Ntilde/Ograve/Oacute/Ocircumflex/Otilde/Odieresis/multiply +/Oslash/Ugrave/Uacute/Ucircumflex/Udieresis/Yacute/Thorn/germandbls +/agrave/aacute/acircumflex/atilde/adieresis/aring/ae/ccedilla +/egrave/eacute/ecircumflex/edieresis/igrave/iacute/icircumflex/idieresis +/eth/ntilde/ograve/oacute/ocircumflex/otilde/odieresis/divide +/oslash/ugrave/uacute/ucircumflex/udieresis/yacute/thorn/ydieresis +mv 128 128 gi as P/fSt 50 string d(ChemDraw)fSt copy P/fD{D/Symbol eq{ +findfont[1 0 0 -1 0 0]makefont}{D {findfont}stopped{/Helvetica findfont}if +D length dict/newdict x{ +1 index/FID ne{1 index/FontMatrix eq{[1 0 0 -1 0 0]matrix concatmatrix}if +newdict 3 1 r put}{P P}ie}forall +newdict/Encoding mv put +fSt 8 fSt length 8 sub gi cvs length 8 add +fSt 0 rot gi cvn newdict definefont}ie}b/ts{gs xl ro 0 0 M}b +/nl{0 e xl 0 0 M}b/tx{ft e g e sf m rot D 96 and 0 ne{ +64 and 0 ne{-0.5}{0.25}ie e 0.75 m}{P 0 e}ie +D 4 -1 r e scalefont setfont m cpt P e M}b +end +%%EndProcSet + +%%EndProlog +chemdict30 begin +/cW 40 def +/bW 80 def +/lW 20 def +/hS 54 def +/sh true def +731 SPe[ +/Helvetica +fD +/Helvetica +fD +/Times-Roman +fD]/ft x +2420 6820 M +8780 6820 l +8780 7800 l +2420 7800 l +cp +clip +np +65535 65535 65535 sBg +0 3894 7417 ts +0 0 0 C +0 12 0 tx +0 0 0 C +(+)show +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +20 D sl/lW x +6183 7303 M +5477 7303 l +st +5621 7363 M +6327 7363 l +st +gs +20 sl +6357 7313 +6357 7313 6357 7313 6182 7313 6357 7313 6357 7313 6157 7251 6182 7280 6182 +7313 6357 7313 6157 7251 6157 7251 4 6357 7313 129 Sp +gr +gs +20 sl +5447 7353 +5447 7353 5447 7353 5647 7415 5447 7353 5447 7353 5622 7366 5647 7415 5647 +7415 5447 7353 5622 7353 5622 7353 4 5447 7353 129 Sp +gr +gr +0 4626 7729 ts +65535 0 65535 C +64 10 0 tx +(4)show +0 10 0 tx +(X)show +gr +0 6960 7129 ts +0 0 65535 C +64 10 0 tx +(2)show +0 10 0 tx +(R)show +gr +0 6972 7729 ts +65535 0 0 C +64 10 0 tx +(1)show +0 10 0 tx +(X)show +gr +0 2479 7103 ts +0 0 65535 C +64 10 0 tx +(2)show +0 10 0 tx +(R)show +gr +0 2728 7755 ts +65535 0 0 C +64 10 0 tx +(1)show +0 10 0 tx +(X)show +gr +0 3081 7104 ts +0 32896 0 C +64 10 1 tx +(3)show +0 10 1 tx +(R)show +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +2887 7530 M +2867 7530 l +2867 7482 l +2887 7482 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +2887 7433 M +2867 7433 l +2867 7385 l +2887 7385 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +2887 7337 M +2867 7337 l +2867 7288 l +2887 7288 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 +0 0 C +np +2887 7240 M +2867 7240 l +2867 7192 l +2887 7192 l +cp +f +gr +gs +20 +D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +2887 7143 M +2867 7143 l +2867 +7101 l +2887 7101 l +cp +f +gr +0 7780 7403 ts +0 0 0 C +0 12 0 tx +0 0 0 C +(+)show +gr +0 8508 7128 ts +0 32896 0 C +64 10 0 tx +(3)show +0 10 0 tx +(R)show +gr +0 8520 7729 ts +65535 0 65535 C +64 10 0 tx +(4)show +0 10 0 tx +(X)show +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +3048 6980 M +3048 7000 l +2742 6999 l +2743 6979 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +3048 7052 M +3048 7072 l +2742 7071 l +2742 7051 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +8715 7505 M +8695 7505 l +8691 7167 l +8711 7167 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 +0 0 C +np +8643 7506 M +8623 7506 l +8619 7168 l +8639 7168 l +cp +f +gr +gs +20 +D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +7167 7504 M +7147 7504 l +7143 +7168 l +7163 7168 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +7095 7504 M +7075 7505 l +7071 7169 l +7091 7168 l +cp +f +gr +gr +end +%%Trailer +showpage diff --git a/input/kinetics/families/Surface_Dissociation_Double_vdW/training/dictionary.txt b/input/kinetics/families/Surface_Dissociation_Double_vdW/training/dictionary.txt new file mode 100644 index 0000000000..de3d7b8909 --- /dev/null +++ b/input/kinetics/families/Surface_Dissociation_Double_vdW/training/dictionary.txt @@ -0,0 +1,32 @@ +O* +1 *3 O u0 p2 c0 {2,D} +2 *4 X u0 p0 c0 {1,D} + +CO* +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 X u0 p0 c0 {2,D} + +CO2* +1 O u0 p2 c0 {3,D} +2 *3 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 *1 X u0 p0 c0 + +Cu4 +1 *4 X u0 p0 c0 + +HCOOH* +1 O u0 p2 c0 {3,S} {5,S} +2 *3 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 + +HCOH* +1 O u0 p2 c0 {2,S} {4,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,D} diff --git a/input/kinetics/families/Surface_Dissociation_Double_vdW/training/reactions.py b/input/kinetics/families/Surface_Dissociation_Double_vdW/training/reactions.py new file mode 100644 index 0000000000..e59d6ea30c --- /dev/null +++ b/input/kinetics/families/Surface_Dissociation_Double_vdW/training/reactions.py @@ -0,0 +1,47 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Dissociation_Double_vdW/training" +shortDesc = u"Reaction kinetics used to generate rate rules" +longDesc = u""" +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" + +entry( + index = 9, + label = "CO* + O* <=> CO2* + Cu4", + degeneracy = 1, + kinetics = SurfaceArrhenius( + A=(1.195e12, 'm^2/(mol*s)'), + n = 0., + Ea=(14.9893562, 'kcal/mol'), + Tmin = (298, 'K'), + Tmax = (2000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u""" +Reaction 9 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2 +and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d +""" +) + +entry( + index = 35, + label = "HCOOH* + Cu4 <=> HCOH* + O*", + degeneracy = 1, + kinetics = SurfaceArrhenius( + A=(4.828e11, 'm^2/(mol*s)'), + n = 0., + Ea=(57.65137, 'kcal/mol'), + Tmin = (298, 'K'), + Tmax = (2000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u""" +Reaction 35 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2 +and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d +""" +) \ No newline at end of file diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index cf20e714a6..e56eb7fc80 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -83,6 +83,7 @@ 'Surface_Abstraction', 'Surface_EleyRideal_Addition_Multiple_Bond', 'Surface_Migration', + 'Surface_Dissociation_Double_vdW', 'Surface_Dissociation_vdW', } From 81f19a864aec052e6b86c9ffa8969c41da848c15 Mon Sep 17 00:00:00 2001 From: Emily Mazeau Date: Fri, 6 Dec 2019 15:46:12 -0500 Subject: [PATCH 05/28] Adding in Surface Addition Single family This is for a single bonded surface species adding to a vdW double, triple, or quadruple bonded species and adsorbing to a surface. This was taken from "Mechanism of Methanol Synthesis on Cu through CO2 and CO Hydrogenation" by Grabow and Mavrikakis doi:10.1021/cs200055d --- .../images/Surface_Addition_Single_vdW.png | Bin 0 -> 11332 bytes .../Surface_Addition_Single_vdW/groups.py | 193 ++++++ .../Surface_Addition_Single_vdW/rules.py | 87 +++ .../Surface_Addition_Single_vdW/template.cdx | Bin 0 -> 4012 bytes .../Surface_Addition_Single_vdW/template.eps | 648 ++++++++++++++++++ .../training/dictionary.txt | 93 +++ .../training/reactions.py | 124 ++++ input/kinetics/families/recommended.py | 1 + 8 files changed, 1146 insertions(+) create mode 100644 families/images/Surface_Addition_Single_vdW.png create mode 100644 input/kinetics/families/Surface_Addition_Single_vdW/groups.py create mode 100644 input/kinetics/families/Surface_Addition_Single_vdW/rules.py create mode 100644 input/kinetics/families/Surface_Addition_Single_vdW/template.cdx create mode 100644 input/kinetics/families/Surface_Addition_Single_vdW/template.eps create mode 100644 input/kinetics/families/Surface_Addition_Single_vdW/training/dictionary.txt create mode 100644 input/kinetics/families/Surface_Addition_Single_vdW/training/reactions.py diff --git a/families/images/Surface_Addition_Single_vdW.png b/families/images/Surface_Addition_Single_vdW.png new file mode 100644 index 0000000000000000000000000000000000000000..51a5c6c371cd2cd54f640a6b96e3f764bcc417df GIT binary patch literal 11332 zcmd6N2{_c>+xM4NEfl}fLW&}(tZD3uQkGGKY+15rXY35WWQj}**^^}X*|WxAR5T?F zDYA~88cSm^#%#}-QT?y?|6cF&KF|AJ?{&SWE1a3{Ip;q2eV@<$x$pChy$09Xz2ndh z2!eKBy`pIVL0jP9?=O3{f}ea3?G?bU&5jrJEDxm#-z?vj5RQVh_GqbVNr8Xm4dl1?6(aUYqx;)EBiHvIJa~ovd0oT6 zUk6ty9;sRM^0~TcQj(ENNp-I*SnO8|=*urv`rUybb<9=RmOou5@ zL_AOQ_LD!7P6G^(Pa?z0!MCH(DvaSd;HpH)HA;+o7$=we2Je9WJ`mqvIlb-6V4V7`wdmt_kdcW|tar z+*p=le(YEfiPq4+QsHe|DLg)L+d`7>W`xGgV%K%DM^#|3eBA1i46jal>`S-4PsGd# z6}^0~OkK@wza_Qq<2DA{)xhB7-re;*Pk%Pj19+J58xM9Ay#M3e z%}pVyb3N53BJJPKYS{~$8Q*XcW5rLUOs};Azi_O) z0;8`ZDha;Qok(WkSJ0NFZe3@bp-B_2hO(PN;YS z2;)COG-xw_@twRFM|KD&uMp~!4Ee?4xwB$wp6Py}uXaT4!yXs)O`9k!5%vxWiRa2B z22{=*{0w8#i;O1(!n03J&CTJm)`FTU0!qAu0Enoy2EB3mtG2?;J<{sL`7|}vG+Z>} zrZU(3ckzLmxAH~tSZS2x-rWgzDY{TNBIHN?CPJIYVory4v|DUmZ7r}jw~putopx~X z-56?fG~L;FyOWMw$ByS%GcMn-3@giI+l)<8a=8s>zOAW&9q-a=N6*x2ygvtqr>YOs za1(2Y!y&4^9@5=%I}NH%q{-`_yd!(472z|?dq9+w3PI_!q4#=HVw@MGT;V_E`1H=> z#T#zj>uFeM@;fE3vs|{Wu9V(N02b_15zkFDSfab@&<@`(K9G8*s0Dw|h)*2N$0wuE zX~)dHPY@xJ>fC#uK4kpdqlPTrB0Ksm1-BXc zc6pH(&d;ajBj#oPcH)yxRp9ZCRjzx46B%$(qH=9*bfD1EN||EY#MrU*YBVIz3uiJO zm}}_6>5linY!bO(FbNs`f^=mI`wXFbZL3< zUI@w5f}f$%oc`Vq94R>kg!la?W zqPnR(ps@xK^TmBWm5*K$FsT{{oo6e`zU zRW^=LQEn+QN)k=yGe!${Cx*pvrPc1>1TLul`jky2avXtB>Ey8HPdnVYM50WK@c>l{ zXcz0)3H0d7Wx~~rXOGR$)7nXI#-`TXjgN;0nx5~LJ7cWw))@@De>m!0h$z%tqo@Px z(Cm4g#Ff_(`D)is?`^~>`>JTAA7~+CJtr<}g%hUzubpT4s^2R>8is9yGi2o;nW?vh zBElR{c+(w;hH|=Mi*0tigN5BQ9_}(X`e+W}0rMF-2H=Xq@)MT#TEYU}ey7Ifbu>%x zwKateuUsd-t8x)b(tf$Dqg$Y?a;8S8O#P5jGz#IE?Zw@Et=$9)3NmZ(P)-oZgS*{5 z06|g~Zm~9KMbnbh*Pn~ax6fH6%w&{(@FU0CV;d7VH0)LRAnRmRe^M3YLaD+dfVBaM z%5{8-ya*m@L-mnW1!og&@!Uzx$!mV^9sYJ+RTA^9(Lai6`8tvQ@Bvpr|LI#+eT^L9 zh{;EW6l9>{gV=s7maZ~GdtZH4l_xb|D-=GFxJ4?B%XUyKzBMFFv_|gyYpp(Lg=dxU=?!_bx`oC(0;df1!K#lEoAD{`Uu zacb{-_{ZD)T+MYoekUU?Fm6p>KQ}WY9pN4JjO*#3W$pZIx}}i-tRckesahLs+w(iQ z4Q>K=7;36tX4W!NI-c-y)7K42KK*vQe6RDvWHx~VuCqTR#vJ|3%2kQzJWLs07|&|u zJitsqX6RzY%`&iTfQ*ROFEWsFittmW>%Zi)FW4t_SI`C91_DYw) zkD!_03FTYC zj*Dht?i7mb2xf4wC!-nIv}X_D(82Rl*Bd(mn=;4^jSp7tBXM`Rd(3HkiyBR;L>{cQ zQAA84;i!hrajQNWh$&~MR^@wd$NQ|eg-lPgBu!WHeCtedinYV)nq@q9ksxNhpGavw z7-X-NpeOq9{btQ0SG#x3$?QGHcP$-*Rp1_As7|)b)p}TBM)X<tk4 z^9Edbnu*sCRH*(ZWBYJli&xm$k6R{daN-@Y^JP}(Fh>XqAC3*A#V1$1aQ30+q&n3T zT6Pn8=5PTG0ZK@wPuTH60j9q{_38(?P8*+TS^k4FQ1e2P+3mvHi~2XTV~3@peY8N$wlkXgb|Vrz%S&-?O|qGmD=owo+1x3zqVj!t>~ z(W}l~ElTcJkRI)t)<5FpejqR)2DePOv2b!~o;go@f8T7P$!)#*2Q$F<)J-}Cd4AE* zSgLJHo_uN-w|dpn(->V4--b?qw_L7Gi)=D z?R1$8(rRm|DYF`c`llI_x9<5NA%QF$epmTX$y0I%%GsV9PjSUXclWQ3o{lYeG<5j)ZPq}^NP zn8yr0&LQ^;qmA>O;u13rm(^*v+@%LXTpd=9P}wTuI|9uq5XT0Z*)#$4oSt zMo<^dF5p{Zw|pw~2|i5T?G_;~c56`7X)vJ>FvoQ}5Q!xoRl6nPHuo6nwCrIvr(58i z_LqMkN@qm&TmlEgM%5=6z;Jn^zNLRSq9JJj#Z@-FSFrhK2Z~fgFaQf3NHE&>Z7^YA zGnmi1QL{()GFdx(Dh7_Xlr`1(a?JZlO0gREGnn;*B&hQm6mVtlpql;Zahn|Ll$+?S zyl+1#RA77?!~Kidoe~YD^=zi?3kNpi`8*8U7Jf;gJHXG+Z*^^rNJv_$xu&Fc!JOb; zis#QQ9w8!&_vu5B^*7ris%p6N=c61scEsj66X`A@jBL~rS!UFz&V zlT#3lK9aQfX-Vtg%g;>xiXu0> zt?(V?Tgq=|x+VmmwbwOU^6XeVVO>HZ^;|#10I;Hwc<*Q$2BRQ}aT7KjR2=Bq8T7{( zyzp(u#A+CVuP-$NvdMoFUI+L{>L?o&&O5tocW{>%(4)orjX8;9$jrcsk61A~dPYed-en3Yw! z$<1O~s@T(W%rM=2B1t1_n^dPl{DD3VIuho~^5yxfFqIt#4{XAI0!j^IopSH9Qq^Z7 zDuw3QX!_M@O;yFR>&=}%FH}k9vn|a@7L@ zc|>&wC2+Zx2SA8q(n%X37HGc{8B6qU-MiHzI;N`xrfv6?+YAa<{byxvZgsUBm&#WV zT^jjlr#1>jtQS-OiN403*vA@~+ZI(Bv1EPPyYkaV0<*XZ0;_yWF>-x26@NQ37?_3@ zL|zYlwT6u>f8Taw#e6|txD6!C0TYuGuz{d1NremPS$%+^B^a3y^;OF##GWb)zSe=$ zrLU|?sNKgCIPFueuVFk1Pd0q)`}GgJYocbO0RYImtSHF!Y0*NF2iSz?04x$flrq$A zQM>-#7fICr%Pt@+!MvZ7Dyzl<$%7~nX@C5La+!zfmQ@@edA|T-l3Rp5*-x)0S9Rl` zR!~>x=H{=I812l+xlYqP@)6`;<#(Q3Js$M5f*@bYg5=ozaiMRGACL2@==38F_u=g} z@``s0seo`tX}$e^v{+m7li-zRPnL`x)lGVknsN)-cz#XjLH)ux;39d#L^(dQRyEIf z_8$*?U~ra^=?^^>xA%NsqDr2%-A3#&>{HoNQ{Bl5v8^m`D>#>srl@oW5A*iwMo5Bm zR`nFGKA5CknD_-2Ju%G$Ab6M;9(-2R`?$nxUG;y|W55V}ym z$#Xl%o7#GMmbCOlt9#7|c0d*m=)mLt;{SO-jo4TspUj~WGK^Jka<%=sxrCKDHNOIJ z0*E!X#tQeVs)%8rt#F%kcrqU8<>hDG*56-vp9&rftyN@*U!rY#SHn{CtmsW+je}Wo5*b!q@?X!~&p`%lakbLNGs8-3BleYzNZ^;Iej!^d$&eoM@nJx{|JX z1RD?#GFOiQvv0I6vHzZGehvG#f)`seuqPjvsE(DT!P|dN4u#%e)#Xajf2tdhx>YF1 zi@^iY#(>|`Xb0U&7HjqOEy>9Yc9~jn;x>N zb3aQ-q|)GxkDxC8|7wlyADpE>#GMV4R99!pDCjTlHM^79QNIA#@vpWV8)*ptfXn){ zD1^!h1u6s<{nfg}Kt}kx1Afy*|KAi8;a>=M`cxojH6O@HSvoNwr1qi_gIn|;R%5Lm zo=q7-Y#a3yeKJMHIareSK;aro6dowS6qsOr{Sa4Pk8=o_N_L%~Dp)1Xf6}34;JDag z>+!-BxL#fJ3?4+VXMz={@E<~nyjh+WZ5r%VRXHPCAkTN5M1?e-ATdjef?!bd^oHAl zW#0t^++6hH=kHFq+|8iy#TJ0nAwBjVe}7AiFk3E-M;mohfyRPsis`K-!~k?rMwV83 zY=K&s=JD?=<2e5 zSg;Ga2e>zCxy>JAwDVJ))|b3f92?PbKweNPXz5Wyz7TxyqVe_YI-Tut}z%qicj+j>9ON2 zi8Qoc+bAq=ycx>dg*%@VImkgalcEq4#}0!Q-;<{HY0IfJZUxQf>l z{?U4GM*-_8&-&jR=F%}$02Cdx@FwaP1Ph#hwb}C<#@pzgUfHnCMsLm>RH(eej?`Ar z3*zF8$XL?C52JPm7UsIvl##ifKloQ|epGV^ucdTIaGLV$nO|@t5jKFuzFQU=?fB0w z0oZ3Af?2ZgoK^N-%{hD4cvuLBE;5l${|b0&Wq;F%7&KeChFPD|83F}kKNDsjssqVz ztYXsffHEJ|72S)|6=joWhjFkspGu1=M*yv(4ZP~Gr+bf7BXvARD{HLvY>i2pyA zpt;ZV(5jqnn`dQbx&{Fob=!Ks*>h6!b2fv~>~%kYuyW2F_#~$byxf8FM~7Zjk$e=? zwVSP_jHuR&GD7-87G+%>zAo>?JWp>ZSc#7>zs`{9hGp2=lXNxRMDy700d<+M(J#Ew zyjbAjzPGY_S3V`b{#qQ9<~Fin4RsUN1cJd~34SJ8SL|}D^7F}y$dLHelJNm-2(4f@ z1han>1CXP3$>%~%>cfGjF=_h@qo6d%kC8~rT-mFp9c)TtBh_UTNrPtH}@W9Kk<6XqiG67^^KTHr>cc#io6CgFOQ zUO2cP4+JtS$t=*<&kb0b$m6TK3)rz0EL5z+x@S?3D|o&(rPD`;dXx8QLL&TYY2C$0Iv?C?spR>7I@%afc$xN1%YX7 z(=<%lxXuY@JYl0%M#B~5(7@Q$v10?pF+stH=fN>?tr>L0pb6_Mn;@*a%m&S9{<*;l zyfnu;I+nDi9>t+=!9X%)T_6l^-~7N;NJyl!eaDA`9uDKPc}b7JeLxVIY#LEb=mY5h z*pLKC*ZW=2ART(gA`45TnI$Soh{-;X5cC``EbXiKz`Q>J`v?{U&VuaTYG4Nkx%^bKJAyn2|hhl_)l)tegMiBu2BHayw3M} zp+7TAX|g$sn2X{(o9eN?&^X2lx-f<79L$w!LfEfocisCJNI?I07kE0uL;oThrT@-N zG9nECo#~yL2fUaL%)imXRo6jC27lL|OFfN2$`k6NL1(ZKY)E!NJanGGq!%&B&xPj0miQ z0=D!m(?I*Odye(T+!{!wK#_ex|B@DO7_I*R^g-PX=U zBR(9Xume(fw$s8%T~0u*Sk2nJ_gM7Bd#s^)Zd#Y%`Ick=bJk>+l9g4zl?j%iOM`cU z2jAHXdT&6?ogfd#F>puH)b##3|I7@r5sfAbG1m{VXx5Ot67Niw*r0sRcXKB9)Q|ea zkYTq7uVgw9JSr!#V?4`@=de{`g(=NvmH~_)C16>qVTK%vj5PFnnP~9r**Ky9v}nS! zEc61P2k0-m%JX`*dxp_s1`m#wEG_?~Mqc8r6*?lnGi1q&(%`1$I=O-gRhpwN)2T~j zkxfINKD}E7(jGWMWT`&?IRSBnNUm2ET)pQLqAh*``A93rsZVf}RgRYJ`XuPU26l+km-@VdXtDj&bIGzx0n+XVb1`dyxK>jFV%D z`|Awr5)ItlS#*+45<5~^#sR7tNS4@JPuJa+8jOyfFHP1`sG8q3WT(+XTQOd7OxCh+ z4T=N`Y1Zlx(!;=MhHdWSSrkGH5={RssflG}i_34tb!cmQ=W$uxsw$TTpPB-YCalwo zdS_&pNq+Tr7^#gU58?ne~ znQ_~DG>l$PxvoaqX9Uu^nlnBOqI9WRMg$L3u0&Ge_PGl;eu2a3Qxr~bYE`ay5h!=r zgpSLRSXfL}0}O7RP8&j$vBO)N!*7SGm;C}3W0|{c8zR*+4GF9Gi&zoAqKBfHI*ym< zYk|ws@>HN4nWNym57g|w?5y}8d~vCQFamJ9xGZu0_t7ga1!|yyIAX0t+NWb8Xs>pt zHPY;o*WFCXGDvnq5U{Do)4o+Ub7z*Ru4~2KMZ*z4!{CJ6E?=I(Z=)t%m!PN=qZniB1 zy!bJmh1dyRtb&@w6-!pMxbg*J&F+MT#FzPm%iDh(@1CVoNmR<~yyWD7XUWN>R%gJg z0`=f-Y+Sg>ovNHt@tCf7IIXl4kM9E9r7Ou`m5*7q&lk)WZs?mvK!N(e#iE4zEc_!C zj4ax1)X{-bNZuNpAHA(vF@2`j;ay9hJ=>i z;<)z;Jpnrc^mtMogEn7utQSfFb;BQkG0+-ne{7F)+tgTD*(w-YbZT5pJZHKEz9L~(q4T9mWLNJ$8o#Q5Mvn&Ex+NwztBkv81HwvVoOu7yQQU(wbZ-0eo2 zm{f9W<^%{=i(pe!>Y5^|!in^Aj}qsg{Gremc`b{{86zMTg2jdm31Q%fosVPD3o!lj z#bUM69M%O=bdch=T2KNbi8Z+&z7m*t?dj3ZEGk8|$-T&FohG1Gd+M$L6i%-L4o*{U z>coY*9lpD?J&uA4jh@BhF+{{_B{<7rmbZ?ST7e_;leJh+23b{;2^h>q@b9wf6*`~& zR$S}F1_7(l?8*4%a`0Cq z4__K5&_nwc|KuOg9Pp>Dd5H!K3*&?uk;R^x*gQwaxP8~L6H}*6L@{54(-HA3~`a_gBqRn6%h3$+IKKb~|1iaP}26yZXkK2L1A__@*U# za1{W%O4F*MQ;*#VV>T4}`SXub>I;`nu^(dn*cHbLfk2wY2@q6)1OYKSa>~lki&`bs z@O9aCBM*2Sh5(Pn5FTpiSFIxZoAC%ktrvLx| literal 0 HcmV?d00001 diff --git a/input/kinetics/families/Surface_Addition_Single_vdW/groups.py b/input/kinetics/families/Surface_Addition_Single_vdW/groups.py new file mode 100644 index 0000000000..46ee0042c8 --- /dev/null +++ b/input/kinetics/families/Surface_Addition_Single_vdW/groups.py @@ -0,0 +1,193 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Addition_Single_vdW/groups" +shortDesc = u"" +longDesc = u""" +A single bonded surface species adding to a vdW double, triple, or quadruple bonded species and adsorbing to a surface. + +*2=*3 *4 *2-*3-*4 + : + | ----> | + +~*1~ ~*5~ ~*1~ ~*5~ + +The rate, which should be in mol/m2/s, +will be given by k * (mol/m2) * (mol/m2) +so k should be in (m2/mol/s). + +""" + +template(reactants=["AdsorbateVdW","Adsorbate1"], products=["VacantSite","Adsorbate2"], ownReverse=False) + +reverse = "Surface_Deletion_Single_vdW" + +reactantNum=2 +productNum=2 + +recipe(actions=[ + ['FORM_BOND', '*1', 1, '*2'], + ['CHANGE_BOND', '*2', -1, '*3'], + ['FORM_BOND', '*3', 1, '*4'], + ['BREAK_BOND', '*4', 1, '*5'], +]) + +entry( + index = 1, + label = "AdsorbateVdW", + group = +""" +1 *1 Xv ux px cx +2 *2 R!H ux px cx {3,[D,T,Q]} +3 *3 R!H ux px cx {2,[D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 2, + label = "Adsorbate1", + group = +""" +1 *5 X ux px cx {2,S} +2 *4 R ux px cx {1,S} +""", + kinetics = None, +) + +entry( + index = 3, + label = "O=R", + group = +""" +1 *1 Xv u0 p0 c0 +2 *2 O ux p2 cx {3,D} +3 *3 R!H ux px cx {2,D} +""", + kinetics = None, +) + +entry( + index = 4, + label = "C=R", + group = +""" +1 *1 Xv u0 p0 c0 +2 *2 C ux px cx {3,[D,T,Q]} +3 *3 R!H ux px cx {2,[D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 5, + label = "O=C=O", + group = +""" +1 O u0 p2 c0 {3,D} +2 *2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,D} {2,D} +4 *1 Xv u0 p0 c0 +""", + kinetics = None, +) + +entry( + index = 6, + label = "H", + group = +""" +1 *5 X u0 p0 c0 {2,S} +2 *4 H u0 p0 c0 {1,S} +""", + kinetics = None, +) + +entry( + index = 7, + label = "O=C", + group = +""" +1 *1 Xv u0 p0 c0 +2 *2 O ux p2 cx {3,D} +3 *3 C ux px cx {2,D} +""", + kinetics = None, +) + +entry( + index = 8, + label = "O", + group = +""" +1 *5 X u0 p0 c0 {2,S} +2 *4 O u0 px c0 {1,S} +""", + kinetics = None, +) + +entry( + index = 9, + label = "OH", + group = +""" +1 *5 X u0 p0 c0 {2,S} +2 *4 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +""", + kinetics = None, +) + +entry( + index = 10, + label = "C=O", + group = +""" +1 *1 Xv u0 p0 c0 +2 *3 O ux p2 cx {3,D} +3 *2 C ux px cx {2,D} +""", + kinetics = None, +) + +entry( + index = 5, + label = "CO2", + group = +""" +1 O u0 p2 c0 {3,D} +2 *3 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 *1 Xv u0 p0 c0 +""", + kinetics = None, +) + +tree( +""" +L1: AdsorbateVdW + L2: C=R + L3: C=O + L4: CO2 + L2: O=R + L3: O=C + L4: O=C=O +L1: Adsorbate1 + L2: H + L2: O + L3: OH +""" +) + +# forbidden( +# label = "O=C", +# group = +# """ +# 1 *1 Xv ux px cx +# 2 *2 O ux px cx {3,D} +# 3 *3 C ux px cx {2,D} +# """, +# shortDesc = u"""""", +# longDesc =u""" +# Any O=C should not match *2 and *3 respectively because of duplicate reactions +# """, +# ) + diff --git a/input/kinetics/families/Surface_Addition_Single_vdW/rules.py b/input/kinetics/families/Surface_Addition_Single_vdW/rules.py new file mode 100644 index 0000000000..41fbc1b178 --- /dev/null +++ b/input/kinetics/families/Surface_Addition_Single_vdW/rules.py @@ -0,0 +1,87 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Addition_Single_vdW/rules" +shortDesc = u"" +longDesc = u""" +A single bonded surface species adding to a vdW double, triple, or quadruple bonded species and adsorbing to a surface. +""" + +# entry( +# index = 1, +# label = "AdsorbateVdW;Adsorbate1", +# kinetics = SurfaceArrheniusBEP( +# A = (1.0e13, 'm^2/(mol*s)'), +# n = 0, +# alpha = 0.5, +# E0 = (5, 'kcal/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# rank = 5, +# shortDesc = u"""Default""", +# longDesc = u"""Made up""" +# ) + +entry( + index = 2, + label = "O=C=O;H", + kinetics = SurfaceArrheniusBEP( + A = (3.658e13, 'm^2/(mol*s)'), + n = 0, + alpha = 0.31, + E0 = (20.0626768, 'kcal/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 1, + shortDesc = u"""Default""", + longDesc = u""" +Reaction 17 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2 +and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d + +E0 is Ea +""" +) + +entry( + index = 3, + label = "O=C;H", + kinetics = SurfaceArrheniusBEP( + A = (1.815e13, 'm^2/(mol*s)'), + n = 0, + alpha = 0.37, + E0 = (5.53453152, 'kcal/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 1, + shortDesc = u"""Default""", + longDesc = u""" +Reaction 24 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2 +and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d + +E0 is Ea +""" +) + +entry( + index = 4, + label = "C=O;H", + kinetics = SurfaceArrheniusBEP( + A = (9.518e14, 'm^2/(mol*s)'), + n = 0, + alpha = 0.58, + E0 = (18.9096494, 'kcal/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 1, + shortDesc = u"""Default""", + longDesc = u""" +Reaction 31 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2 +and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d + +E0 is Ea +""" +) \ No newline at end of file diff --git a/input/kinetics/families/Surface_Addition_Single_vdW/template.cdx b/input/kinetics/families/Surface_Addition_Single_vdW/template.cdx new file mode 100644 index 0000000000000000000000000000000000000000..0c5d04882de2639293e4d6e778b2dbd8b0437ed5 GIT binary patch literal 4012 zcmcInYitx%6h3!mwmbW1i{TLvqZg=@XW1>Kg{cVip;f_D-Xsd$mSH<|yIXe`X;E;D zK}1a?qLTQ)pb#T}3_hSBC<5}RD1Q*pppnQAjESiP6)>irb9Q!V)6ySgoz0%P_uO;O z{qA?peaym@l~sXYAfTy=fE$lZMHL34tZX!!tKy;6GFVm=ED96_15H&kDM8fd?R07a(*u3PVFtjsmKw zbPtstB;n7&YCefv6i`9BN)lBh@^l5R2(PX~hp2<&h}DPXli1RUWsj}_e5`;@Z&1L^ zZvi>{*1*N@J3&J)t)OzP6-FT_mmdX;A$Vg+j3ZG@y74H+OhDnCNV+1@Df$5PU(n+( zRGcL!DA7Q@7rfBL4=VBL>PpGHMuvFd{PRvGrcsz-T54ZB9G*O7}Jt%MPl;~!@vs4NQe zsf?u?j{?KQCa%_Hlszp_{fUoUf9e~Al2QhdMdW?4c=M`A$dJ2zlrhz0D=Xs`Q5BK%F=q{Vpr^7nZlcf6eH6=#<-%CRkYBLw zeyhGdA*-WiJltl;gFeh(m>t7$4f&-n2P<>t8uE}YA4@f6G~QO2kh4Rp4SAS**O;NC zjICfU40*&yiy~P&ZXwI)!xPMK2TPxy(#z|| zFnCD#{VsGnX4F_=hmmPojyIlD7@6V95YF-f80x%-A&>!>{{r$^D)uGRP|r8xkBjmH ze}PuIMwCx45MIoh5#Y8>^gIwWXmm!XJ-rI;MhbpUzlxczfCTW8PX(n866GaK$PsqB zPhY+zlyRR)ET^DUp_FB+e*nu(Y7pghn2d6Qa4UXDk4*E_sg4K;3Dt9{{_h$@_BPk^ zsJ?bbrkF zpxLLeKW-Ut@X&fu@XL?vcO(c^10OaFfYB&3yKO@#T9}lW*k-&XZYE{2(MrfjsNRee zVUW2T=>J<8pcu>0xM-1I0}qT(tj!dnj)TD$K-f)Q1Wc zXhZeEl*Qy$vww47*X<39s+Ur*M=@+#2w8xA^qnT=n{qGB9qCR7E@X!3AGRk0+XE$Y z3AW2#jM1QsoC;cw2E@G!-!vI79V$8r4+%1-N3q8{0qlN~mBe?jn~50UJDm2!xs_sB z-Sd3XeOR`c+b4i#55jf|aJ+Maxc2?atRKfyz*uF2DLPtdU}Eamu-yX$1(=5EpD8WF zlmJ76O=Nv8v4y zX%;7gW)H-6V(HtbO<}e_%f81lOSCm+A)iWCSbP!b4uW)lKDr?@O#dwD8J2V?=6urZ z+a1_Hy<&>(-)v*p^t~8VyA#(5@wa7CojAO0ns{#OMlmnv89oc{2F?D%*%V}Z zSR4+`Vtqk|-7Ez0xvfn+a8D3T2%=gL8~&lw-I5_G*tfPqCp)>MT>|%zUr6u$Ft|p=GS;Vm4uc+fP={65k>KGerOh#l(Gw;K=-Z3s`V=^LRif%7s+DVsS10~X{jqAkFrd?w9 z&W-$KMeBJQF2WLQr=7I+$a?Y7#dhX5$oyvMLO}!4zUalUgePjb`4F)nY)TPx0AKFFKaU3eT!Mbpd&#RKX4P$+4|q7tt}(O6Qp#1aXs zK4Quhv3R$O65VoeAa^cF{w|_#!|?%}M_c ifLz-`0D1OGl)|qAT|DUasbHCQUJkrp1G;hFc>V)s3Acj) literal 0 HcmV?d00001 diff --git a/input/kinetics/families/Surface_Addition_Single_vdW/template.eps b/input/kinetics/families/Surface_Addition_Single_vdW/template.eps new file mode 100644 index 0000000000..d04cc48ac3 --- /dev/null +++ b/input/kinetics/families/Surface_Addition_Single_vdW/template.eps @@ -0,0 +1,648 @@ +%!PS-Adobe-2.0 EPSF-1.2 +%%Creator: ChemDraw 17.1.0.105 +%%Title: template.eps +%%CreationDate: 12/6/2019 11:23 AM +%%DocumentSuppliedProcSets: chemdict30 24 13 +%%DocumentFonts: Helvetica Helvetica Times-Roman +%%BoundingBox: 121 347 447 398 +%%DocumentProcessColors: Cyan Magenta Yellow Black +%%EndComments +%%BeginProcSet: chemdict30 24 13 +% ChemDraw Laser Prep +% © 1985-2018 PerkinElmer Informatics, Inc. All rights reserved. +userdict/chemdict30 210 dict put +chemdict30 begin/version 24 def/sv 13 def +/b{bind def}bind def/L{load def}b/R{null def}b/d/def L/a/add L/al/aload L +/as/astore L/at/atan L/cp/closepath L/cv/curveto L/cw/currentlinewidth L +/cpt/currentpoint L/dv/div L/D/dup L/e/exch L/F/false L/f/fill L/fa/forall L +/g/get L/gi/getinterval L/gr/grestore L/gs/gsave L/ie/ifelse L/ix/index L +/l/lineto L/mt/matrix L/M/moveto L/m/mul L/n/neg L/np/newpath L/pb/pathbbox L +/P/pop L/r/roll L/rl/rlineto L/rm/rmoveto L/ro/rotate L/rp/repeat L +/ru/round L/sc/scale L/sl/setlinewidth L/sm/setmatrix L/st/stroke L +/sp/strokepath L/sq/sqrt L/s/sub L/T/true L/tr/transform L/xl/translate L +/xc/exec L/A R/N R/St R/X R/Y R/aL R/bL R/bS R/bd R/bs R/cX R/cY R/ch R/co R +/fB R/fI R/fS R/fZ R/fl R/ft R/iX R/iY R/idx R/lh R/llx R/lly R/lp R/nH R +/nSq R/newdict R/ps R/rad R/rev R/sL R/sba R/sbl R/sbs R/sn R/spa R/tB R +/typ R/urx R/ury R/w R/wF R/xX R/xY R/rBg R/gBg R/bBg R/gry R/rDst R/gDst R +/bDst R/cpd R/Aeq R/Ath R/Aos R/Ach R/ed R/sf 20 d/cW 20 d/lW 20 d/bW 75 d +/wF 1.5 d/aF 11.875 d/aR 0.263 d/aA 50 d/hS 54 d/pA 32 d/sh F d/S{sf m}b +/dL{[hS] 0 setdash}b/o{1 ix}b/rot{3 -1 r}b/x{e d}b/CMT mt d/TM mt d +/SM{CMT sm}b/XY{X D m Y D m a sq}b/s1 1 string d/fp{T charpath flattenpath}b +/p{tr ru 0.25 a e ru 0.25 a e itransform}b/Wd{65536. dv}b +/C{Wd rot Wd rot Wd rot setrgbcolor}b +/setcmykcolor where{P/sk/setcmykcolor L}{/sk{4 1 r 3{3 ix a D 0 lt{P 0}if D 1\ + gt{P 1}if 1 e s 3 1 r}rp setrgbcolor P}b}ie/sg{D currenthsbcolor P rot seths\ +bcolor currenthsbcolor e P e P o s D m .001 gt{setgray}{P}ie}b +/sBg{65535 dv/bBg x 65535 dv/gBg x 65535 dv/rBg +x}b +/sRmp{currentrgbcolor bBg e s/bDst x gBg e s/gDst x rBg e s/rDst x}b +/dD{np 2 1 r 4 2 r xl 2 dv D sc -1 0 M 0 -1 l 1 0 l 0 1 l cp SM 0 ne{f}{lW 0.\ +8 m sl st}ie}b +/dM{gs np 3 1 r xl D sc 0 4 M 0 -8 rl 3.5 2 rm -7 4 rl 0 -4 rm 7 4 rl SM st g\ +r}b/dQ{gs np 0 360 arc 0.5 sg f gr}b +/dR{lW 0.8 m sl 2 ix s/Y x 2 ix s/X x xl Rr SM st}b +/dT{fp pb 3 1 r s 3 2 r s 2 1 r rm f}b/N 0 d/db{array/bs x/N 0 d}b +/B{bs N rot put/N N 1 a d}b +/SpA{gs np o o xl rot s e rot s o 0 ne o 0 ne or{at ro}{P P}ie +aR aL m n D aL a 0 M 0 o n aA n aA arc cp f gr}b +/SpH{gs np o o xl rot s e rot s o 0 ne o 0 ne or{at ro}{P P}ie +0 cw 2 dv xl +aR aL m n D aL a 0 M 0 o n aA n 0 arc cp f gr}b/Sp{/St x 0.316/aR x gs +aF lW m 0.8 m St 4 and 0 ne{bW m lW dv bW sl}if/aL x +St 8 and 0 ne{8 ix 8 ix 3 ix 3 ix SpA}if +St 16 and 0 ne{2 ix 6 m 1 a D ix e D ix e D ix e D ix e P SpA}if +St 32 and 0 ne{8 ix 8 ix 3 ix 3 ix SpH}if +St 64 and 0 ne{2 ix 6 m 1 a D ix e D ix e D ix e D ix e P SpH}if +St 2 and 0 ne{St 4 and 0 ne{[hS bW m lW dv] 0 setdash}{dL}ie}if +np M{cv}rp St 128 and 0 ne{f}{st}ie gr}b/Ha{gs np 3 1 r +xl D sc -.7 1.4 M 0.7 1.4 l -.7 2.4 M 0.7 2.4 l SM st gr}b +/OP{3 ix 3 ix xl 3 -1 r s 3 1 r +e s o o at ro D m e D m a sq}b +/OB{/bS x OP D bS dv D lW 2 m lt{P lW 2 m}if/bd x}b +/DA{np 0 0 M aL 0 aR aL m 180 aA s 180 aA a arc cp f}b +/OA{np 0 cw -2 dv M aL 0 aR aL m 180 aA s +180 arc 0 cw -2 dv rl cp f}b +/Ast{SM cw 0.8 m sl st}b/SA{aF m lW m/aL x 0.263/aR x aL 1 aR s m np 0 M + rad 0 l gs Ast gr}b +/CA{aF lW m 0.8 m/aL x 0.316/aR x aL 1 aR s m 2 dv rad D m o D m s D 0 le{P +P P}{sq at 2 +m np rad 0 rad 180 6 -1 r s 180 6 -1 r s arc gs Ast gr cpt +e at ro}ie}b/AA{np rad 0 rad 180 180 6 -1 r a arc gs SM st gr}b +/RA{lW m/w x np rad w M w .7 dv w l rad w n M w .7 dv w n l w + .35 dv w 2 m M 0 0 +l w .35 dv w -2 m l st}b +/HA{lW m/w x np 0 0 M w 2 m D l w 2 m w l rad w l rad w n l w 2 m +w n l w 2 m D n l cp st}b +/Ar1{gs 5 1 r OP/rad x{{2.25 SA DA}{1.5 SA DA}{1 SA DA}{lW 4 m sl 4.5 SA DA} +{lW 4 m sl 3 SA DA}{lW 4 m sl 2 SA +DA}{270 CA DA}{180 CA DA}{120 CA DA}{90 CA DA}{2.5 RA}{2.5 +HA}{1 -1 sc 270 CA DA}{1 -1 sc 180 CA DA}{1 -1 sc 120 CA DA}{1 -1 sc 90 CA +DA}{5 RA}{5 HA}{dL 2.25 SA DA}{dL 1.5 SA DA}{dL 1 SA DA}{2.25 SA OA}{1.5 SA +OA}{1 SA OA}{1 -1 sc 2.25 SA OA}{1 -1 sc 1.5 SA OA} +{1 -1 sc 1 SA OA}{270 CA OA}{180 CA OA}{120 CA OA}{90 CA OA}{1 -1 sc 270 CA +OA}{1 -1 sc 180 CA OA}{1 -1 sc 120 CA OA}{1 -1 sc 90 CA OA}{1 -1 sc 270 +AA}{1 -1 sc 180 AA}{1 -1 sc 120 AA}{1 -1 sc 90 AA}}e g xc +gr}b/ac{arcto 4{P}rp}b/rO{4 cw m}b/Cr{0 0 1 0 360 arc}b/Ac{XY D sc Cr SM}b +/OrA{Y X at ro XY D rev{neg}if sc}b/Ov{OrA 1 0.4 sc Cr SM}b +/Asc{OrA 1 27 dv D sc}b/LB{9 -6 M +21 -10 27 -8 27 0 cv +27 8 21 10 9 6 cv +-3 2 -3 -2 9 -6 cv +cp}b/DLB{0 0 M +0 0 -9.51 9.65 -9.51 18.02 cv +-9.51 23.22 -6.75 27 0 27 cv +6.75 27 9.51 23.22 9.51 18.02 cv +9.51 9.65 0 0 0 0 cv +cp}b/ZLB{LB}b +/dt{gs np M SM cpt np rot 4.5 dv 0 360 arc f gr}b +/whf{gs 1 setgray f gr SM st}b/blf{gs f gr SM st}b/Rr{0 rO M +0 Y X Y rO ac +X Y X 0 rO ac +X 0 0 0 rO ac +0 0 0 Y rO ac +cp}b/Rc{0 0 M +0 Y l +X Y l +X 0 l +cp +}b/grf{gs 0.5 sg f gr SM st}b/gG{D 32 dv D m 1 e s/gry x +currentrgbcolor bDst gry m a 3 1 r gDst gry m a 3 1 r rDst gry m a 3 1 r +setrgbcolor}b/gS{dtransform CMT idtransform +m D 0 lt{n}if sq n D +CMT dtransform idtransform +e 2 m e +xl +7 m 32 a 256 dv D sc}b/gLB{sh{sRmp +32 -0.5 0.5{gs +gG +13.5 0 xl +D 32 s 64 dv 13.5 m D 7 m 24 dv +gS +-13.5 0 xl +LB f +gr}for +LB SM st}{LB grf}ie}b/gOv{sh{sRmp +32 -0.5 0.5{gs +gG +D 32 s 64 dv 0.65 m D +gS +Cr f +gr}for +Cr SM st}{Cr grf}ie}b/gAc{sh{sRmp +32 -0.5 0.5{gs +gG +D 32 s 64 dv D +gS +Cr f +gr}for +Cr SM st}{Cr grf}ie}b +/gDLB{sh{sRmp +32 -0.5 0.5{gs +gG +0 13.5 xl +D 32 s 64 dv 13.5 m D 7 m 24 dv e +gS +0 -13.5 xl +DLB f +gr}for +DLB SM st}{DLB grf}ie}b/gRr{sh{sRmp +32 -0.5 0.5{gs +gG +X 2 dv Y 2 dv xl +D 32 s 64 dv X Y lt{X}{Y}ie m 0.25 m D +gS +X -2 dv Y -2 dv xl +Rr f +gr}for +Rr SM st}{Rr grf}ie}b/gRc{sh{sRmp +32 -0.5 0.5{gs +gG +X 2 dv Y 2 dv xl +D 32 s 64 dv X Y lt{X}{Y}ie m 0.25 m D +gS +X -2 dv Y -2 dv xl +Rc f +gr}for +Rc SM st}{Rc grf}ie}b/gZLB{gLB}b/Ath{Y X at ro XY 2 dv/rad x gs D SA DA gr + rad 2 m 0 xl 180 ro SA DA}b/Aeq{Y X at ro XY/rad x +rev{1 -1 sc}if +gs +0 lW 2 m xl +D SA OA +gr +rad 0 xl +180 ro +0 lW 2 m xl +SA OA}b/Aos{X Y M SM cpt xl XY e dv lW 1.667 m o o lt{e}if P D sc}b/Ach{5 Aos +gs/Helvetica findfont[1 0 0 -1 0 0]makefont 5.5 scalefont setfont +D stringwidth P 2 dv D 1 a/rad x +n 0 M show gr +rad 2 s -5 M +rad n -5 rad n 1 2 ac +rad n 1 rad 1 2 ac +rad 1 rad -5 2 ac +rad -5 rad n -5 2 ac +cp Ast}b/Ar{D 39 lt{Ar1} +{gs 5 1 r o o xl 3 -1 r e s 3 1 r s e +o 0 lt o 0 lt ne/rev x +D 0 lt{1 -1 sc neg}if/Y x D 0 lt{-1 1 sc neg} +if/X x np{{Y 16 div D 2 S lt{P 2 S}if/lp x +lp 0 M 0 0 l 0 Y l lp Y l +X lp s 0 M X 0 l X Y l X lp s Y l SM st}{Y 16 div D 2 S lt{P 2 S}if/lp x +lp 0 M +0 0 0 Y lp ac +0 Y 2 dv lp neg o lp ac +0 Y 2 dv 0 Y lp ac +0 Y lp Y lp ac +X lp s 0 M +X 0 X Y lp ac +X Y 2 dv X lp a o lp ac +X Y 2 dv X Y lp ac +X Y X lp s Y lp ac SM st}{Y D 2 dv Y 180 pA s 180 pA a arc st +np X Y s Y 2 dv +Y pA D neg arcn st}{Rc SM st}{X lW 2 dv a lW -2 dv M +rO D rl +X lW 2 dv a rO a Y lW 2 dv a rO a l +rO lW -2 dv a Y lW 2 dv a rO a l +lW -2 dv Y lW 2 dv a l +0 Y l X Y l X 0 l cp f +0 0 M +0 Y l +X Y l +X 0 l cp +SM st}{Rr SM st}{rO Y M rO rO xl +0 Y X Y rO ac +X Y X 0 rO ac +X 0 0 0 rO ac +rO neg D xl X Y 0 Y rO ac +cp f +Rr st}{Ac st}{OrA gAc}{Ov st}{OrA 1 .4 sc gOv}{Asc LB whf}{Asc gLB} +{Asc gs gLB gr +-1 -1 sc LB whf}{Asc gs gLB gr +-0.4 -0.4 sc LB whf}{Asc LB gs whf gr +np -0.4 -0.4 sc gLB}{Asc DLB -1 -1 sc DLB gs whf gr +np 90 ro gs gDLB gr -1 -1 sc gDLB}{Asc gs -1 -1 sc ZLB whf gr +gs 3.6 12 sc gOv gr +ZLB whf}{Asc gs -1 -1 sc gZLB gr +gs 3.6 12 sc Cr whf gr +gZLB}{0 0 M X Y l SM st}{bW sl 0 0 M X Y l SM st} +{dL 0 0 M X Y l SM st}{OrA 1 16 dv D sc +0 -1 M +0 0 1 0 1 ac +8 0 8 1 1 ac +8 0 16 0 1 ac +16 0 16 -1 1 ac +SM st}{XY D 0 0 dt X Y dt}{XY 2 dv X Y dt}{XY D X Y dt 0 0 M SM cpt xl +2 dv D sc +1 0 M -1 0 l +0 1 M 0 -1 l +Ast}{XY D X Y dt 0 0 M SM cpt xl +2 dv D sc +1 0 M -1 0 l +Ast}{4.5 Aos +1 0 M -1 0 l +0 1 M 0 -1 l +2 0 M 0 0 2 0 360 arc +Ast}{4.5 Aos +1 0 M -1 0 l +2 0 M 0 0 2 0 360 arc +Ast}{2.25 Ath}{1.5 Ath}{1 Ath}{2.25 Aeq}{1.5 Aeq}{1 Aeq}{OrA 1 16 dv D sc +0 -1 M 0 0 l 16 0 l 16 -1 l SM st}{5 Aos +1 -1 M -1 -1 l +0 2 M 0 -2 l +Ast}{5 Aos +1 -1 M -1 -1 l +1 1 M -1 1 l +0 2 M 0 -2 l +Ast}{4.5 Aos +1 0 M -1 0 l +0 1 M 0 -1 l +Ast}{4.5 Aos +1 0 M -1 0 l +Ast}{gRc}{gRr}{Rc blf}{Rr blf}{Ac blf}{Ov blf}{Asc DLB -1 -1 sc DLB gs whf gr +np 90 ro DLB -1 -1 sc DLB blf}{Asc gs -1 -1 sc ZLB blf gr +gs 3.6 12 sc Cr whf gr +ZLB blf}{Asc gs -1 -1 sc ZLB whf gr +gs 3.6 12 sc Cr blf gr +ZLB whf}{Asc LB gs whf gr +np -0.4 -0.4 sc LB blf}{Asc LB gs f gr gs SM st gr +np -0.4 -0.4 sc LB whf}{Asc LB blf}{Asc LB gs f gr gs SM st gr +np -1 -1 sc LB whf}{Ac whf}{OrA gAc}{Ac blf}{Ov whf} +{OrA 1 .4 sc gOv}{Ov blf}{(Rac)Ach}{(Abs)Ach}{(Rel)Ach} +}e 39 s g xc gr}ie}b/DS{np M l st}b +/DD{gs dL DS gr}b/DB{gs 12 OB bW sl np 0 0 M 0 l st gr}b/ap{e 3 ix a +e 2 ix a}b/PT{D 2 4 gi al P OP D 1 sc +o length 6 gt{P 6 g}{e P 8 dv}ie +D lW 2 m lt{P lW 2 m}if +0 e +0 0 +3 -1 r s 3 1 r e s e +0 0 M 1 0 l +0 0 ap M 1 0 ap l +e n e n +0 0 ap M 1 0 ap l +P P}b/DT{gs np PT SM st gr}b +/NH{lW s D hS dv ru +cvi D 0 eq{P 1}if/nH x +D hS nH m s +D 0 lt{P .1 s nH dv}{nH 2 a dv D 0 xl 2 m s nH dv}ie}b +/Bd{D type/arraytype ne{bs e g}if{{P}{{{DS}{DD}{gs 12 OB np +bW 2 dv/bd x +lW 2 dv e D NH e{D bd M bd n l}for +st gr}{gs 12 OB np +lW 2 dv 0 xl NH 1 sc +bW 2 dv wF m nH 1 a dv/bd x +0 1 nH +{D 1 a bd m o o M n l}for SM st gr}{P}{DB}{gs 12 OB +np 0 lW 2 dv o o n M l bW 2 dv +wF m o o l n l +cp f gr}{P}{gs 12 OB/bL x +bW 2 dv D lW lt{P lW}if/bd x np 0 0 M +bL bd 4 m dv ru 2 o o lt{e}if P cvi/nSq x +bL nSq 2 m dv D sc +nSq{.135 .667 .865 .667 1 0 rcurveto +.135 -.667 .865 -.667 1 0 rcurveto}rp SM st gr}{gs 12 OB +np 0 lW 2 dv o o n M l bW 2 dv +wF m o o l n l +cp SM lW 0.8 m sl st gr}{P}{4 2 r gs OP/rad x 1 SA DA gr}{P} +}o 1 g 1 s g e 2 4 gi al P +5 -1 r xc}{al P 8 ix 1 eq{DD}{DS}ie 5 -1 r 2 eq{DB}{DS}ie P}{DT}}o 0 g g xc}b +/ed{gs cpt np cw 2 dv 0 360 arc f gr}b +/SPe{gs 0 e xl 1 1 S dv D n sc CMT currentmatrix P lW sl 4.0 setmiterlimit +np}b/ws{Wd 0 32 4 -1 roll widthshow}b/blank/Times-Roman findfont/CharStrings +g/space g d/mv 256 array d/NUL/SOH/STX/ETX/EOT/ENQ/ACK/BEL/BS/HT/LF/VT +/FF/CR/SO/SI +/DLE/DC1/DC2/DC3/DC4/NAK/SYN/ETB/CAN/EM/SUB/ESC/FS/GS/RS/US +mv 0 32 gi as P +mv 32/Times-Roman findfont/Encoding get +32 96 gi putinterval +mv 39/quotesingle put +mv 96/grave put/unknown/unknown/quotesinglbase/florin/quotedblbase/ellipsis +/dagger/daggerdbl +/circumflex/perthousand/Scaron/guilsinglleft/OE/unknown/unknown/unknown +/unknown/quoteleft/quoteright/quotedblleft/quotedblright/bullet/endash +/emdash +/tilde/trademark/scaron/guilsinglright/oe/unknown/unknown/Ydieresis +/blank/exclamdown/cent/sterling/currency/yen/brokenbar/section +/dieresis/copyright/ordfeminine/guillemotleft/logicalnot/hyphen/registered +/macron +/degree/plusminus/twosuperior/threesuperior/acute/mu/paragraph +/periodcentered +/cedilla/onesuperior/ordmasculine/guillemotright/onequarter/onehalf +/threequarters/questiondown +/Agrave/Aacute/Acircumflex/Atilde/Adieresis/Aring/AE/Ccedilla +/Egrave/Eacute/Ecircumflex/Edieresis/Igrave/Iacute/Icircumflex/Idieresis +/Eth/Ntilde/Ograve/Oacute/Ocircumflex/Otilde/Odieresis/multiply +/Oslash/Ugrave/Uacute/Ucircumflex/Udieresis/Yacute/Thorn/germandbls +/agrave/aacute/acircumflex/atilde/adieresis/aring/ae/ccedilla +/egrave/eacute/ecircumflex/edieresis/igrave/iacute/icircumflex/idieresis +/eth/ntilde/ograve/oacute/ocircumflex/otilde/odieresis/divide +/oslash/ugrave/uacute/ucircumflex/udieresis/yacute/thorn/ydieresis +mv 128 128 gi as P/fSt 50 string d(ChemDraw)fSt copy P/fD{D/Symbol eq{ +findfont[1 0 0 -1 0 0]makefont}{D {findfont}stopped{/Helvetica findfont}if +D length dict/newdict x{ +1 index/FID ne{1 index/FontMatrix eq{[1 0 0 -1 0 0]matrix concatmatrix}if +newdict 3 1 r put}{P P}ie}forall +newdict/Encoding mv put +fSt 8 fSt length 8 sub gi cvs length 8 add +fSt 0 rot gi cvn newdict definefont}ie}b/ts{gs xl ro 0 0 M}b +/nl{0 e xl 0 0 M}b/tx{ft e g e sf m rot D 96 and 0 ne{ +64 and 0 ne{-0.5}{0.25}ie e 0.75 m}{P 0 e}ie +D 4 -1 r e scalefont setfont m cpt P e M}b +end +%%EndProcSet + +%%EndProlog +chemdict30 begin +/cW 40 def +/bW 80 def +/lW 20 def +/hS 54 def +/sh true def +745 SPe[ +/Helvetica +fD +/Helvetica +fD +/Times-Roman +fD]/ft x +2420 6940 M +8940 6940 l +8940 7960 l +2420 7960 l +cp +clip +np +65535 65535 65535 sBg +0 3719 7561 ts +0 0 0 C +0 12 0 tx +0 0 0 C +(+)show +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +20 D sl/lW x +5671 7447 M +4965 7447 l +st +5109 7507 M +5815 7507 l +st +gs +20 sl +5845 7457 +5845 7457 5845 7457 5670 7457 5845 7457 5845 7457 5645 7395 5670 7424 5670 +7457 5845 7457 5645 7395 5645 7395 4 5845 7457 129 Sp +gr +gs +20 sl +4935 7497 +4935 7497 4935 7497 5135 7559 4935 7497 4935 7497 5110 7509 5135 7559 5135 +7559 4935 7497 5110 7497 5110 7497 4 4935 7497 129 Sp +gr +gr +0 4288 7873 ts +65535 32896 0 C +64 10 0 tx +(5)show +0 10 0 tx +(X)show +gr +0 4276 7272 ts +65535 0 65535 C +64 10 0 tx +(4)show +0 10 0 tx +(R)show +gr +0 6273 7272 ts +0 0 65535 C +64 10 0 tx +(2)show +0 10 0 tx +(R)show +gr +0 6285 7872 ts +65535 0 0 C +64 10 0 tx +(1)show +0 10 0 tx +(X)show +gr +0 2479 7228 ts +0 0 65535 C +64 10 0 tx +(2)show +0 10 0 tx +(R)show +gr +0 2728 7917 ts +65535 0 0 C +64 10 0 tx +(1)show +0 10 0 tx +(X)show +gr +0 3081 7229 ts +0 32896 0 C +64 10 1 tx +(3)show +0 10 1 tx +(R)show +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +6420 7312 M +6440 7312 l +6443 7648 l +6423 7648 l +cp +f +gr +0 8116 7542 ts +0 0 0 C +0 12 0 tx +0 0 0 C +(+)show +gr +0 7473 7273 ts +65535 0 65535 C +64 10 0 tx +(4)show +0 10 0 tx +(R)show +gr +0 8668 7873 ts +65535 32896 0 C +64 10 0 tx +(5)show +0 10 0 tx +(X)show +gr +0 6874 7274 ts +0 32896 0 C +64 10 1 tx +(3)show +0 10 1 tx +(R)show +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +3048 7105 M +3048 7125 l +2742 7124 l +2743 7104 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +3048 7177 M +3048 7197 l +2742 7196 l +2742 7176 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +2867 7257 M +2887 7257 l +2887 7305 l +2867 7305 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 +0 0 C +np +2867 7354 M +2887 7354 l +2887 7402 l +2867 7402 l +cp +f +gr +gs +20 +D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +2867 7450 M +2887 7450 l +2887 +7499 l +2867 7499 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +2867 7547 M +2887 7547 l +2887 7595 l +2867 7595 l +cp +f +gr +gs +20 D sl/lW x +40 +/cW x +80 /bW x +54 /hS x +0 0 0 C +np +2867 7644 M +2887 7644 l +2887 7692 l +2867 +7692 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +4423 +7312 M +4443 7312 l +4447 7651 l +4427 7651 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +6841 7185 M +6841 7205 l +6536 7205 l +6536 7185 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +7435 7185 M +7435 7205 l +7137 7206 l +7137 7186 l +cp +f +gr +gr +end +%%Trailer +showpage diff --git a/input/kinetics/families/Surface_Addition_Single_vdW/training/dictionary.txt b/input/kinetics/families/Surface_Addition_Single_vdW/training/dictionary.txt new file mode 100644 index 0000000000..6803061dd7 --- /dev/null +++ b/input/kinetics/families/Surface_Addition_Single_vdW/training/dictionary.txt @@ -0,0 +1,93 @@ +H* +1 *5 X u0 p0 c0 {2,S} +2 *4 H u0 p0 c0 {1,S} + +CO2* +1 O u0 p2 c0 {3,D} +2 *2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,D} {2,D} +4 *1 X u0 p0 c0 + +Cu5 +1 *5 X u0 p0 c0 + +HCOO* +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} + +CH3O2* +1 *4 O u0 p2 c0 {3,S} {6,S} +2 *2 O u0 p2 c0 {3,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {2,S} + +CH2O* +1 *2 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 + +OH* +1 *4 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,S} + +CH3O* +1 *2 O u0 p2 c0 {2,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} + +COOH* +1 *3 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 *4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} + +CO2_2* +1 O u0 p2 c0 {3,D} +2 *3 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 *1 X u0 p0 c0 + +CH2O_2* +1 *3 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 + +CH2OH* +1 *3 O u0 p2 c0 {2,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 {2,S} + +HCOOH* +1 O u0 p2 c0 {3,S} {5,S} +2 *2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 + +CH3O2_2* +1 O u0 p2 c0 {3,S} {6,S} +2 *2 O u0 p2 c0 {3,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 *4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {2,S} \ No newline at end of file diff --git a/input/kinetics/families/Surface_Addition_Single_vdW/training/reactions.py b/input/kinetics/families/Surface_Addition_Single_vdW/training/reactions.py new file mode 100644 index 0000000000..f2c4eed9b1 --- /dev/null +++ b/input/kinetics/families/Surface_Addition_Single_vdW/training/reactions.py @@ -0,0 +1,124 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Addition_Single_vdW/training" +shortDesc = u"Reaction kinetics used to generate rate rules" +longDesc = u""" +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" + +# entry( +# index = 11, +# label = "COOH* + Cu5 <=> CO2_2* + H*", +# degeneracy = 2, +# kinetics = SurfaceArrhenius( +# A = (2.3626e13, 'm^2/(mol*s)'), +# n = 0., +# Ea = (28.3644741, 'kcal/mol'), +# Tmin = (298, 'K'), +# Tmax = (2000, 'K'), +# ), +# rank = 1, +# shortDesc = u"""Default""", +# longDesc = u""" +# Reaction 11 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2 +# and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d +# """ +# ) + +entry( + index = 17, + label = "CO2* + H* <=> HCOO* + Cu5", + degeneracy = 2, + kinetics = SurfaceArrhenius( + A = (3.658e13, 'm^2/(mol*s)'), + n = 0., + Ea = (20.0626768, 'kcal/mol'), + Tmin = (298, 'K'), + Tmax = (2000, 'K'), + ), + rank = 1, + shortDesc = u"""Default""", + longDesc = u""" +Reaction 17 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2 +and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d +""" +) + +entry( + index = 20, + label = "HCOOH* + H* <=> CH3O2_2* + Cu5", + degeneracy = 1, + kinetics = SurfaceArrhenius( + A = (6.244e14, 'm^2/(mol*s)'), + n = 0., + Ea = (23.9829699, 'kcal/mol'), + Tmin = (298, 'K'), + Tmax = (2000, 'K'), + ), + rank = 1, + shortDesc = u"""Default""", + longDesc = u""" +Reaction 20 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2 +and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d +""" +) + +# throws a quantity error if left in +# entry( +# index = 23, +# label = "CH3O2* + Cu5 <=> CH2O* + OH*", +# degeneracy = 1, +# kinetics = SurfaceArrhenius( +# A = (1.001e13, 'm^2/(mol*s)'), +# n = 0., +# Ea = (17.0648055, 'kcal/mol'), +# Tmin = (298, 'K'), +# Tmax = (2000, 'K'), +# ), +# rank = 1, +# shortDesc = u"""Default""", +# longDesc = u""" +# Reaction 23 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2 +# and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d +# """ +# ) + +entry( + index = 24, + label = "CH2O* + H* <=> CH3O* + Cu5", + degeneracy = 1, + kinetics = SurfaceArrhenius( + A = (1.815e13, 'm^2/(mol*s)'), + n = 0., + Ea = (5.53453152, 'kcal/mol'), + Tmin = (298, 'K'), + Tmax = (2000, 'K'), + ), + rank = 1, + shortDesc = u"""Default""", + longDesc = u""" +Reaction 24 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2 +and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d +""" +) + +# entry( +# index = 31, +# label = "CH2O_2* + H* <=> CH2OH* + Cu5", +# degeneracy = 1, +# kinetics = SurfaceArrhenius( +# A = (9.518e14, 'm^2/(mol*s)'), +# n = 0., +# Ea = (18.9096494, 'kcal/mol'), +# Tmin = (298, 'K'), +# Tmax = (2000, 'K'), +# ), +# rank = 1, +# shortDesc = u"""Default""", +# longDesc = u""" +# Reaction 31 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2 +# and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d +# """ +# ) \ No newline at end of file diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index e56eb7fc80..6745ad790e 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -84,6 +84,7 @@ 'Surface_EleyRideal_Addition_Multiple_Bond', 'Surface_Migration', 'Surface_Dissociation_Double_vdW', + 'Surface_Addition_Single_vdW', 'Surface_Dissociation_vdW', } From 939dd1ab6ae2c63f5616c66365c6689b4c148df2 Mon Sep 17 00:00:00 2001 From: Emily Mazeau Date: Fri, 6 Dec 2019 15:48:06 -0500 Subject: [PATCH 06/28] Adding in Surface Abstraction vdW family This is for a vdW species splitting, adsorbing to the surface, and transferring a functional group to a double, triple, or quadruple bonded surface species. This was taken from "Mechanism of Methanol Synthesis on Cu through CO2 and CO Hydrogenation" by Grabow and Mavrikakis doi:10.1021/cs200055d --- families/images/Surface_Abstraction_vdW.png | Bin 0 -> 11084 bytes .../Surface_Abstraction_vdW/groups.py | 125 ++++ .../families/Surface_Abstraction_vdW/rules.py | 46 ++ .../Surface_Abstraction_vdW/template.cdx | Bin 0 -> 4082 bytes .../Surface_Abstraction_vdW/template.eps | 650 ++++++++++++++++++ .../training/dictionary.txt | 62 ++ .../training/reactions.py | 85 +++ input/kinetics/families/recommended.py | 1 + 8 files changed, 969 insertions(+) create mode 100644 families/images/Surface_Abstraction_vdW.png create mode 100644 input/kinetics/families/Surface_Abstraction_vdW/groups.py create mode 100644 input/kinetics/families/Surface_Abstraction_vdW/rules.py create mode 100644 input/kinetics/families/Surface_Abstraction_vdW/template.cdx create mode 100644 input/kinetics/families/Surface_Abstraction_vdW/template.eps create mode 100644 input/kinetics/families/Surface_Abstraction_vdW/training/dictionary.txt create mode 100644 input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py diff --git a/families/images/Surface_Abstraction_vdW.png b/families/images/Surface_Abstraction_vdW.png new file mode 100644 index 0000000000000000000000000000000000000000..94f02039277f68a56be1075eb6bc9a934a4ae77a GIT binary patch literal 11084 zcmcI~c|4SB-1kjXa!OHDlr|j6nzGZP4MT^JUD=Xl?CXqCI3-()B}+IJBF1j4Gm@>u zkQfZc5`)1Q+h8!yHPm^Z=ly)1_w)SmK3AW(uiLf!_TTUNUU&Fy-5Y!N9Nhy!(B4}& zHT5BgV-P%l+rJb1T$d>t2fsKRF2gQEY=5WAPQ+V*{?7Z_H#C`Bjq5JGAH3mmyJ_MH zL2T!?{(C;11nWS%yl%m+?Hc`KC%62;1IiW35OnsyEzQe!{Q71F@ZLvT5+LiTV^s1= z*a>M-$Z^=jEc8Sebn@wb&D}=eUt>hCKW+E$fjYgDi|1zhPe1s$$}_N+gb}}Y@=x1a zUR^cb@a!DW*uYNP&8yGKMelb9g33+~@BQ5iwtPOvVrZ*flD_G;<98=r;7s+uOSE(I zvY6j)6P#S|-_OwE<4}cvI{}yL1pn>SocLecX4rtp_dy~f_S4X&y6f0o`ZE8hvyq|U zg~Q*-F8F^b2=08SHY~~8pPD*i6rH9)U0y0S=}*!*Q~NJl=9&72FHZR^i%Dhtv6F;r z%IkQrQFH#$%(!S{W@vft`b8lv#J>V5KZkn5;5ywgGkntZf=DGSOLlX^_Y8Vqpkakh zqEUT)W$o=SvEgnSsKy0nEAf551rhA35*UWLsmUOxm3s$Pt@Y9r?HA^Yh@%_pM=-Ng zV~u1<-Sdz3O}x~{21$rWD2!9#gXorLQN<>P8=HoPCLITUtrYC!UKWbEsnenvk78PE zOe0d``lA`;#U`q=ZhmXVyPbKtTuuCGt4fV9$*5$VtQRX66H7KKf778Dqen(oW`2b& zb-yP@gqAg&;w2T07>NG(A<@j{au?>+@+=aDOIr<0IW#a8C)n9(VDvPi9@ErRW+es{ zMCcFZ?>c^bkXe(na|hQ91YKfY>pw+TNM2U*)R5GmfLcu3_X#5?UaqhU$2n8rLCLoaO@ce4xM z7rBnS)JvWLh5L1>87-cX)Z}M|izb^vT?($2Rv4I7&NB=7`t%ZEuNCuueY&!ewIGgf(--47JT(7+^ZweEa|x3 zxj7Fu6Xv6@oK_^>hCws=@p4o44O+)7sWma?9O0O0?;Jkr&CSrNny7k3oEX%;x8+b= z@d((eHsiq_zo@3Z*9~*&8*fKSos3$my!t5>MZS>S>fy5-{Bf0&)_<{OB9GxsvaH%B3LowJz(n`!kFF`yAt zzcSY1IKHFlfPiyFp{HL%Ll^hgHR_k;yq5%xwhFBD6QlAS!Dusdv$@8Hmux~AI5sF4 z`!MHc5ff`wufQMiG{Uz3T@6wPD!2bgtIw_NTMSB}5)+Nvf3Q&|#U<*mRnO51X9!#f zO~gAM<%BtY?h3??4-Q)0HP}YQ#GhB@K8g<^a}}?t4d-En*Rr~Fm0W}t)$D{gp}yyg1eB3il)IecS+4`M+DJNC-4UzD za+C(nf3)ir*4{6LV!AkcGI`Tm;6e!%ZqEo8j_1c~!oNaz6n$s2-Ba$W0Cv;O{Z!Q+COqU9Du;Wb1Jj0>*y+A};UXpj<3I9rGm+x=m zb_j< zGUpnl$zo%cRoEup_B-Sn-$fz^Vke9e4h@|eOrQp?u8eH7?;R1O3e&}~?#rQ=8Qy_; z+aG>H+^I7p8L5`cFiV35iHYJ#uO**NAkXi@QJtL^M<)jo}miI@eHFgk@p9Ix|D*MEc@D}rTAs1@*$aKi->+*cuJ2w}v%<0sa7XRQ7#-2O^W z;hr6e6Wma;9Va0mWo{)bpbX|^=29B4`PD5eD!HyA96pT>q(v2rR5!4rEfd9C?Rf`` z@`7+lyCdB#My{OYtDoQdC*ROKkX*L$GYZl8r~Z$)y%PoV1C`3 zhPEVdPlL=e6OLq>-xyQ3uQ4=L>zL_r55{2p`aOjfCCAkMfe&0JeQ*<4D57#*sxso% z6WYXFa+~ae;?E=A+0@I08d{?K!XOVd) zmK<6>cj;Qh#F&y==Ha2Ot}TsX@tuo`pNAdwWZpch1*MF6QP;-CAAW@V z1y3s#zJ9c1`gpoDl;CVYF7v83$`)u;EyT?>Dzv4{mCXpRp(`rFIh|_syJ*KX z8Z)g57Uw;to_W8R=w4i3rEV}#kp%CFchig~VhVE0lE_3W43%&r<8w}*LdV=~|9f#7 z3JMA)bqajd%YprwX`j*YhX4j-UAUYCT4_&Br1(H;`qDXmPc_wCZ* zszp$PbWTpqR3HCf9ME#*WH0+-&!P6g!4aA+XvzxKBO9~{Pi*nqh?7KX=irND48$d;#Q z;-aT0u=tB(OOD7L4p#oW1=tf01J>0=%Wha_;hauFkadmfpH?Je{Eq2Scj9?xvuRzG z3GQ0EXPW47KZi32JM;7Tf`feHqYGBp`q4!(S@m(1RBCQAlXfSju^4$mks* zsWJSk=vCFMj}H(*>?$CRIvVknPaT5UpAUBxc4t}kL0U`h)8*r0QL=FIQhgz>ds|+W zB+tpG@M)%Ul_2T)T({%u-)<;j?up68ACj=o=)^n*_VSouxk9;i9G9~@TY{i!??<&U zP7Bf6E{PJCHKi{c6|7p3iZ+sVKK~+r@`?-}JHztRJ_!9{%YsrfLq6`y4f=N33i3nY zKKd4Y-S~_Zt@g%@opk#EbaAHIMMTeb?~|sWpEqq=grA$wU05m)3V6oAld~SWAC){8 zlh_+@wBv2@-~z%p@lqVujjFHY0Xl_2Jmqa{;xEZtEhj6~N7mv##jmZ!NHH}z`EEg}a8GzxI!jZF##SnRUc>2B zN97)i3ZSy}Ibg@#botF8*~tg(A%5XU}t60w}N^Zq;=0sbe?@sU2f z0(Jvat1dpXGUIaY4?E4zW6cWB8H{qbRNYc}&LKI&E^8T~RJsz82V{DFmKxL}kp726 zeMUhzLB0&TF%@oZQeaOix9G&$lDOZb;J`j*b|d%-df;WmJMJ^pOMPQ;s$sLQTTgXN zufXrTXpR?X_Gf!7(Cn?J=gwR;k1&8HBpw|D0isV*cu~?$<~3{Q^r|9nN6~m&bM;Xl zf80598W~G^_z|!3Eys9z%4!{6dVw+?|Ae--mfF6HkXuFD3y!!BWdZjTk{iPAVgHhk zJJHHLwP`-b4o!jtYj`5F6CJw_4$kOSXZ~>eEX4`4uZ%T^TbV1M}OY!N#z+-20%3_^w*rb1STH8%#OG<<{wV2CFo|eMuuv z)Xk3FTr~72f_WxWZ>65->z5{Z_EJ>oEF; zful8)Zg#4GkNfJjg7Q>=+^pRK1-U#Dl6He*%LlRAQnfT!Kal6R9)VA! z!7)pxu{2{MpY<`+Yc?pI+3kY3W}P*2gdKuPT0lfm>}TmALntt^32*ew#3b)aXXir^ z)pT6tb}UQg9W0yS1jg-^z%p@gn6!AY63^v5>b_3N+~bNe^5K+%1+vusrYzeFWX#w# z*QrG9vmloSZJKM?i(mhBj2=1-j@54(^D?ifE1N-Cr-$?20jy*T+Y(=Dq{6q^wM2k+`X9GkT9s{0F|o_l7Po(lYy^5=BdjgAPhmub_U#| zMB<+tjP?Fy9kyT>E>_(|XaholCepUzDw~()7L)*oyE_?-5IYTs3!G4yNC7x)npe5( zTZ@-F%qk0^fsTQd#;mf`!|9US1nT#t;+qz#s+3J3Yjugm zTe49^&z7l%2JI*HJON_))u!(O;j*xkvDJ#1MD~QMVG8JGugcAZfWLoXH?>_~jAKD%4+D?>UJWWpjnDkI^Z!7%=CWtFz&If@@r+mx zPd?1`cT4mj|1IRLVWb3~%-me{jC^%Vm5LZ#rUT)oOLZ$$pua5X4BS6JNlHj4BZHUD zfyXqG8@$(@yO$Akku9!oS3D04Fh$|a+mEHrl@S;0M*yI8$yiOb-Vep3kv-M6hE>{h zdLyRbb;lAdo0ar7YepE&Eb|IW-mBH76_pcLL3M ze$|tBUNJTl2y$a%4UY$?+I}c_^l8W+5!Zwe1KgM3gz~hAs)Z z!fg;pHR{5iKfvBd2Mb^TDQSR>E38Pj_lXPsmqkEOPujNRK=A^6{LWbx9}~*IfX$Fk z)-vT4;q@5ix>zHXWP|W~5NOZhn3#wsrhdx4wGES^Em_O9+PhQ6L>fE(Y!ucwMa#>% z|Bd+WugEkFj2a5e2zL5~whl3`jSy{lG5irR)VM<=EGkA;qHbeBFH%p>^gV0$l)tw{ z70eUWR5id{zSu}6A7*YS05Ay=6fH{y=LD!0{R@=+kz1zN>TYE+IWsBVn9Gq6?grq? z*Kwm@4D{gCHt=elH@PSulN{~_$k7PW95E}q+4_sLjW=5ZlYi~F^JCoL_`-s!lW3V; z0|qdhD^{nb*6=zUK-UnIKm~AXu;QO+iAXG7KI!6 zI?XK`c?3caRoVFMaWJAC=|Xi9(ybFT{yFJb#n_VC#Ivri*Lvr9(j}QoRxWt!n*M?| zS&3Rnes>kVWubL|jRaHT;>H--TS#)ddm=bYTo#3lx|q@Sr}~Lz{Xu%6Ewa2L^9wA} z23R?P^#G;s^?$1(@nCc1z$j{ykINn4Mv6!CjQTmyPwI`qp9Ajzok?~3NVZ#AzV*0V zwgOlRcW^ikA#@UIaThlb3zG z0iTxw(I4dwxGHxYJp{EisQ(GMsckFe&7pAKBd^6XW>&W-YDeSxQn#MAemGxcaa4Qj z!N9ijxH+>R^i>n|v%K}qU%>xuxg&*m02V#DK&x&F zI23WMAB4oIDsTD7{VdbD9>ZvQA5?}FzEj%iRP`$>oa>}>fmTX1LPI^6;I$fYLR zA;#pSDxSWM=x<8awMo%wJCA}U5_UiRMs{~nZF9eH0Mt7kszwmVfawy`A?#3=$0`?m zJ6`0qXqF!qdvzFx2*(c&G`xNktMht``=P$=3kYSW3qZh8vV22wC#57BYOrN$tm_rP zxVE+dlx|~bc|WB!dcm*vXkNB0vrwYJJSg0{Ty@oV#57ev>gpNn7{k?4qqb0c)!UB@U@Qq|La4vXYW{UibbO>U+1QE-t@!`Ba{os|xMv+S0jl58M zrk@omFv84)CfP(&MDxheBzIi#XMhN_ikikTRV)e2bv@#FU`6{JgbzYPGNwr$heob2 zH-k2Mx@val&bT)`R3(I`547uoY?BPbeVn zr|8-U?HesdF^`S<3E7nCw#Mf)`2;4%eI;&Uw>Ci%NV-qAFK~PghQk3Ef~~G!SvhPY zTBoMo`1(+9w735JWcCb!hc&#Ne>)1^;17rA=gUSn$p)?RrU5+NT{+5~pjpmfd|31e zBra1pAgO`uvjh;krhz?znY94lCnAoI+7>14P8hZ29YtU_JFdSgv*Ll=D&{LQX8ggR zAKSt6feA;fK*Zs!&cnsL=4CgJ#el#aVjv*PH3oy zWru|E{4z0Cce@d94@Z66FJ`9Y2x=TwbMtp~-AY|Ri+&2D6N1$&R>H<_s5X zDYUB3>lld?A|b+m)n`40dODztVq!uMBTT<4J5G`Q1Wu+y46;si_Q&Ve|S;wk054F4oiLD zZz-1I89yuk++nX|@AN+41h9+;XDeN9P^*3ee{IVGHL+qp0;jK)oinO|63^)GuWwSin25K*!r^4bCgR6@srJGS zXlU&zd=X^I;dvP|K?C>?VozPI_4*_d%kr6Cc`~6_^hrpod{Fd4lziMLLO>5xt<@P2A z@?!NpY8DpAO?0H+QwFG_31iBW2j~6g{Ru~641E9#h<3r}Vj%74_u2J6JI`Vf;bFSs zvV#LPq~m`K3b-wWjg&olVTVJ_@b{QVH6V3bVya-)4*o1xX?jU{o7t_!$gT2u5koAQ zO~RkT)MxydmRe#OuCB4Ll>KAlic z6Dfc4`7ni!tBE2DM)@S$2(zo;P+LdFtit}IUaFQT(inf%lfKe0;7ln%@b&>sd1YmCa+L8i zXgNW;iVByerZE}tNElnumovvv24mn`j0tX9l;`ug#z(rW!tn9R(uGubg2wJ9zk$_= z0WUep^Ul;+Ry8(Fp&e+)Y6;6k~ClDj|#!|HoCGR8yh? zT_PbjjI^XuQqxFqVS}1d-Oeu=7VDd(X4VcBvA!EiRNkJ|4Q-aIOvH~NXEK+%TVatf zO3gaG+G>E}q>86F5%c*W=<&++G?sBqgj;Ck3Kus_q9t|MAoO2SJsu}tbAQgf)O0ak z?_ig}{ieJ7GfB8MzJHg+T9~FtVPsrPrM>fcLG-WYBi*gBve-gUClWnN6$dgn7`8>G zYsUayCtvD;3R0hTPv*DIGQB&a&yMi_bao4+cx+*oA{7HWE^N$GvIDx5@Dz?fFlU

=1d3XxlOpWDK#=^7nNm{F` z=Qkw<%vDRt=#`njrn6W=KiiR>BRvHRZHK1gFB!S zG6h4Y6jeu?`np-03`*m$QUVV@53lmyrSNBh&on+})Pu0E{(X6K?czd9Xjwms^y4oP zdW$Esx{6H>f_8(;%r!oMiA1FmOX~v+B04QhUq?5Adw6InUT?phb>?LHWvK!WXVcx| zO9M&*k6ViF(97`2gePYq5NQ&u{e=<4Zf%oZ*jte0kSDPnO)G!zfeU?b5^Dz;MK39j z@wv$Sr5aAk>@}K_VQy%+wBol(;Dp+ZTg2WSKYst)9yb4>69VQH>EFH&S}0mS7irlA zPRR16C=yL^d}IFmGC2D~`!IT8m{rx~4(e=Qsu}=Bt|Q*Hfbt|=O0;_B`-oR>CV!?C zRxxoW{_*BCsHUrR5Hyi9+IeVlGiC9S%3vD`5krEjCC+7X-ij0d|!E zDK;Pp^N_L7Vqj0MMdobi$xWgI4Oxl!60U}PdU&lI#-QTyviX@yM*uClh|{eJ<^FpXhJRx|uRcWL)~BNn!k1z@8Lo zQ873DMz5U1$h7W(dnaoZz`x!(7GdvGzZtl5JgEn@3mP&FhqF)wwfG}%VQP;QN@WIY z4Kk-bf1ct3zSBqFTFNGFWze?b*Gdmvj34*dc5X6eT&8hwQvw@+*a3JN7OD`C8LKZB z;%#uN9?3VbGh{<6S3zVDScql9zr6J5filzWu#LEIj1@Ko9X5G!A-T01FWq!?86^31 zI4GM8S#?3q8~6@qctzMGj@j6=$ek+E6H~EYDkB!P86K0YB{R;BRCH!k{fkK?+ze9) zct4}l4NJ_S(_b9MWY2@^jO|vy!v*&Ol``-H_cA#bx#MYQ4u-mR9=f~N|o zTDMzp%iFC}>vpdu{Xcj9_dZ?xAATXZE?lz@_q1T*axoxJ#OvB!FWY-wcFHy$cHkEz zCnKvQDJv%_bMcO>tnvjpWjPs1nG4D?GSHVJkN?XA7r3pXz5jnd!9DgLbui%+YX>(^ z<(rQBcAi(@-mbQet`1k=evq7!lApYigshyb#CdtSe26m$j28MeTF1`E&KbIF3%_qC iDJLa!;@WM4>yolka(f1Qn?b<~LAS2yYND@LKmHE@VgfS& literal 0 HcmV?d00001 diff --git a/input/kinetics/families/Surface_Abstraction_vdW/groups.py b/input/kinetics/families/Surface_Abstraction_vdW/groups.py new file mode 100644 index 0000000000..9fa8ccd969 --- /dev/null +++ b/input/kinetics/families/Surface_Abstraction_vdW/groups.py @@ -0,0 +1,125 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Abstraction_vdW/groups" +shortDesc = u"" +longDesc = u""" +A vdW species splitting, adsorbing to the surface, and transferring a functional group to a double, triple, or +quadruple bonded surface species. + + *2-*3 *4 *2 *4-*3 + : || ----> | | +~*1~ + ~*5~~ ~*1~ + ~*5~~ + +The rate, which should be in mol/m2/s, +will be given by k * (mol/m2) * (mol/m2) +so k should be in (m2/mol/s). + +""" + +template(reactants=["AdsorbateVdW","Adsorbate1"], products=["Adsorbate2","Adsorbate3"], ownReverse=False) + +reverse = "Surface_Reverse_Abstraction_vdW" # maybe needs a better name? + +reactantNum=2 +productNum=2 + +recipe(actions=[ + ['BREAK_BOND', '*2', 1, '*3'], + ['FORM_BOND', '*1', 1, '*2'], + ['CHANGE_BOND', '*4', -1, '*5'], + ['FORM_BOND', '*3', 1, '*4'], +]) + +entry( + index = 1, + label = "AdsorbateVdW", + group = +""" +1 *1 Xv ux px cx +2 *2 R ux px cx {3,S} +3 *3 R ux px cx {2,S} +""", + kinetics = None, +) + +entry( + index = 2, + label = "Adsorbate1", + group = +""" +1 *5 X ux px cx {2,[D,T,Q]} +2 *4 R!H ux px cx {1,[D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 3, + label = "O-R", + group = +""" +1 *1 Xv u0 p0 c0 +2 *2 O ux p2 cx {3,S} +3 *3 R ux px cx {2,S} +""", + kinetics = None, +) + +entry( + index = 4, + label = "C-R", + group = +""" +1 *1 Xv u0 p0 c0 +2 *2 C ux px cx {3,S} +3 *3 R ux px cx {2,S} +""", + kinetics = None, +) + +entry( + index = 5, + label = "O=*", + group = +""" +1 *5 X u0 p0 c0 {2,D} +2 *4 O u0 p2 c0 {1,D} +""", + kinetics = None, +) + +entry( + index = 6, + label = "C=*", + group = +""" +1 *5 X u0 p0 c0 {2,[D,T,Q]} +2 *4 C ux px cx {1,[D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 7, + label = "H-H", + group = +""" +1 *1 Xv u0 p0 c0 +2 *2 H u0 p0 c0 {3,S} +3 *3 R ux px cx {2,S} +""", + kinetics = None, +) + +tree( +""" +L1: AdsorbateVdW + L2: H-H + L2: O-R + L2: C-R +L1: Adsorbate1 + L2: O=* + L2: C=* +""" +) diff --git a/input/kinetics/families/Surface_Abstraction_vdW/rules.py b/input/kinetics/families/Surface_Abstraction_vdW/rules.py new file mode 100644 index 0000000000..0be113bd19 --- /dev/null +++ b/input/kinetics/families/Surface_Abstraction_vdW/rules.py @@ -0,0 +1,46 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Abstraction_vdW/rules" +shortDesc = u"" +longDesc = u""" +A vdW double bonded species dissociatively adsorbing to the surface with double +bonds. +""" + +entry( + index = 1, + label = "AdsorbateVdW;Adsorbate1", + kinetics = SurfaceArrheniusBEP( + A = (1.0e13, 'm^2/(mol*s)'), + n = 0, + alpha = 0.5, + E0 = (0, 'kcal/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""Made up""" +) + +# entry( +# index = 2, +# label = "O-H;O=*", +# kinetics = SurfaceArrheniusBEP( +# A = (1e13, 'm^2/(mol*s)'), +# n = 0, +# alpha = 0.65, +# E0 = (2.3060548, 'kcal/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# rank = 1, +# shortDesc = u"""Default""", +# longDesc = u""" +# Reaction 17 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2 +# and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d +# +# E0 is Ea_fwd - deltaE and A is made up +# """ +# ) \ No newline at end of file diff --git a/input/kinetics/families/Surface_Abstraction_vdW/template.cdx b/input/kinetics/families/Surface_Abstraction_vdW/template.cdx new file mode 100644 index 0000000000000000000000000000000000000000..2cc888a1b2e7fb668e5386652aa1dd0afc39859d GIT binary patch literal 4082 zcmcInYiv|i5T0}I-R|8-TNG3tK92H++9z#sv0`b#s*oTef+pJS_Cgo7ySTfSR*l~H zh$bSMsF0ZW!{;xJG2#nUM2lcU#KZ*RAD@^QMFC@?K%~w$yLXo=?GLk_rgP@ZnKS1* zGjrzLUA4Zgy|%8l)-nx6#pZ%F={%-wJx*_XI=V^MHCNYF*H+inHriCd6IrKsV#mNAaj`d6#uFL%@Nb01XKwLPa)z=joR26*=ygU$IUKvZrkQnsH-#A3352`vV9 zCAjNA!eu}+LfLg87pi76XY$`+%SWy0cr-Dj4qE~0a1wn^HXe)a z=b?{Q#(SL%+5ONZ>fk?a#wlar@NdJvngQbmbDeL7d6IoGVip*woB#Pl3cQ+G37)xP zGiZ`}LWZ3M;YbY@Zx6xro1qCzkur=dp_io6y>}*}5&c#O8MC-Q8q4Zs(M%?y-xkef zse}__jkLbmiLdL)M)W%&KWp~Z+!fL9hR(;LgwyLJvuv$38BGji;=FiA=p3F|l!_^K`F{1a0c;of#!%xM-LqbDgq*pM^ zVF-YP!#*}UYwB#}E@V&RIu_djj?5I}e97`@G%?>#Vj$x<{}ojVHQXOrf|ccutyh~b z_>+#TAYrmG-l&86gbTiEh=vgqpk4u73WvfeZ${k9XF=>}<{AZ!{;ZPHACC+}&kOcy!5%6Nb~tNr=`(_T>(SN1dkzG4Y%^M{hZIsY z#IT1HQZz&j`B+b3*obwF#2NuWtZ|rPlq*;=2gl=Px)(BseA_%Brf%ob-T>B~lqjXHzQoAnA|4v>Eh)QU6mIGyJcf|xd@_L1$He_XI_=jE8^L1$?pZ&_o_8_Y(CWp_h&Bt+`#1V%;91(-!Eh*GO)2(N906ru zq(U-ZN|PL|9%%NcU~Sg zUg4*H$ibd3uuJ#~pWLujVB-}A@A(d}vCY`9&-My8d9Xi;stMoUC*F<->=ISxFJ5uf ztM@!0un)J~k_&lW2H0L@9`#ijy*xKEc4W;Jl6VLJ5)b+Fuf+4Y&3WYoq6{S{5o z_8^tH+wf>}0=6_|RM(arlB_L#J;Jv%^{K8WcFVSxZ~>gps)e5=*Lq)7(QG`GL^oTczExZY0N?@OAjKq3jsFjT ha<`QMRJe Date: Fri, 6 Dec 2019 15:49:16 -0500 Subject: [PATCH 07/28] Adding in Surface Dual Adsorption vdW family This is for two vdW species reacting together and abstracting a functional group and then forming a single bond to the surface. This was taken from "Mechanism of Methanol Synthesis on Cu through CO2 and CO Hydrogenation" by Grabow and Mavrikakis doi:10.1021/cs200055d --- .../images/Surface_Dual_Adsorption_vdW.png | Bin 0 -> 15508 bytes .../Surface_Dual_Adsorption_vdW/groups.py | 271 +++++++ .../Surface_Dual_Adsorption_vdW/rules.py | 25 + .../Surface_Dual_Adsorption_vdW/template.cdx | Bin 0 -> 4634 bytes .../Surface_Dual_Adsorption_vdW/template.eps | 765 ++++++++++++++++++ .../training/dictionary.txt | 23 + .../training/reactions.py | 28 + input/kinetics/families/recommended.py | 1 + 8 files changed, 1113 insertions(+) create mode 100644 families/images/Surface_Dual_Adsorption_vdW.png create mode 100644 input/kinetics/families/Surface_Dual_Adsorption_vdW/groups.py create mode 100644 input/kinetics/families/Surface_Dual_Adsorption_vdW/rules.py create mode 100644 input/kinetics/families/Surface_Dual_Adsorption_vdW/template.cdx create mode 100644 input/kinetics/families/Surface_Dual_Adsorption_vdW/template.eps create mode 100644 input/kinetics/families/Surface_Dual_Adsorption_vdW/training/dictionary.txt create mode 100644 input/kinetics/families/Surface_Dual_Adsorption_vdW/training/reactions.py diff --git a/families/images/Surface_Dual_Adsorption_vdW.png b/families/images/Surface_Dual_Adsorption_vdW.png new file mode 100644 index 0000000000000000000000000000000000000000..d7de4e9a062b1505c3fd83aa8a6ccedae53157c0 GIT binary patch literal 15508 zcmdUWc|4T;`|q8Uv=AyPk+noLl4Ki|N=Z^Zz=-jr=dp1K5 zwC%i}?qvwtCNJf;248>z=$4_(y9pv7$?v##1#&&~Erki#J?=sz#J#ILd6D0N2!)rYLMR~OJyoXag z-SxYO$UDc4c^4Tca;}(|m~?@m{%IKjHSe_6{c{OH80+)V|GI>NF4%Mb>$>BrAiUf^ z4Kwgq(Rqe0{^g< zhOe(KPrJ`DOpb{}pLHYg_2kFb*&SJ8YiU(WFWAL2 zH#gV*i8$Et1^wMy*{e}VCGi&pxti|Ve2x1uNu=4&A5TX=+h5e|yNAjOt^Z5e>(ADW z-su*U(wDn_=^27pF}yj(d&FjG@>8M_F|67!lI=KA7GF5m6jo$ zh0abiQVGFTacKGz4oQ7(5b5%GA}%{T%8IZxLQwkmtTHr=5=8`}wxciyiEi>ov-3OD z_MDH$Oh@WQR^cXgnj>#%#&Sn}el3**Wi}AA0a6yS^DPFQyzgi=#=r0uBoFa zpNyVPu&I#bT!tO1_OBME>I^yC2ysI>iaUzQEX5swe(g+nYmQxA7IHA=$*hcRMk$S!X!coGNfClO@ zlMSSu9Az*>WSmYjx-@iOe0J&8z2AioMlCPpDNp}VhLSOteNvLwB;*fu^BW+w8=tH0 zQ*f!UF@1qIOBRnA3VPY;vb{c1MYQoLPeBq{M*XagS$*0PfzxpAp`U)ecGzmqR1hjHC`1aMGO>ScXMxsj z|bN)ML1#@@rGc zc#haQNbUZx-zPeKoYqLy3wdfpok%|Pd1j@|kf-3H1WtI~R{Dqv-q^o-`X+4?V+#a< zxzzYh3z4@>yle;@)N4(W5s!qphXo)XfL|{(mQvWp1Cdt1R z*kbDnR!`obLjoawhU-Q``8TtUXG#jnDk@3c{(#;J)fPEML|Qq2a`KW6Qc<6#js#^7 zoS4{=SZVc@KkQ=8>}r6aYlNyw1JCz~(ZU*P{p=Zx;VB*n>OdD=Ox+;woqwRwV})%c z9&=Vu222M-dcdM6lr8_-P90g&4Y6&MnVvD*GVgWpoPM<0;>qwJ`})OoN`rsRg%yYw zo>*17$twWW&c?qrFYFdV7CZEt#ZBZ^RyLG{3=XojW6gtY&n6w)dDFaJN^&rMU2f2D z>?+%e_LIbHy}+IAA9JfD33`{xp1;I(MN^6QFR(`eXHK2oRnoLz^~8!eyi!nuO`WKv z5U3R&Gr3`9uzS)I(66d}2}w&&qzc|WSuc}FNDocOeef5lPSIT7f;)MfN6@J_u!O`} zUtq(Sp>&a)COUt3vKa3zGK+GrxP)WRoQteN(%J1;3PlPrM8x(NkQ-TSp#0MT&}ix9 zT{A-LRSQ;MU|*kHR(wO<$gu8%++1`mZ0+3y+HLk&g3PWP|iHiPre;)-mLCF3fvb=x{ zo2W*lBtP-L92G_l*eS6t1qYlIaRT3kj&R!}H5c`YnHXv*B^ zX@SS9i#ct)0&Xq$=tUz5GbwW!Cp&M?u1u7M4joE0GA2gm_g%8}Fpx!bQ-v3d1jokY z1|~=}fsB^*YN1K^tJT1$fbGw4TUgICHtW^N9=~}Y^2d?ITN4|UywjdCJ7{m)@6z8^ z;8PhM#-ayjn0-kJzknkQ8MtYG+W3^N4>4ki$zb%MV+d^@(op>o5lgEsFMR5+iB>t( z*ByWvmo>Nl^!J)O=d5xr?%ZQyHyomyksC%i=9hT>`6cdLZE;L2aia4NpVVS5vwOcE zAq$w96{%P!4fdZUMjG_EOg{?fBj+?z9X?(7aG-yCz~DIs?d`~eed4xwIkC8~)h0~$ z%7kkLsq!(DFhHTA&SQY>Gg4ag^WhxSh{^e;uy_eyz!%)F;27{=X-nbxNruzVWmBjA z9e7t|F=Ci2dGiq9m-Q}Yl_BkbvV?u_2R5qOps>l$sD*Wl2KxCGE5Lk!xuWPv=Q(tI z+E~nL4<9M-<(T)q#>=}%q}w;zPj=S5s90?Xnmo{J|? z{j-6gkdn2PqkSYK3iLWQ`-5dAKE*-8B&uabDVMKWW52jf^Z;T-X)G3(TufUqW9We_d0iZe4En{worA5f|N zUGg;-W!1&W&3QA73r&xRH-2}6C1csOx#RJTUrNr1nbTn z0cu}sOtlbMHA>q`4p5aADC-}x`g@S@{(V>=SGJUS`Q|teR<^rsaib;EDU}NbB_t6OeN}H&j~m#fZbof{rq-ojj7b# z*@W4$G<9t#VG8qCT3Hul2mJ?i6;`fpw!JVA%;Mex$mrM#YG7&K<3qST}A^vIONl=H?!{nk1|@7CA1Q| zJH!q5QX>iu1}U!bp}*Mj;7kV(U-DuOvQoSsOtHt-XhHu;=a|>#={h+TGe?%|x@v_- z!pvft=_r?Z6Ia3l(-Pp{LVR}Umour7rnKG8O+L8g8fgNOJW;NQLPc@kwWjU^^G!sq z9265E&3vWjY5L~-+p)V z0xQRgyx@mcXZ$#7;};-II*y~ULMI6isU19q%p7K;4|^{mDm<#SRWHL6twV@^d$4ID zWCP@RlR_Y}$8pHn*=&YXd3*Ehm|P87GnVzeM%FiM2R4!>EKZ>i=^Ct{3705=UK!n= z>qd#hO-=I*ow~3qE-!2)|BBzzHqTCfb3UNjePjC2iW{=k!HclI_Qqi|5zYEL-sQ*W zbDUmUPjdMUDdlfRUR+f!6ucD`tu#r|R{`kebhZ68w1!n9{V@cvLMpB+bUa@=ZSR5{ zIp*UJ)U+`zXofKps5OVOq9kHlyny1uM)t+#j`)Nb9WeY0^lyLU{n zG3dvqpaW6yyn=Mpqz|LoF3>Xe+}4c(SdpzpKw-Rzk=a}Olae-7X=pj+wdgh81Qj8h;!*$n0mXF4gPLtnx_ecE$PV$}omVv5nB@4$9lD0_;xBwlX z!lT$8k2coWineL)0bS8s{ZGhRrV=sHILFoO*ZXy}Ikp7*)mf?<{WdFq*I+N=g17>6mOJqnmFTTAi#GS=f9tizg=znS^>YG9<}$T3GlQRM_j6!Z$L> z+(HOlUdiViVrW1e_lINdY3g*$*SKoNeqSX9ajM5=`IqxArezrwM+#r*@(g@Bas5op z%E_l7a-gg-8QCp+^U`)Chlx2C_X{dijLgGG2Z|8PTd~3q*WJkueQHICK5J1nT~?ez zqI$*dL^e;v5@*$a((yB-oQDsWDk37Dno-Ebzlyq8J(?I}WXJrs^`}rBG{%g7`o*yL zC~FkwVon~fjA#2eheYF0QMRetUcAs!?i`EAVwFa1Eyq_?@LMZ=N}5;>725N5eS_SP zz}-6k*~q2U*NbHAS47qghyMF3L?E=-IbkanEr4R%L9>iHR!&)mAyt$`KL3u=VTzE& zx9*xTPCg`FRaO6(WuCBM@Q7rFGVUBk25pma$m8eAbGCNXSSVAnqid1Ans2bFnMPov zVu{3UPk~_%u@Rlb<8LLa4hZiQ#HM6))F>E~Sw6zws7^x9>_5iZ#k+n%_ulHVhyJ5I zF_Li^c$(=P!#15*UipwLLA}ag%&txz_feG0RAO5pBN8{DQreRsXfn@6O>?UEo5U7I z7lkNF@cfzCF!5`tEcw^xFwG&oC;`J~W&HdCkG@@r`&H~zylH8E0Ta79X8scUPK#~F z?nqRS`6?g5_b&Ud9=6{2h++Ur(FuYSZ66bwH9%y^^`bs9d)s0S=i}52RbO`EkV+8s0>d%uG`Fd; z5b|nVwiU)HOP56p?7Z`qkYH}CIYa83@xYr5hw)(C^K$F#)LesiJowe~nnt6(7+mRX;R-E{ZKlM~~ZJVoqa%?vW-KFs* z^+VR`=n%`Gu{ftQkWEV-+yGgB-C?VCWnHz;LtEd!m&SfKze!kFz;5Eyy+-YT+QGag zBR&D07Vi61=y5_*DXY5BDr#ZsT`r$>)G=$T`l?D#0-@Rzb`hh=A>uy4d)F=J*ZWQ~ z4x?DvjEniX9`lP`MFR{a#|^PdO&c#if^Dg@#xtO3ODn z6xvLlL1abc)u~5bXmJ6Lv}@2{VDbQk#*7c8aE|+Zn8fu&pwTn>Dno++Q+bZHbTac5 zuejtN+PP;e#o$pSR{2tvO;OgEFp9l;Q8veI?AtwN=(68>$mMYYCie4d5Q%)yq7aU` zz0%TZAUj{r{z$;S&dvQYw9n{99JDhobykhbOz{0W2(wsU#}0bQP)XB|TOY$axx zAm;Mh%U7)pc?K5Qs;4xtZ>0OQ`RN+-yl)!{GQ3xcO>hYfnXRf2!m3>+Zqhz??`-=8 ztxH)`%f1g`K0MB~bZf9`8Di-hJHP3B`b(Ri&sjYN>ir> z%Y_2l@qFX%-mi82b?0lcR;w=|J<}K$(1KE?*FT)@3?(pc9|nMb7Y`SjWy!MI6+Ldb zE@>4#Z%%JvmfA#?6tF8;OP?3z*F!XUN&qcLa!b3GW_{SWvrt^hW)$PMlSvYpZBQ_C zQII*L;y=4hyO1!V&Rb_x?u5Q_1|{Y`iLLOJLvjoD360`hMc#u0~966eY{$GlYF^5nYW8Q6J) z`$Mc3!Ily~_iSxR-(25yZiIAtlMlV#w(((ix24Kyild#P{IhzBJ{<5=$nx*`YJq>z zbFrQLdJJ=>Pw{xY2bW0l#GH!>w3jDkH_Y9MW(>&q!;-zDZ z^XP_}IVKY&8{)}M6cU}F9X$Iy(r$#sNiZ>yj*NdBNl|4XacBx-eFD^RxCpO~BL+_^ zym%D#aBTU6HjZ{^e4-_rL-5%b0>>TyauIp=R%0*P*GJ`VOwR7ybmg5{CW7nA@?AO1 z5*%M(NO$HsB)7i{f!CQODGzzNw|krxs7W6ITyn9tIh)Z^w;h58zb31GWeyEVF5XR9 zythaQi(Xbg)^Nkd#;B9``4k$D-5eZZG>MxDPOw7Gq>L8LsB1E082vo4r(#Xs&Cr)8 z>Fqe+aC@Aq%bIjC{RO@A^ly~Vxe)7abV4AXwJGv1wP&M&g+?`sh6GY7lMCa}63bWQ z^l9Nz4X$}1FgB%|h$@($MHB>&`ZYJ4`Bc1RHnJ`wrae_q%2IIMt68-V@@^(BpC)E3 z>+XiNc58)t@b-lYyxNPE(s>CM1$77uW`G<_=flviHDn!9XalhyD_)z4?Vf;|b3l_lejGe52Pdv^L2|5aGlV`NPxilkRPwi&oP{ znx}}7Hh*Ob)bIh6wbm+|^!whwzl8D7jBOVnPVdL1jr-tkQChnC$DY>S(9QY~BF4K7 zi=BP{tmo0&p&PRLU*&6PBwJ&N3e5~3SiV^KUEz;tG?A3)C$nlcq>pCxSU$<+rApI` zw)Msl>Z75r);mSu%zQ83;MkeJ|2dJu@tBks3Lodps8|!Qyc=J-ve65D{FYo$|9eq@ zlkKgQMMRNev$kt#{hpJGuFP)lJz%bbJ=vXldLn%Mp~HHCO=SjRn?eJZmhy1vLlacY zG~!Sbv5wLy?rY9iQQ&(t)B9SBfTnzKVzx{1*H5Q-dMiX|xTL0uN($^35}Df{##;7B z(Rni4N+g!CGx^UtM?6TSWe(HZX+R#A<^)MIJq&6M<6|Z|y)s2_Cjq-ytuJdTIzGsp zCV%5FSl+a|r&m)G-!8E#R_VSE!fTCt=Y14GEkUpIhJU`=d;+z4${FClll35OH1;of zA~JiX;f~CDh^f@@eb<(jX~n?G*Vt#jK*SNtc!=RX2t=|ViaWw8$1ulhQkAM^$WvVW zmN~{JS+cyMaHwRaGF=O|;5nHCRO)lQr}vVYy{umSxn~FCcs%B2C+JORMk>iskbGkC z_7BZR)wg)=Ss&(mim$ODc6V{7`6Mv$>Wr7K6;_{z zu;oj=*QLu3@_*YE~a@V>v z^c71n+)Zu{-#(}r|5h)udHsDuCW7iEddb&jGo)7i_sdypmbE(LlvKz*I2M*yb&I#L zIg4R0FKb>k{%E#;9jIOnR{gv^%P}p$*27Wa3pM`@p@U1x?f`4-I|j19`%n0%s^Zb3 zMjKI>o8(y8*RP9tML#q&*xUXzhcPq5q?7e)&faz-G@9rK*0di+-vELON~xc`cXmm= zZwAs4zhZJ_kNowbBW~aITJF7pH0MdMal4|0JeScD$_I>t2UARKBm0(mOnCT@Uma$# z;SrkqLj!~zOzqzU2R*>!+DtWEMcavK=i1*7+Jb29vDa*YjBBcTobD;>CNhh_!;Y0F zJ&QhDgnsVB2X!3Jd3a7QdX#(To*xsQg!NEs;#E=NEYy)_~9H}>*7t$ez z-U{a0y0O>9Mbk-Mb3gCI><#5k#!xE>I&cIfA^KzS$QBC-6ChnVGqf*0wEaW_ZSgSp>! z=#&6yX|agjZ+xD|FtQQYB* zL|`ox>!p1EDR^QAdg4Vg9Y6=a7WDpg_i0-^d?rEQtKWgH;_L0^z=e~18VkzSkMtKfSg zzqzDVY8WM;4oardYb)+Zo(*Kte5gCu`dtcA^}AnQ75(!KjaHYDyYVh4!|h%VmAr(D zx+cAyzXu14GnT*p8TErPgC#hr$JF2bQJA*OS{6drRJpP%a>wm~$HExL{nxr}_xsWV ze>$)|4^+)Nc&~%W8}Z^h$H48{Q}x@zII*)c6fAW!i9|&88O}z3L{7_cQdidfmQVO? zOsL$eNB`MQ_}0Jb$EkfGYnu;2?f3pE6RTwcRF<3E_B|bxaG=`qM7^y9`@vwj*sSjAO$wd2$}!i|VQpEx7IuH%!6b73w$T)z+Nl zZ~0TZ|8(fv|F1Q}q=oYTkuwWnVK)+dGh^bP61I->-}UJp-G9UzruaXU#H;D-fp%)U zlN*v=f&QKji5d;qeZ1Ct^k3ViR$vfaR;D&ZZKnY$b=Wt+o6@q^RoyLE8y@3#OTE9g zZ!T@w_0y%6HeApzllaT}asdIemrQr07-a2_V?19Yoxl4x;Ym@Iy?nj!)+z}4qX7q( zPYB976?c)GKj^Zx)<}In{<94_8j_!{X=AYrPh(KucKC8db!m454J5Kk;I zJf!tN2^gMTQj!}1_z}=(nQvli{`F#r9l2cqmk_m`L_&bffvk}x^1{v{+-Ru<+|3fL0J)RTg3mD31WoE&yOhWIwWRywb-KfC`>n6`8UViUHb+~wS?eXJ?BJ! zwy7oE5r=S3_DOqxY8QMq7)Ny!OhXI+!;64PAm-o7dDvX**Y}^S{*#A+eTxs_q*3WU zRZ1lNsfBRfoqcOty8>I<+Kojg!@LBBBXt4bel>B`B$B5`|v?#hKHLCXyD{P9DA zPvsMB)=O5;(K%{TB@PEGspkOq;FaGj^}XyKew{}GQ_8||gs2=A!Hx9d>MkBpNiTcN zL}2V;^0ofKAL>r;{8nIp1486Z#>^l6`qu%JjPw54@H-h%|JVn(hyUpq$->26Aa)Y`^eZhj0pRTb2%sUZAC2RAywU##cL_^e6)d!-*so(&ESwDpc(DifE(Y5E$5s^_~^;6$y z9#lya8wpBELa4qw@@ZFi@waPYq;5>>8_|) z(?Zn;Zn51+RHWtJ0DDV~noG%89;iDe($D zIq%=@@;8@imwg7f)h^l|Knz{gxCkT@tkj`-Ta^frDuOQKz5CE<31L@!4;Ac_Ig%jEZ`pzO7+EKskCJ zHdv4j((&GxeDm+~C~%MOu%NV4@zTL_Kq`lrj8bQCZ?Xl5=Ng76JSke+d~ft`wFXa? z^nF{nAdI#*FcKyIQf=@EoGlvzoOniZNCnpO&q*NoL5>9CPVx4`IbawUkjeeG%cIF{ z`5r+0$3?-^08@ASes8Bbon%gTtQ{z`EPhSxX9o8k{iDyLz=;C7jytdkxS8ku_dWo8 zvAp!(mHz+cNE+to6<{4gIAPOR`Tuf~t-X7AxEwi+oYFk0mfv&`lozmKV#zfH@bG7! z1N^r(?X~}Eujxe(MmyTqcXqD8C#U{?;@j{C8?8)V?OpQ}-~k4IOZ8UpMwlct2Zp6k zNd|EEsIXY9q7ssw+x!9^z{ci#x)MwSnvU5TM!|GDo&r{ah%-Y7{`~;56Z+%#ppImP z=p&+kJ0#2$Fd0TUy`lZH|D3+V>{>e~Sjw};qg|2(k7mO!8!^lJ<>!CBSv&alyH6kp z`u}?@1S7QCA8SLnk^XQ8yp8FEf!-^4`rj0^_W+E-|4*Ml9%lciVb-D!mo`U12mji< z6d*qmfIc;1Z8MMr!nunpNlB&7a9CG+EgtUnW-y$_fSacafU^O@X!e49BMA1S?td(G zhW*(5XOR987M`Vv@?X~$-#TEEm;1U_((oVrIvA~`S)v7t&S0OTbBjWg=fTb!(VNvn z{tcERO!VcRZTAZ9U33M67#}(dh@o9V?4O8b-azi<&voIgtz8KDVe~L#=smWKR7QOqF9gBZ5fd+X$*0$M(F_D#nikxybO)mm6M2y<7Mj zF2Qsl_^hmvd-+=Dt`WZ*uyl#~axz!jwY3_aivO1S)XU(|r>BU6T$>b3F43iN2E-R` zOu(9s1M0fqo?AtY-0+YjJC&OGiT3%6x9TmX1?*F-OR*d&T#!b zt0Xc(o4WbQ`4Eb;hGFCdm1Y0$2lN?^4UaDCmsiJt5_TgJJ#=f12l$f=H^VJK;B}0# z`E+67m|b1J^<<@3MeWCPiQ>+kR4wiC9k9Yx<_6q++9oL>DYTQ#jzMfeYHPiTU1p#; ziZvePogdU&_w6c;x?n{~l~pWSRqL&niS2C8TGNSHoT4@0H~~$>A$tYv)nhQv9ssyh zD`y3=)!}SX=_xO+D~P%K1p}9CP}Heq_^~*lz+qSS*5Vai4{R&~D{xSz^etitp~)p^+C- zN34kN9gvW9Qo>(Aqx5fx@xO_`tf**TRc(!Q@7yyYLT9q8E9vWjq58QZJAg+2e69n_ zP3>!i08C(r73W<*KoQ|7&(6i7kTgSbuL^9Y?5aT+ovf}6Dz0^$$@#)*(T^ZlHk6&E zO*&d|R$5yFt0E%W=$6w^k)f6S34{ZM{5;r;H%g%7phrDiG-olXh@(+PhsEFDq61fh z2WLAi)~ry+1`zyN>{gaPrnO@8!F%*<3=N`wiDLvi4k_}Ey`i*CI_7MAgx5L}uLIw+~t_oQ#CrO`G zm^fuMH1#f~Oc#{7a&wK53M^xNxdmMO)>qf%lS1*htt^92Zh`Ln! z3#ne3Y!}}$A~0CV)|B|i2^$lyo^jf6AMBx`;?Rt8T{$~Uo6P^Dd89jGVk8dx#NkQ) z4zCv7@!^)OhEdXP?XX?_?l~FS?uSj8pd-=U=qb;#?_ODBL8$$b8hzwpbWSRq3))4Yw_9zR_Eti!K;;}@__pXnzz3)&! z2W!oYO-vFJb{{tZ!JN;#N4;-{36zooQY-`R4;s7`9L%z^${Jg(pQCsPCAl1skUSrq zA(g11qp4lM`CeJM338I@301Il?p#o91O8PlJ;+|yRMjO&obpvrd6;oMt3I1=%iX%0 z5%-wPHZq~+#HWhuPlk!#oUET4!#bJT?)~FkcHo&tt+%zOt=XZ*Jgv>rVjwhPegn*_ zMZq=^*cKYCff#WG`Mz+h@1yE~%|)T4z~HGvc+wRo5$y5zHSjcIZy8IJ z=H&Dcfl@^;GsM4@{sJ{bsE}Y_)#Mi>tEZCY+|#(wX3w%knt6`;v;u47t=&o=zqmGq zM4sqm_sP`_g|`~Jev6-8WRGtL@Z4&#ercjMHbWU4&$9BJRPXC|ejI6BA=}zCQbDBX z9$RkX60~Y9sH820?=2~K)@CZN1I7iXD;4WY4Kwcz7d5j&t<0SDz&*8^>{H<=F_f7h zErb8t?H^MMYF<(A$%+j!`f$GGoz}JrJTP!bxo2vRcpkbN z(-9V%HB0`vEy!;t`D#Ed$Ul$bhPfkGPHA7&bc%>_!@s|g7N>lq@FGM7B}{N$n~t}g zAgF3Mk79t}*P3;8YtvNeEo!G4ca|O#Bd+c|1!jfmEUS@|*|KW{H4>B)nUo}Q?)gag z?O{G4luf3XaL;hx2St)Iu1xp%78U(yy9;hSTQA7T9L-Huey)65LTFDSIy3(5vhd}W zmO~MrN&w3%Xe%RxiPUAyUB5W&%H9RlH&?yW=BPxP`~d|XOW-JqUK{IfwDhe7rgkvz zRxr+|zsj4S%uq_{UcS*Eb`VU-GlYEn;hmXh<{c&Jc;O%tzI6uQdMD!Jk68_b!U2~_ z!K6{soXB~AZfgA#<2XIbx zdIl#cVZV%mM|L`;`vr05u;0ta`f?8q@;?1_^D@rN$*JqGnd?qHZeU2CzdrV}_m*gU z53K@c@xH3s)WkSL8lOZ5;?dl)b$2Zo1**7_6f00{G3jh${Z0#x4(-0pow!|DDdN+Q zn_%^kN%aq!UsSVL*6L>g#-U6%%1ECrd|3eOAL)SnOH~ugH=Hb&@f`@!M!I>xc34bd zcQD6dduI&(wNC)}y=4l=6pwDYx4O`_IFX38G_(O`kKUrA+gUNf)~>PT(FCK8MqJib z>?w?y6h-WL$AZxiM*HR=>2h%6b9Grg94}N_@Xa5SQTcg0GyCr8-ACfL1FO@Yuydz! z(I7xj-gSzJ8b`j$i#cAuf7+anTgCb~?i~0GfgRdOZ`&-mw%r-xiCb!q?bB>hJ7t{1 z%*iQhcji|FLqWE^-nWUNLxQa|#fsDR+|Gluh{o)_g^KcT#j-wt$#_~BMtv&(i(+Cd z`JqT~t9SofckSJ3=6w5A+K!TuDFtvi;Cou`<<~7bD$NV*Y!>`UM#aL1H4NNZ;1Mg7 zR8})~8P;$uGhim8_Gn7CbB?{A_n>bVCb-jHbfzIasp?fSgDQfDwTSBG-%ld`HR)iZddCi=u2b3*yr zH8oA^thx&B7(?alh&}tz>0r28Hh_Qpn^a63t=^-{tHf6rGb_Xj0(L?)PYQN29ZKZm zy$v!0HptiujuI_(c9muIy|+@lc=t)Et$$Wm;wGO6&@v_`ovc6!Bj{#t%b~kJ*LHfh>E6VQZT7^t63G zfkUdlYb9dx?|216ALh8qEnK5FF-ACPs0JqGY)Ln}^eE8PoY84wmcyn7MlaI85|@!9OxuM(2{ zy4KcbFu%Sg*n=}K`0M3ejs>?=O$^M*6>tPM8tb;D%B0JEVwE(Rq^;dZJy-(nLbe|l z+WftutV!Yu!i9YR7k=k@L@`>>@l><8^zOW=X*0&Y)cwZzrZ}F*$$|&K3w(#k$9hX2 zRaIGSvx7V62kGN)pTQ}}lPd-?jTL=7`?lKK`liunPtA<4!=`^wa}5U1F0KG{@BO2R z+KIT6-t+!#i+AnJ3}pf9hZZM4Gx#3X4OV;NTdDF#yF$G|cl}fmKB>WucnHqUrk({M z(25pABBh&dG3bU{ze!vx%+%%6gBZWg8=BLeJ&Sp8+$Q>Ep^XLu+K3ncyL4;wea=5a1gU^gw*(Je_tE0IRhh+l>RrI??hrxPAZ8Xi5(98 zV#p(!j&m3=+$jo+M_5_SGGO_dqtv7w5dq6FS5!a+zJ#$~tRJe!1P%*v*;_NeDR70F znN?aNJ@Q?De34$CprqtRI0Pbj9N2{S1*l+FptVn^vA(R1V{5A{gW;9d{9?)()@$0E z_=X@Y#_p6u%1*c6EA;v2E?*awpjo^pY0HDh9qGe9+yE^A%(54llW&TOpM8z&k?LnV z5TKI!>_UoV_N34A>B}cxj%@_{Z|)yz+%o01it4OzvcAy#o}Bx=^yM%KH(O@74z^2! zo^OvjcB+T;F02;iKRgaLwQhL$W+sfPGmz~PibYl~bDq8cqUl?R4mKNP8k?GeMCzy1 zn>Rlzr!`XfBHRd;U{%6EBYv)A$<+lVwQMCHPaz)$hgccxnklp2(JC}}1@v2veR(%)VckFX;XT|WeqToR>vF~9rVEDCWbjF_hu>5r|JKD56 zi>$4EmUw@8^%osv7?RtDNGXC!e>2AtR<2=yF|0_g`Y#4@=>5GDwC=;;+c^~(mp^@_ zVt*UMyZD^=hIMJc61oDHC3bG;gEmj3|1%1OFiZ1G0QrL4f&!!CN?->x;DF7~pg_F) z&8@|;9iQiy%F}P^_oW+Ay&^uA+QNBAxM3Usgx&>5yPb8J;3Kl*Ca1I#iNpmQp(>jD z0gdKA0^m*we#);c+pl%XP5Lj_aYrCdYpuf;t_(u8IdG`?Ydacz7bg4hny>3qBdi9_ zpl2W+^77kBf7WKi2>SDi=-=tfo|fN4rUO^z#k14AwBMu)qrheo| zc8#Fwe|f>p!|{d_>VN$LnVS0mydVLO;OV2TcjNMPpHm)w?v6LyolkiLLPw7u4?KpD zS3}4jJ*qOkfr|x*MSl|;T=&233Y~QHu)ls-S@FpJGk+PMJ&aIP-aPQF$pg?q=g%1F K7M!xX^FILCwxHqw literal 0 HcmV?d00001 diff --git a/input/kinetics/families/Surface_Dual_Adsorption_vdW/groups.py b/input/kinetics/families/Surface_Dual_Adsorption_vdW/groups.py new file mode 100644 index 0000000000..9de89db724 --- /dev/null +++ b/input/kinetics/families/Surface_Dual_Adsorption_vdW/groups.py @@ -0,0 +1,271 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Dual_Adsorption_vdW/groups" +shortDesc = u"" +longDesc = u""" +Two vdW species reacting together and abstracting a functional group and then forming a single bond to the surface. + +*2=*3 *4-*6 *2-*3-*4 *6 + : : ----> | | +~*1~ + ~*5~~ ~*1~ + ~*5~~ + +The rate, which should be in mol/m2/s, +will be given by k * (mol/m2) * (mol/m2) +so k should be in (m2/mol/s). + +""" + +template(reactants=["Adsorbate1","Adsorbate2"], products=["Adsorbate3","Adsorbate4"], ownReverse=False) + +reverse = "Surface_Dual_Desorption_vdW" + +reactantNum=2 +productNum=2 + +recipe(actions=[ + ['CHANGE_BOND','*2', -1, '*3'], + ['FORM_BOND', '*1', 1, '*2'], + ['BREAK_BOND', '*4', 1, '*6'], + ['FORM_BOND', '*3', 1, '*4'], + ['FORM_BOND', '*5', 1, '*6'], +]) + +entry( + index = 1, + label = "Adsorbate1", + group = +""" +1 *1 Xv ux px cx +2 *2 R!H ux px cx {3,[D,T,Q]} +3 *3 R!H ux px cx {2,[D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 2, + label = "Adsorbate2", + group = +""" +1 *5 Xv ux px cx +2 *4 R ux px cx {3,S} +3 *6 R ux px cx {2,S} +""", + kinetics = None, +) + +entry( + index = 3, + label = "CR", + group = +""" +1 *1 Xv u0 p0 c0 +2 *2 C ux px cx {3,[D,T,Q]} +3 *3 R!H ux px cx {2,[D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 4, + label = "O=R", + group = +""" +1 *1 Xv u0 p0 c0 +2 *2 O ux px cx {3,D} +3 *3 R!H ux px cx {2,D} +""", + kinetics = None, +) + +entry( + index = 5, + label = "C=O", + group = +""" +1 *1 Xv u0 p0 c0 +2 *2 C u0 p0 c0 {3,D} +3 *3 O u0 p2 c0 {2,D} +""", + kinetics = None, +) + +entry( + index = 6, + label = "O=C", + group = +""" +1 *1 Xv u0 p0 c0 +2 *2 O u0 p2 c0 {3,D} +3 *3 C ux px cx {2,D} +""", + kinetics = None, +) + +entry( + index = 7, + label = "C=", + group = +""" +1 *1 Xv u0 p0 c0 +2 *2 C ux px cx {3,D} +3 *3 R!H ux px cx {2,D} +""", + kinetics = None, +) + +entry( + index = 8, + label = "C#", + group = +""" +1 *1 Xv u0 p0 c0 +2 *2 C ux px cx {3,T} +3 *3 R!H ux px cx {2,T} +""", + kinetics = None, +) + +entry( + index = 9, + label = "C$", + group = +""" +1 *1 Xv u0 p0 c0 +2 *2 C ux px cx {3,Q} +3 *3 R!H ux px cx {2,Q} +""", + kinetics = None, +) + +entry( + index = 10, + label = "O=O", + group = +""" +1 *1 Xv u0 p0 c0 +2 *2 O u0 p2 c0 {3,D} +3 *3 O u0 p2 c0 {2,D} +""", + kinetics = None, +) + +entry( + index = 11, + label = "RR", + group = +""" +1 *5 Xv u0 p0 c0 +2 *4 R!H ux px cx {3,S} +3 *6 R!H ux px cx {2,S} +""", + kinetics = None, +) + +entry( + index = 12, + label = "C-H", + group = +""" +1 *5 Xv u0 p0 c0 +2 *4 C ux px cx {3,S} +3 *6 H u0 p0 c0 {2,S} +""", + kinetics = None, +) + +entry( + index = 13, + label = "O-H", + group = +""" +1 *5 Xv u0 p0 c0 +2 *4 O u0 p2 c0 {3,S} +3 *6 H u0 p0 c0 {2,S} +""", + kinetics = None, +) + +entry( + index = 14, + label = "HH", + group = +""" +1 *5 Xv u0 p0 c0 +2 *4 H u0 p0 c0 {3,S} +3 *6 H u0 p0 c0 {2,S} +""", + kinetics = None, +) + +entry( + index = 15, + label = "RH", + group = +""" +1 *5 Xv u0 p0 c0 +2 *4 R!H ux px cx {3,S} +3 *6 H u0 p0 c0 {2,S} +""", + kinetics = None, +) + +entry( + index = 16, + label = "HR", + group = +""" +1 *5 Xv u0 p0 c0 +2 *4 H u0 p0 c0 {3,S} +3 *6 R!H ux px cx {2,S} +""", + kinetics = None, +) + +entry( + index = 17, + label = "H-C", + group = +""" +1 *5 Xv u0 p0 c0 +2 *4 H u0 p0 c0 {3,S} +3 *6 C ux px cx {2,S} +""", + kinetics = None, +) + +entry( + index = 18, + label = "H-O", + group = +""" +1 *5 Xv u0 p0 c0 +2 *4 H u0 p0 c0 {3,S} +3 *6 O u0 p2 c0 {2,S} +""", + kinetics = None, +) + +tree( +""" +L1: Adsorbate1 + L2: CR + L3: C= + L4: C=O + L3: C# + L3: C$ + L2: O=R + L3: O=C + L3: O=O +L1: Adsorbate2 + L2: RR + L2: HH + L2: RH + L3: C-H + L3: O-H + L2: HR + L3: H-C + L3: H-O +""" +) diff --git a/input/kinetics/families/Surface_Dual_Adsorption_vdW/rules.py b/input/kinetics/families/Surface_Dual_Adsorption_vdW/rules.py new file mode 100644 index 0000000000..d443503da2 --- /dev/null +++ b/input/kinetics/families/Surface_Dual_Adsorption_vdW/rules.py @@ -0,0 +1,25 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Dual_Adsorption_vdW/rules" +shortDesc = u"" +longDesc = u""" +A vdW double bonded species dissociatively adsorbing to the surface with double +bonds. +""" + +entry( + index = 1, + label = "Adsorbate1;Adsorbate2", + kinetics = SurfaceArrheniusBEP( + A = (1.0e13, 'm^2/(mol*s)'), + n = 0, + alpha = 0.0, + E0 = (0, 'kcal/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""Made up""" +) \ No newline at end of file diff --git a/input/kinetics/families/Surface_Dual_Adsorption_vdW/template.cdx b/input/kinetics/families/Surface_Dual_Adsorption_vdW/template.cdx new file mode 100644 index 0000000000000000000000000000000000000000..e02b9d36c29b80fd7cb2f7972572a16c63cb98fd GIT binary patch literal 4634 zcmb_geQX@X6@Rn4=iB@6M@m9MTeaH;;v^1dpYz!xF*vr9OCXYyxL^|3$=Tl6XZG&Q z-4X0G&_zOx`VTT~sacNpoWjS)wQPG^pAxPEA`GBN`*{Vk)omQzOS*l0ELKZ zO-0HKvPc*#Zeu}RsBJ`TJ4CdGoAnU2ENC-y9T1%mb*4raRoFCXO6{jN8Eb^==eg%& zu7^y6=$9Iqc#=jzc`B-rr$GUEeuWISGETa*#%U>o3Pf4Za==>wu@a&cx+WIOSFs4+ z3SA63&1_)%H&^_W&buUyB@fWsC`{8*SjlC2+LNVcWeZyTTo+GBhQUJTzYmN6wdd0* zXG(owgeYk{2kl~dFm;}r0qRL->;jqN7)zAoKQ7vTwA-iuHT`!zr0vv)1IzR)%tb{n zFwzkJct;9#)mV=@*Jg@FH>pW!?k_7VN3irOSigw`d1R*fP{MjXaw8@=cE-*Y*;;!x zR?lB>2=w62TZ*oV_3aAVZABp zu{)W=bHebH$Ve376^^nSLJ-ktfXyynx+z(lUnNI|U)WwG`QQ(}TE`GXHg*j@LQ_#(@WU>5^1M+KbY0mX*H`02U(=2i=OP$t<^yas4{XRX;@(QhHxk?4KD3w;m zK25Y40g#|wi}p*07}=z>>(JixWVu~m>i^3N(vLZs+vM+SdvT{6Wbb_EA@#c_56iyR zk?wxk@Bi5&ed?1R>?8DVyKhwbSCio`FiCnmc%;ihZ7{=MOEsc--AwDiB_oR|J)?*C+-{ul?#U+3vxNrwA2_aj)o7dxaD z)}Ir*D}?n3cT^!*aMb~DZ1T4k@)er^>sV$k*1d#`l!GNgYyE`W4+;UBX*nA8VBhYY z1xT$Fcf%=nh*PjfI0chtrIt8_%}CMRfzNoNF4LzzKsQhC zQYUDWy3~AFoxc32yqQ;#;r`PP^vP{|)QMA_qHhu&s&pz|YVMbX;l3FV{i@wgD)4}1 z=HkH%^y{697t656)#Ho11oo{0yGk!i@O1guCgs5%lR9+C2RztVW`5Y$dtnayQFki7 zS1njHD6qE(>?$4R%a-g@3%)9`|}*;hMV?bzhBd*;ysTD?4-c1 zQjTx=+ddUPIw7!oAMTMlbcj?036`0QZ7*4n4(k97*NJp|Dbp9t< z0`7=Ecx%OAIBaGx&d^bR+%_49ei#Kqv&SLzT3Lti89TE}jqW?CUQQgAuUkO+2B+R? z?#E$$dHWtU`qi_->IPx8N=HzCyk8cc4Fb9=ukt7M|2cxZ)WZ?vUHVE#km0WJVfXfo ztL+Cp*a?AMrB@?(I&t-+1jA1+k4e469bkW+S7X5Kfrps+P2x9j55LJ~u6H3}*HDf7 zBi!-XMU%%J^~{;0;?BuGq@+H1Jg1&H`-B)>#&3)bJhc4zx~+6OPZiU-EUv(O=e5Ri zg+hA3v8@Aq>z%o_ Date: Fri, 6 Dec 2019 15:51:30 -0500 Subject: [PATCH 08/28] Adding in Surface Recombination Single family This is for one surface species adding to the double/triple bond of another surface species causing the second to become double bonded to the surface. This is from "Mechanism of Methanol Synthesis on Cu through CO2 and CO Hydrogenation" by Grabow and Mavrikakis doi:10.1021/cs200055d --- .../images/Surface_Recombination_Single.png | Bin 0 -> 9808 bytes .../Surface_Recombination_Single/groups.py | 162 +++++ .../Surface_Recombination_Single/rules.py | 28 + .../Surface_Recombination_Single/template.cdx | Bin 0 -> 3884 bytes .../Surface_Recombination_Single/template.eps | 603 ++++++++++++++++++ input/kinetics/families/recommended.py | 1 + 6 files changed, 794 insertions(+) create mode 100644 families/images/Surface_Recombination_Single.png create mode 100644 input/kinetics/families/Surface_Recombination_Single/groups.py create mode 100644 input/kinetics/families/Surface_Recombination_Single/rules.py create mode 100644 input/kinetics/families/Surface_Recombination_Single/template.cdx create mode 100644 input/kinetics/families/Surface_Recombination_Single/template.eps diff --git a/families/images/Surface_Recombination_Single.png b/families/images/Surface_Recombination_Single.png new file mode 100644 index 0000000000000000000000000000000000000000..db52a381d1062faff64aa6cf95971a3cf63930e7 GIT binary patch literal 9808 zcmdUV2{@GN-|%C}Qj#TUvDJx^H3`{Uq->S!8C%w}#*BSXog{}zg~~EY(LwgeJ{>gK z$th(FGHEc)h{0eC@BIv&^FROV{jTf1uJ`+Y*Y({lbIIis5!DnoZ&Fi#X#BgP)Hqp3x}?2lKEz?53H=d?rg1mzR&*O1YrZyA)=e?^fn!gstPiJHnGhPdfHZqtq{Ncb!>w{2 zg=s-h@|8X+)Ywv;I3|-O+u5RYGkn3BepW|Lo zR({GNV;5IjjVf!JO(M1$wuDy^%Qk(&N=%gSa31-gx!cHP8XNPp3%`r+bzLIrRS31q zoLeFktbt-_3ggJ9i!b^21MX<)f4ks%urrr4v89;<%25z>D%;123`i|1EGVe0OB~kK z_YbWfYI8-#-%|9+;5a>cL}|KomVB;qDNG-;Ft(2~rZBECk2Fr!HX!?GB$B>z1EpnE zzb^d+pHxHocIkUB&~e<1DrPgjL-)`R&6z+5ns|J}y683zAqcGwhr1FCN6Uv&TtC!W zKE$n#lOvJ&xr%yq`a%!KmTGd}UpYIKckeX>%@G*Wecu)jA4s#E<^>=|wH_M(`UD(X z#Fnb^F*`RS@Ae`mC8N3;zWv{DZby4%T%h=Y?YBo*!BVS&``=n9>XQL#wkFoZ;kN^t znjHomn`AQ1DFRsYI6Y z?8{l|Gvp6Bi_W$k8DL5;;w=U`**D0a9Y0 zs%c%hr#Vk&P-J%~1mMawP!VEVL2Q+BgPSH}tdsNt) z$sio-*Xj%IkWR?8r9=1v@3JGf^ya=e5ROET@ax8^;m41WsIh#@QY5fxqy)|WaUW%yb@>Fu8Fmo zUj{#9-G56WCTDY8Z|3D8)y}5iWFS@d=k>IAue1(ZS(iNTHnZK!#czLYWU`{eJ`)tJsJEMl6a5b=}*jmTa9+!S<;U+=qM2f`tSSgHTlBGW9NjR%5baXwo>v1 zTczT3Rg4MtcD$yjI4_iwA!t)JmYZhU32fVM*dpWrFgt~j*<5+FvS=M~Dd#6Ow_j*ofZe%P>8Gl4R^yw7EA_6-;->B-; z)aU(4)DNJb?h`8YO2J06po5~GoYzyUhPl$f?Q5(X6*@Ks97`cRK}>kD{a#p2Mf(-` zjt_>TjR7y5oyJ}h(prdCQlV-Il&)B>i$22@6+=FrBhURz<)1$g==I(G;>+t(ZC`6w zix|v;Hut39XdqS%uSGTpU~1e|Dfqq3d%c*H($#A$y+>Wdb>ycz{}#zrNv_%zWQvzEWST z8BjPyWi~RrQF>mir})eBot!j!H|jLH7vAY-+!BJUO?Bk_nvW(c)d* z#rOT3PkVHmr2E*scI8k_-gMkR6n2-3q{##KF3SoZeT?Kq)JWW3bPRCL)zPU~BNrhk zwqTuqj^8eXx=NTEJTxYb*M6g4u2arQfQ1^;{6L+kBKe-A3vv*a))c%grEVzLH5NWl7O-`Js15%ATK|z2ll1qYEM*?Tz^DFrm<8akQ z3Lg%fHxwUds*N;xdF@(k=e|x%Cd`FT1jow2x{E(>;6y<|!CMkWy5zyYCfP)WIkEvu z3N_Ng< z6Z873o0_zROJ6dX)b0UI&KnS9mAdY%0M>g*-pehzQ>dc!*e^dA5>TwamR;+eQipO4 z5KNNyQFz`G9(TF%rqjH9@$+5@-HI~=^}vT_W3|gtd|$LYejgMV9cM1D>Z2Un$mVio z^!AR9Dd98)E%ns;?5;5eM%G16l@Btsu2JEJpq+>4FY1o1Xw^QjH2IxURg$Uk+i8$o zA{!{W4dH*v1tADU>5KEhjF@=F@&yz5@L@8!%2`}c{^J*50&B_(sjopoLJS;jxg)_> za%J;&RO@GZZpC1zX^mu@!8MmRFgY`$#hEElDDcB*RKe78ZLw^nNMO5XY~az+)akXn zHF34rMd~HOKwV)m99g^xDE@^DQ^e@KAe0A9QFN!ie0q_rPhsdzeYT&=-$Ic^vnqc` zE?YPP#?Z6_-CAqk`yo=fmhwa%V?FdSDBWZnR={_8Z>V7cbcu&{%`g+2Upcw9<=FYg zxrOqfS9x>(mGHK6)HOYE*z=q77Tdi+shwmlYoo&2 z?!8hgpUnRNxe{2DJK~N*P(eG)5Xd+8Wzd}a`-N17sq)HnWIc&4vJ<#YkD!K@aclYe zXX`Dn4Nm*kvIq{J8dYix(XT`{2XwTnRGx$>@jnPMfcf}CB0H`buCA;sROI!Cr7jo* zI_byI41*$>s{zqWPrTSCC+?w-(Zh9P=K*)4jC4Qo`X<^n?ZvBhPn4_dpE zFLdTx$Q{N+EY6GIyhLExF!$SpI0y=?4hQY!yhSDppULc6h#WS1QQF^JdbViM7q;J< zXG$>%``NPokzJ)(z$G}|FfWpB`#ckikD@dVm_qS;l?5R~23)A=kIhw5r6A_}`sNcn zJOmmLZTyen?n@~yBdBd05R{`coZ);p`4-8ufm>o5+hZMf+hnK$`=ayKY@A*8yzPT} zW8g>-xYK!%1|ih3#yVM5#QT`GxYSN0kk-#JELV127Pe{D;!aHYzm$Qoq!3U5E#9V3 zsv>_b4z&Ad3ci;*izsOO=?B#D8ruFF)Lv(>q79A?f+yXK@?UP*zEcY~BLre;PQj2k zC=7AzKw_`L(fnol7;p|UWl#G(D;P0ow3CUv_56=s)VVke9DDz<-me^v{o8?r*H-iZ z)As0A#aR z6I5NYD-d2;MD*H$8)R}d_Gs4W9DnsI`7xlf%B9ou$VO`>$3oU1DA`!PM91;yh`5b4 zDB`|MZ^@0Jz#nWDFFK|?ENxpc(IHJtjL6Xy0K)|y!S1f;mw(p3Mfa<8e)12Vdw2Zb zEQmh>RS)zv0f`oY5Ec?lU#Re`s4b?{N?`~z6#z|Il!T*D7}!)2Ei_yb% zcVkA-Hgf0PHziJwfFXjBjBUAdE=AOseW9udfCC?p*H1<3h$>4- zJ!R1kh$y1hk{7=09R%D5{Q-DrNdbp~3xaz>Ap^6?*g~Bckezcr{9HsugJS~)txi29Yfc<^lQ zlG&+q`G;MzNL?5?yP|gfA57+oMdtLltdz%fqwE;%B=mR>$AtJ=3=p}rM*}w$ptG)P zy)md_4k&EoiNcx8?9-8vd#D)czEx(xey5d1VJek6Yw;`OoA)v((B=?KdMs$a@r)|`xxyREDD0XWiE?H=sKfdcD&F3K;JKbjAJF;fTU`{MS&Laq(vTh*KAq76TL;Kb zPq`Ttn&q&+<7V0x*SgGMjmh8_@9F9D98WB|y^eR~7gK^HdzC&RWDvCtN@I~@PBTZ= zh^TXe$mlG;{dS$6Ghx~6C;bO#E6QQhw+Yoo4o7YJ+_AHfd^Ql4$d zVFQOsqyMIDsa*iPUooEKZTi`Ek1^I_M4u8;J53))RkJX)Su%oQuqH~4Vc8P&IBs>{GJ_XFy&miS zB6dxjUtC3HW@09&rprX!oL}6YBUfRSWKixLgeV!KhrxFpB&P{L6 zsVG0~+Po9-`H7zBarUtgv?{kA1Q$!sls@cwDv3!KRW6srm!_ zZ8U`S&4E6W`#?bP^hk_ZO;`ZVEfa#LW)aD!uAq=u@3(2nwou{vY(3_gF**TYaGz0mJU;b z9=vQ+i%ov)whW+j98f^w&BT=$Z3TOvdx!gdDj&UwIA|``#$I`OgZ*<@$s-#QftF4F z8xvrIhd=&PoqLxOIN_kvpJc*~t621Xc7VmwmTN)Y3Y^H7tZYF_J&eIzDu^)iv+sfT z`Fq5Ag2V#uqW}BNznA=PQ7=;Q3mtt8I@>xK4J`U3$fq~V#g{xTJD9iBohhBw!-yQ# z9d@Dj*`f8=Ik{Cx! zwQO%b8KsA{wMGoglP(h)04**T;p!o)b>K6tqr=piwQN67VNbAyl{Vf(3bvS>Jw=HV z_od`)9$2<_nMXy(NK-?0zl@auP3ESrComFZs%f$)aPcKVV6kAc?jbN4GVH|r#Njrl zW_7h61Kf#?*7}*2>4M%oxD%3y6prr8y(9Mg!M!+;TUJE^Q^M(IVpR;fMN(@j{wV$i zas|+2`RmY7dvK_vNzuXQ4?5qqX`ZjLUv{5Q0+G(J=_RdGHOuA$X#VO+RTGbZO%puy z7hr-|9*9%UAqUHz78Fe3G2YZ?0Cr%#a*2u0ZpP;eu>P-luG47%=*(SDvT;H$Y47fG z!xX_Iwy{F_X@Is>+0$Z5gu268J>11$VVfRUc6X0ad^0*d`$p2!n;Y~4QWvR~AmfLs z`qYabbq&&Xf$t%S;eXDvj$mNR4oLz;_djX5qx=qXNPF+szC9x1&H|yjd10E#@DA`F zUJdtDML0@S!7iK-akYM);-%>Ox;_F?nnJ>UAd?rVlk(_*3`xlyn5MStcfSujadh&l zmigMt0^D;6TW75=zVpZXT zs=e(=bQa%R=JxVrY9%qxof;;=a{dPy}FpK4nj|sEW?=F~B=ZvFp-UrK1 z&VqW>K);byVa~~yh(C6UzthjeF&SSH2Yb^A&~gJ4gax{A@~&N3nV-qv@Cd$JKBNAE zICjA5jz>Qopf7;nf!-@~trSeXy?)o(K#319AZLRliDaZO*2t~(;|^0i`q?w8hV0d8 z+E_h3oL~z)Zs1Cld|Y^pw2l%?#Z35)n*ds%?>aZ;ZXksNQtZm$l4M4!(ZBuAV>*dd z@)r*@VS6sk&uu4%M_gfE0kHIGpcO9>XrNoKKb%jekK?7~#cJ%X%>DwnA|DhUDo%a{ zD`0FRc-;xk7f1#6;{-EVrApqX&aS*_^2U3jnFLsYY2!dA$E)4#tvv50ny4dHBsgjy zVtA$rE#-OqT?uv_J;!zQPF_Z|5DcbQYxxqyq^tbS5?ZU;ssn zMty&6&c%q{_O4n!u4d<_QZ^n>4zJ^p0?ViZmeH_cTBYBzp*xSoMY(Qw5xmcGG>mTt z2kXjNd`8C3z$RO5wQ&nU;Ag=r9>%qt#;|N>1BOoHU={Z_H^Ns!wN~+_y?{0e1-8U+ zckRT>iVP_GOh8`(QB6#GS?g$GPn`+b9aq`+f;w!prZ&o8hE`5D%oI+|-v|zJjR&SV zx`=Q}z4u(@2-K_Y@30m6N}pxejzcl(%PVn9ksQAvdaI=1HCN+)!Oh21d#dCE@9M}(>8if1Fs#d1^+w( zr94-%HT9ON9kCyrU07g|hlxfp($WNq3OKLw4Lf$IhI}*%dDL>JL1Fx|?76AhbF$~a z!&{WuE7gA)9qz|NW4OYZNOygis0B(leC`8FDXB3^o}r7U;L+3*HBA_j@18S2b8;kW zegXdGxV8ZXcQRQTAT|2w(fa0+FGYaa4>xcZ6JbaU8C|Vfc{;IH39DT%o)w@QFA)a4ugPz;<|^ZD*5Q3*Nhfa|~nb#mh|G zjB*hsA1(5w4NC4+fxFb#_1c}+@3v-1XxIx~3-@4yB)a~EE}XcBdf=3}0t>&stUQ?Htb-~GL zVFZIP8O+8?ug(L{p~Vwz_ZLj+x~Bk*OrxTUz{DuEFZ)B!%9qHV0Oj&URPMi0*#k2_4c9s2b$`Ls1)!z(7t@l15A*b>fvKbht-r+HLMOF z);_AHt#(*R^{BS0YF?v=#y>Xr1-ScohX0>843G-$fDLh>{oQ^1 zy-oy#K}R%?g{f;QXsIe3IigX^AC(IhOKdDQ^FVp{LdV?$+&q-jlvQPn&R;yObXZw! V^YG_)aM}W$HL^HWe8T1We*tsT$E5%O literal 0 HcmV?d00001 diff --git a/input/kinetics/families/Surface_Recombination_Single/groups.py b/input/kinetics/families/Surface_Recombination_Single/groups.py new file mode 100644 index 0000000000..71857262a8 --- /dev/null +++ b/input/kinetics/families/Surface_Recombination_Single/groups.py @@ -0,0 +1,162 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Recombination_Single/groups" +shortDesc = u"" +longDesc = u""" +Surface addition where two single bonds combine to make a double bonded species. + + *2=*3 *4 *2-*3-*4 + | + | ----> || + +~*1~ ~*5~ ~*1~ ~*5~ + +The rate, which should be in mol/m2/s, +will be given by k * (mol/m2) * (mol/m2) * (mol/m3) +so k should be in (m5/mol2/s). We will use sticking coefficients. +""" + +template(reactants=["Adsorbate1", "Adsorbate2"], products=["Adsorbate3","VacantSite"], ownReverse=False) + +reverse = "Surface_Bond_Fission_Single" + +reactantNum=2 +productNum=2 + +recipe(actions=[ + ['CHANGE_BOND', '*2', -1, '*3'], + ['CHANGE_BOND', '*1', 1, '*2'], + ['BREAK_BOND', '*4', 1, '*5'], + ['FORM_BOND', '*3', 1, '*4'], +]) + +entry( + index = 1, + label = "Adsorbate1", + group = +""" +1 *1 X ux p0 c0 {2,S} +2 *2 R!H ux px cx {1,S} {3,[D,T]} +3 *3 R!H ux px cx {2,[D,T]} +""", + kinetics = None, +) + +entry( + index = 2, + label="Adsorbate2", + group = +""" +1 *5 X ux px cx {2,S} +2 *4 R ux px cx {1,S} +""", + kinetics = None, +) + +entry( + index = 3, + label = "C", + group = +""" +1 *1 X ux p0 c0 {2,S} +2 *2 C ux px cx {1,S} {3,[D,T]} +3 *3 R!H ux px cx {2,[D,T]} +""", + kinetics = None, +) + +entry( + index = 4, + label = "C=", + group = +""" +1 *1 X ux p0 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,D} +3 *3 R!H ux px cx {2,D} +""", + kinetics = None, +) + + +entry( + index = 5, + label = "C=O", + group = +""" +1 *1 X ux p0 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,D} +3 *3 O ux px cx {2,D} +""", + kinetics = None, +) + +entry( + index = 6, + label = "C=C", + group = +""" +1 *1 X ux p0 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,D} +3 *3 C u0 p0 c0 {2,D} +""", + kinetics = None, +) + +entry( + index = 7, + label = "C#", + group = +""" +1 *1 X ux p0 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,T} +3 *3 C ux px cx {2,T} +""", + kinetics = None, +) + +entry( + index = 8, + label="H-*", + group = +""" +1 *5 X u0 p0 c0 {2,S} +2 *4 H u0 p0 c0 {1,S} +""", + kinetics = None, +) + +entry( + index = 9, + label="O-*", + group = +""" +1 *5 X u0 p0 c0 {2,S} +2 *4 O u0 p2 c0 {1,S} +""", + kinetics = None, +) + +entry( + index = 10, + label="C-*", + group = +""" +1 *5 X u0 p0 c0 {2,S} +2 *4 C u0 p0 c0 {1,S} +""", + kinetics = None, +) + +tree( +""" +L1: Adsorbate1 + L2: C + L3: C= + L4: C=O + L4: C=C + L3: C# +L1: Adsorbate2 + L2: H-* + L2: O-* + L2: C-* +""" +) diff --git a/input/kinetics/families/Surface_Recombination_Single/rules.py b/input/kinetics/families/Surface_Recombination_Single/rules.py new file mode 100644 index 0000000000..ae8982337b --- /dev/null +++ b/input/kinetics/families/Surface_Recombination_Single/rules.py @@ -0,0 +1,28 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Addition_Dangling/rules" +shortDesc = u"" +longDesc = u""" +Eley Rideal mechanism for a gas phase double or triple bonded species. +""" +entry( + index = 29, + label = "C=O;H-*", + kinetics = SurfaceArrheniusBEP( + A = (8.97112, 'm^2/(mol*s)'), + n = 0., + alpha = 0.54, + E0 = (20.9850987, 'kcal/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 1, + shortDesc = u"""Default""", + longDesc = u""" +Reaction 29 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2 +and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d + +E0 is Ea +""" +) \ No newline at end of file diff --git a/input/kinetics/families/Surface_Recombination_Single/template.cdx b/input/kinetics/families/Surface_Recombination_Single/template.cdx new file mode 100644 index 0000000000000000000000000000000000000000..fec8e122e77001997ba2ddfae199e929cd454042 GIT binary patch literal 3884 zcmcInU2GIp6h3!mwmZACr8WEng2KfDZK0Gd1%XAW(4qxtghD_YC~VuI9hmN{yQ^Ka zNhdxS?5<1;hCu08pq45V{{lL_@I% z1uP@&ane?h2o+$nh(sX@SW3295_Kd-=?dHuL0yMFu^D<1tAYAC?D-4zfUW_2sen#z zP{7Y`0R{Zlz{l@Npkb6WsN70J34-#4P(T^MDEUugSr@k(9aJV@#*i+$n1M)i>&l@U3!y57${WyT-JQBBw@jgjSZ%q8f5&IjkO7jQf14v$k~WIHq^K(VPeeV2JL0ebDd*H=eg^^D4x@#%a8TLW*nuzRWbNm_1;aSdbA4?-d^a_S> z8v-OkAs>b`p)Z5xs8;PxnL z|GqQVF3R>_Im-PsMsa6)>&hNvo5J1V)wSKct|_3pi$~~x6f}1<_T!NNw^uZY1MfHS zxXB>uh#m(z+hVA~`$U51G611r_&HZ5a3Cea5VfP8jb`YvL+dlUNgiVDq9kc=s zDEB^m6Lo_0Tc?u zpt&~+(aj@jP0#aee%oo-(kXWrt7{ncgAuhIcZ0IMcSDotc_#yVD#OmxvEZ+57PQTj z?eP~HStnc3!VGMhW@Mt$v5+C^z_DO?uqSLJ*j=3MX$+fw|MEbR9)|5O>>Ui-5o9B# z5=m&9kzogNumdpHtFJDEP4!jAB|}W7lA%4gr&xUMr=Ig{b|!vhoniR;^11uHAyq@- zQ?l-fPo=mAJ7`~MfxBKm&X?n|Kh845S)jQeVLy?he0^Fhc;htNXL6Q}{A8JKNBt_@=XrP*Wla{IVg7zPL5A# zn~)s%6N{vv+|z#3Vuszk&#{95P~QG-I3}|HY$!xEZr&HzpWVEjXHId6%*kan4<$kq z(!|4opezta{_Exe6u9qtz%6H+*m&(dUZk~uGwUCI921v5+rxP($2wntbL1}c%d_{D zXv%V860a;VCne)fGHJEgrrhEr23=(67J@%x{z8)8e>40aMF0*A0&wl8UA#a7Kso`~ q`u1+lX88XBQ0N{(0HfTaC`CvIy7^J1DyY+sCvSX61G@1JJpTX|+mo*V literal 0 HcmV?d00001 diff --git a/input/kinetics/families/Surface_Recombination_Single/template.eps b/input/kinetics/families/Surface_Recombination_Single/template.eps new file mode 100644 index 0000000000..4251b8615c --- /dev/null +++ b/input/kinetics/families/Surface_Recombination_Single/template.eps @@ -0,0 +1,603 @@ +%!PS-Adobe-2.0 EPSF-1.2 +%%Creator: ChemDraw 17.1.0.105 +%%Title: template.eps +%%CreationDate: 12/6/2019 11:37 AM +%%DocumentSuppliedProcSets: chemdict30 24 13 +%%DocumentFonts: Helvetica Helvetica Times-Roman +%%BoundingBox: 80 336 459 383 +%%DocumentProcessColors: Cyan Magenta Yellow Black +%%EndComments +%%BeginProcSet: chemdict30 24 13 +% ChemDraw Laser Prep +% © 1985-2018 PerkinElmer Informatics, Inc. All rights reserved. +userdict/chemdict30 210 dict put +chemdict30 begin/version 24 def/sv 13 def +/b{bind def}bind def/L{load def}b/R{null def}b/d/def L/a/add L/al/aload L +/as/astore L/at/atan L/cp/closepath L/cv/curveto L/cw/currentlinewidth L +/cpt/currentpoint L/dv/div L/D/dup L/e/exch L/F/false L/f/fill L/fa/forall L +/g/get L/gi/getinterval L/gr/grestore L/gs/gsave L/ie/ifelse L/ix/index L +/l/lineto L/mt/matrix L/M/moveto L/m/mul L/n/neg L/np/newpath L/pb/pathbbox L +/P/pop L/r/roll L/rl/rlineto L/rm/rmoveto L/ro/rotate L/rp/repeat L +/ru/round L/sc/scale L/sl/setlinewidth L/sm/setmatrix L/st/stroke L +/sp/strokepath L/sq/sqrt L/s/sub L/T/true L/tr/transform L/xl/translate L +/xc/exec L/A R/N R/St R/X R/Y R/aL R/bL R/bS R/bd R/bs R/cX R/cY R/ch R/co R +/fB R/fI R/fS R/fZ R/fl R/ft R/iX R/iY R/idx R/lh R/llx R/lly R/lp R/nH R +/nSq R/newdict R/ps R/rad R/rev R/sL R/sba R/sbl R/sbs R/sn R/spa R/tB R +/typ R/urx R/ury R/w R/wF R/xX R/xY R/rBg R/gBg R/bBg R/gry R/rDst R/gDst R +/bDst R/cpd R/Aeq R/Ath R/Aos R/Ach R/ed R/sf 20 d/cW 20 d/lW 20 d/bW 75 d +/wF 1.5 d/aF 11.875 d/aR 0.263 d/aA 50 d/hS 54 d/pA 32 d/sh F d/S{sf m}b +/dL{[hS] 0 setdash}b/o{1 ix}b/rot{3 -1 r}b/x{e d}b/CMT mt d/TM mt d +/SM{CMT sm}b/XY{X D m Y D m a sq}b/s1 1 string d/fp{T charpath flattenpath}b +/p{tr ru 0.25 a e ru 0.25 a e itransform}b/Wd{65536. dv}b +/C{Wd rot Wd rot Wd rot setrgbcolor}b +/setcmykcolor where{P/sk/setcmykcolor L}{/sk{4 1 r 3{3 ix a D 0 lt{P 0}if D 1\ + gt{P 1}if 1 e s 3 1 r}rp setrgbcolor P}b}ie/sg{D currenthsbcolor P rot seths\ +bcolor currenthsbcolor e P e P o s D m .001 gt{setgray}{P}ie}b +/sBg{65535 dv/bBg x 65535 dv/gBg x 65535 dv/rBg +x}b +/sRmp{currentrgbcolor bBg e s/bDst x gBg e s/gDst x rBg e s/rDst x}b +/dD{np 2 1 r 4 2 r xl 2 dv D sc -1 0 M 0 -1 l 1 0 l 0 1 l cp SM 0 ne{f}{lW 0.\ +8 m sl st}ie}b +/dM{gs np 3 1 r xl D sc 0 4 M 0 -8 rl 3.5 2 rm -7 4 rl 0 -4 rm 7 4 rl SM st g\ +r}b/dQ{gs np 0 360 arc 0.5 sg f gr}b +/dR{lW 0.8 m sl 2 ix s/Y x 2 ix s/X x xl Rr SM st}b +/dT{fp pb 3 1 r s 3 2 r s 2 1 r rm f}b/N 0 d/db{array/bs x/N 0 d}b +/B{bs N rot put/N N 1 a d}b +/SpA{gs np o o xl rot s e rot s o 0 ne o 0 ne or{at ro}{P P}ie +aR aL m n D aL a 0 M 0 o n aA n aA arc cp f gr}b +/SpH{gs np o o xl rot s e rot s o 0 ne o 0 ne or{at ro}{P P}ie +0 cw 2 dv xl +aR aL m n D aL a 0 M 0 o n aA n 0 arc cp f gr}b/Sp{/St x 0.316/aR x gs +aF lW m 0.8 m St 4 and 0 ne{bW m lW dv bW sl}if/aL x +St 8 and 0 ne{8 ix 8 ix 3 ix 3 ix SpA}if +St 16 and 0 ne{2 ix 6 m 1 a D ix e D ix e D ix e D ix e P SpA}if +St 32 and 0 ne{8 ix 8 ix 3 ix 3 ix SpH}if +St 64 and 0 ne{2 ix 6 m 1 a D ix e D ix e D ix e D ix e P SpH}if +St 2 and 0 ne{St 4 and 0 ne{[hS bW m lW dv] 0 setdash}{dL}ie}if +np M{cv}rp St 128 and 0 ne{f}{st}ie gr}b/Ha{gs np 3 1 r +xl D sc -.7 1.4 M 0.7 1.4 l -.7 2.4 M 0.7 2.4 l SM st gr}b +/OP{3 ix 3 ix xl 3 -1 r s 3 1 r +e s o o at ro D m e D m a sq}b +/OB{/bS x OP D bS dv D lW 2 m lt{P lW 2 m}if/bd x}b +/DA{np 0 0 M aL 0 aR aL m 180 aA s 180 aA a arc cp f}b +/OA{np 0 cw -2 dv M aL 0 aR aL m 180 aA s +180 arc 0 cw -2 dv rl cp f}b +/Ast{SM cw 0.8 m sl st}b/SA{aF m lW m/aL x 0.263/aR x aL 1 aR s m np 0 M + rad 0 l gs Ast gr}b +/CA{aF lW m 0.8 m/aL x 0.316/aR x aL 1 aR s m 2 dv rad D m o D m s D 0 le{P +P P}{sq at 2 +m np rad 0 rad 180 6 -1 r s 180 6 -1 r s arc gs Ast gr cpt +e at ro}ie}b/AA{np rad 0 rad 180 180 6 -1 r a arc gs SM st gr}b +/RA{lW m/w x np rad w M w .7 dv w l rad w n M w .7 dv w n l w + .35 dv w 2 m M 0 0 +l w .35 dv w -2 m l st}b +/HA{lW m/w x np 0 0 M w 2 m D l w 2 m w l rad w l rad w n l w 2 m +w n l w 2 m D n l cp st}b +/Ar1{gs 5 1 r OP/rad x{{2.25 SA DA}{1.5 SA DA}{1 SA DA}{lW 4 m sl 4.5 SA DA} +{lW 4 m sl 3 SA DA}{lW 4 m sl 2 SA +DA}{270 CA DA}{180 CA DA}{120 CA DA}{90 CA DA}{2.5 RA}{2.5 +HA}{1 -1 sc 270 CA DA}{1 -1 sc 180 CA DA}{1 -1 sc 120 CA DA}{1 -1 sc 90 CA +DA}{5 RA}{5 HA}{dL 2.25 SA DA}{dL 1.5 SA DA}{dL 1 SA DA}{2.25 SA OA}{1.5 SA +OA}{1 SA OA}{1 -1 sc 2.25 SA OA}{1 -1 sc 1.5 SA OA} +{1 -1 sc 1 SA OA}{270 CA OA}{180 CA OA}{120 CA OA}{90 CA OA}{1 -1 sc 270 CA +OA}{1 -1 sc 180 CA OA}{1 -1 sc 120 CA OA}{1 -1 sc 90 CA OA}{1 -1 sc 270 +AA}{1 -1 sc 180 AA}{1 -1 sc 120 AA}{1 -1 sc 90 AA}}e g xc +gr}b/ac{arcto 4{P}rp}b/rO{4 cw m}b/Cr{0 0 1 0 360 arc}b/Ac{XY D sc Cr SM}b +/OrA{Y X at ro XY D rev{neg}if sc}b/Ov{OrA 1 0.4 sc Cr SM}b +/Asc{OrA 1 27 dv D sc}b/LB{9 -6 M +21 -10 27 -8 27 0 cv +27 8 21 10 9 6 cv +-3 2 -3 -2 9 -6 cv +cp}b/DLB{0 0 M +0 0 -9.51 9.65 -9.51 18.02 cv +-9.51 23.22 -6.75 27 0 27 cv +6.75 27 9.51 23.22 9.51 18.02 cv +9.51 9.65 0 0 0 0 cv +cp}b/ZLB{LB}b +/dt{gs np M SM cpt np rot 4.5 dv 0 360 arc f gr}b +/whf{gs 1 setgray f gr SM st}b/blf{gs f gr SM st}b/Rr{0 rO M +0 Y X Y rO ac +X Y X 0 rO ac +X 0 0 0 rO ac +0 0 0 Y rO ac +cp}b/Rc{0 0 M +0 Y l +X Y l +X 0 l +cp +}b/grf{gs 0.5 sg f gr SM st}b/gG{D 32 dv D m 1 e s/gry x +currentrgbcolor bDst gry m a 3 1 r gDst gry m a 3 1 r rDst gry m a 3 1 r +setrgbcolor}b/gS{dtransform CMT idtransform +m D 0 lt{n}if sq n D +CMT dtransform idtransform +e 2 m e +xl +7 m 32 a 256 dv D sc}b/gLB{sh{sRmp +32 -0.5 0.5{gs +gG +13.5 0 xl +D 32 s 64 dv 13.5 m D 7 m 24 dv +gS +-13.5 0 xl +LB f +gr}for +LB SM st}{LB grf}ie}b/gOv{sh{sRmp +32 -0.5 0.5{gs +gG +D 32 s 64 dv 0.65 m D +gS +Cr f +gr}for +Cr SM st}{Cr grf}ie}b/gAc{sh{sRmp +32 -0.5 0.5{gs +gG +D 32 s 64 dv D +gS +Cr f +gr}for +Cr SM st}{Cr grf}ie}b +/gDLB{sh{sRmp +32 -0.5 0.5{gs +gG +0 13.5 xl +D 32 s 64 dv 13.5 m D 7 m 24 dv e +gS +0 -13.5 xl +DLB f +gr}for +DLB SM st}{DLB grf}ie}b/gRr{sh{sRmp +32 -0.5 0.5{gs +gG +X 2 dv Y 2 dv xl +D 32 s 64 dv X Y lt{X}{Y}ie m 0.25 m D +gS +X -2 dv Y -2 dv xl +Rr f +gr}for +Rr SM st}{Rr grf}ie}b/gRc{sh{sRmp +32 -0.5 0.5{gs +gG +X 2 dv Y 2 dv xl +D 32 s 64 dv X Y lt{X}{Y}ie m 0.25 m D +gS +X -2 dv Y -2 dv xl +Rc f +gr}for +Rc SM st}{Rc grf}ie}b/gZLB{gLB}b/Ath{Y X at ro XY 2 dv/rad x gs D SA DA gr + rad 2 m 0 xl 180 ro SA DA}b/Aeq{Y X at ro XY/rad x +rev{1 -1 sc}if +gs +0 lW 2 m xl +D SA OA +gr +rad 0 xl +180 ro +0 lW 2 m xl +SA OA}b/Aos{X Y M SM cpt xl XY e dv lW 1.667 m o o lt{e}if P D sc}b/Ach{5 Aos +gs/Helvetica findfont[1 0 0 -1 0 0]makefont 5.5 scalefont setfont +D stringwidth P 2 dv D 1 a/rad x +n 0 M show gr +rad 2 s -5 M +rad n -5 rad n 1 2 ac +rad n 1 rad 1 2 ac +rad 1 rad -5 2 ac +rad -5 rad n -5 2 ac +cp Ast}b/Ar{D 39 lt{Ar1} +{gs 5 1 r o o xl 3 -1 r e s 3 1 r s e +o 0 lt o 0 lt ne/rev x +D 0 lt{1 -1 sc neg}if/Y x D 0 lt{-1 1 sc neg} +if/X x np{{Y 16 div D 2 S lt{P 2 S}if/lp x +lp 0 M 0 0 l 0 Y l lp Y l +X lp s 0 M X 0 l X Y l X lp s Y l SM st}{Y 16 div D 2 S lt{P 2 S}if/lp x +lp 0 M +0 0 0 Y lp ac +0 Y 2 dv lp neg o lp ac +0 Y 2 dv 0 Y lp ac +0 Y lp Y lp ac +X lp s 0 M +X 0 X Y lp ac +X Y 2 dv X lp a o lp ac +X Y 2 dv X Y lp ac +X Y X lp s Y lp ac SM st}{Y D 2 dv Y 180 pA s 180 pA a arc st +np X Y s Y 2 dv +Y pA D neg arcn st}{Rc SM st}{X lW 2 dv a lW -2 dv M +rO D rl +X lW 2 dv a rO a Y lW 2 dv a rO a l +rO lW -2 dv a Y lW 2 dv a rO a l +lW -2 dv Y lW 2 dv a l +0 Y l X Y l X 0 l cp f +0 0 M +0 Y l +X Y l +X 0 l cp +SM st}{Rr SM st}{rO Y M rO rO xl +0 Y X Y rO ac +X Y X 0 rO ac +X 0 0 0 rO ac +rO neg D xl X Y 0 Y rO ac +cp f +Rr st}{Ac st}{OrA gAc}{Ov st}{OrA 1 .4 sc gOv}{Asc LB whf}{Asc gLB} +{Asc gs gLB gr +-1 -1 sc LB whf}{Asc gs gLB gr +-0.4 -0.4 sc LB whf}{Asc LB gs whf gr +np -0.4 -0.4 sc gLB}{Asc DLB -1 -1 sc DLB gs whf gr +np 90 ro gs gDLB gr -1 -1 sc gDLB}{Asc gs -1 -1 sc ZLB whf gr +gs 3.6 12 sc gOv gr +ZLB whf}{Asc gs -1 -1 sc gZLB gr +gs 3.6 12 sc Cr whf gr +gZLB}{0 0 M X Y l SM st}{bW sl 0 0 M X Y l SM st} +{dL 0 0 M X Y l SM st}{OrA 1 16 dv D sc +0 -1 M +0 0 1 0 1 ac +8 0 8 1 1 ac +8 0 16 0 1 ac +16 0 16 -1 1 ac +SM st}{XY D 0 0 dt X Y dt}{XY 2 dv X Y dt}{XY D X Y dt 0 0 M SM cpt xl +2 dv D sc +1 0 M -1 0 l +0 1 M 0 -1 l +Ast}{XY D X Y dt 0 0 M SM cpt xl +2 dv D sc +1 0 M -1 0 l +Ast}{4.5 Aos +1 0 M -1 0 l +0 1 M 0 -1 l +2 0 M 0 0 2 0 360 arc +Ast}{4.5 Aos +1 0 M -1 0 l +2 0 M 0 0 2 0 360 arc +Ast}{2.25 Ath}{1.5 Ath}{1 Ath}{2.25 Aeq}{1.5 Aeq}{1 Aeq}{OrA 1 16 dv D sc +0 -1 M 0 0 l 16 0 l 16 -1 l SM st}{5 Aos +1 -1 M -1 -1 l +0 2 M 0 -2 l +Ast}{5 Aos +1 -1 M -1 -1 l +1 1 M -1 1 l +0 2 M 0 -2 l +Ast}{4.5 Aos +1 0 M -1 0 l +0 1 M 0 -1 l +Ast}{4.5 Aos +1 0 M -1 0 l +Ast}{gRc}{gRr}{Rc blf}{Rr blf}{Ac blf}{Ov blf}{Asc DLB -1 -1 sc DLB gs whf gr +np 90 ro DLB -1 -1 sc DLB blf}{Asc gs -1 -1 sc ZLB blf gr +gs 3.6 12 sc Cr whf gr +ZLB blf}{Asc gs -1 -1 sc ZLB whf gr +gs 3.6 12 sc Cr blf gr +ZLB whf}{Asc LB gs whf gr +np -0.4 -0.4 sc LB blf}{Asc LB gs f gr gs SM st gr +np -0.4 -0.4 sc LB whf}{Asc LB blf}{Asc LB gs f gr gs SM st gr +np -1 -1 sc LB whf}{Ac whf}{OrA gAc}{Ac blf}{Ov whf} +{OrA 1 .4 sc gOv}{Ov blf}{(Rac)Ach}{(Abs)Ach}{(Rel)Ach} +}e 39 s g xc gr}ie}b/DS{np M l st}b +/DD{gs dL DS gr}b/DB{gs 12 OB bW sl np 0 0 M 0 l st gr}b/ap{e 3 ix a +e 2 ix a}b/PT{D 2 4 gi al P OP D 1 sc +o length 6 gt{P 6 g}{e P 8 dv}ie +D lW 2 m lt{P lW 2 m}if +0 e +0 0 +3 -1 r s 3 1 r e s e +0 0 M 1 0 l +0 0 ap M 1 0 ap l +e n e n +0 0 ap M 1 0 ap l +P P}b/DT{gs np PT SM st gr}b +/NH{lW s D hS dv ru +cvi D 0 eq{P 1}if/nH x +D hS nH m s +D 0 lt{P .1 s nH dv}{nH 2 a dv D 0 xl 2 m s nH dv}ie}b +/Bd{D type/arraytype ne{bs e g}if{{P}{{{DS}{DD}{gs 12 OB np +bW 2 dv/bd x +lW 2 dv e D NH e{D bd M bd n l}for +st gr}{gs 12 OB np +lW 2 dv 0 xl NH 1 sc +bW 2 dv wF m nH 1 a dv/bd x +0 1 nH +{D 1 a bd m o o M n l}for SM st gr}{P}{DB}{gs 12 OB +np 0 lW 2 dv o o n M l bW 2 dv +wF m o o l n l +cp f gr}{P}{gs 12 OB/bL x +bW 2 dv D lW lt{P lW}if/bd x np 0 0 M +bL bd 4 m dv ru 2 o o lt{e}if P cvi/nSq x +bL nSq 2 m dv D sc +nSq{.135 .667 .865 .667 1 0 rcurveto +.135 -.667 .865 -.667 1 0 rcurveto}rp SM st gr}{gs 12 OB +np 0 lW 2 dv o o n M l bW 2 dv +wF m o o l n l +cp SM lW 0.8 m sl st gr}{P}{4 2 r gs OP/rad x 1 SA DA gr}{P} +}o 1 g 1 s g e 2 4 gi al P +5 -1 r xc}{al P 8 ix 1 eq{DD}{DS}ie 5 -1 r 2 eq{DB}{DS}ie P}{DT}}o 0 g g xc}b +/ed{gs cpt np cw 2 dv 0 360 arc f gr}b +/SPe{gs 0 e xl 1 1 S dv D n sc CMT currentmatrix P lW sl 4.0 setmiterlimit +np}b/ws{Wd 0 32 4 -1 roll widthshow}b/blank/Times-Roman findfont/CharStrings +g/space g d/mv 256 array d/NUL/SOH/STX/ETX/EOT/ENQ/ACK/BEL/BS/HT/LF/VT +/FF/CR/SO/SI +/DLE/DC1/DC2/DC3/DC4/NAK/SYN/ETB/CAN/EM/SUB/ESC/FS/GS/RS/US +mv 0 32 gi as P +mv 32/Times-Roman findfont/Encoding get +32 96 gi putinterval +mv 39/quotesingle put +mv 96/grave put/unknown/unknown/quotesinglbase/florin/quotedblbase/ellipsis +/dagger/daggerdbl +/circumflex/perthousand/Scaron/guilsinglleft/OE/unknown/unknown/unknown +/unknown/quoteleft/quoteright/quotedblleft/quotedblright/bullet/endash +/emdash +/tilde/trademark/scaron/guilsinglright/oe/unknown/unknown/Ydieresis +/blank/exclamdown/cent/sterling/currency/yen/brokenbar/section +/dieresis/copyright/ordfeminine/guillemotleft/logicalnot/hyphen/registered +/macron +/degree/plusminus/twosuperior/threesuperior/acute/mu/paragraph +/periodcentered +/cedilla/onesuperior/ordmasculine/guillemotright/onequarter/onehalf +/threequarters/questiondown +/Agrave/Aacute/Acircumflex/Atilde/Adieresis/Aring/AE/Ccedilla +/Egrave/Eacute/Ecircumflex/Edieresis/Igrave/Iacute/Icircumflex/Idieresis +/Eth/Ntilde/Ograve/Oacute/Ocircumflex/Otilde/Odieresis/multiply +/Oslash/Ugrave/Uacute/Ucircumflex/Udieresis/Yacute/Thorn/germandbls +/agrave/aacute/acircumflex/atilde/adieresis/aring/ae/ccedilla +/egrave/eacute/ecircumflex/edieresis/igrave/iacute/icircumflex/idieresis +/eth/ntilde/ograve/oacute/ocircumflex/otilde/odieresis/divide +/oslash/ugrave/uacute/ucircumflex/udieresis/yacute/thorn/ydieresis +mv 128 128 gi as P/fSt 50 string d(ChemDraw)fSt copy P/fD{D/Symbol eq{ +findfont[1 0 0 -1 0 0]makefont}{D {findfont}stopped{/Helvetica findfont}if +D length dict/newdict x{ +1 index/FID ne{1 index/FontMatrix eq{[1 0 0 -1 0 0]matrix concatmatrix}if +newdict 3 1 r put}{P P}ie}forall +newdict/Encoding mv put +fSt 8 fSt length 8 sub gi cvs length 8 add +fSt 0 rot gi cvn newdict definefont}ie}b/ts{gs xl ro 0 0 M}b +/nl{0 e xl 0 0 M}b/tx{ft e g e sf m rot D 96 and 0 ne{ +64 and 0 ne{-0.5}{0.25}ie e 0.75 m}{P 0 e}ie +D 4 -1 r e scalefont setfont m cpt P e M}b +end +%%EndProcSet + +%%EndProlog +chemdict30 begin +/cW 40 def +/bW 80 def +/lW 20 def +/hS 54 def +/sh true def +719 SPe[ +/Helvetica +fD +/Helvetica +fD +/Times-Roman +fD]/ft x +1600 6720 M +9180 6720 l +9180 7660 l +1600 7660 l +cp +clip +np +65535 65535 65535 sBg +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +20 D sl/lW x +5379 7178 M +4673 7178 l +st +4817 7238 M +5523 7238 l +st +gs +20 sl +5553 7188 5553 7188 5553 +7188 5378 7188 5553 7188 5553 7188 5353 7126 5378 7155 5378 7188 5553 7188 +5353 7126 5353 7126 4 5553 7188 129 Sp +gr +gs +20 sl +4643 7228 4643 7228 4643 +7228 4843 7290 4643 7228 4643 7228 4818 7241 4843 7290 4843 7290 4643 7228 +4818 7228 4818 7228 4 4643 7228 129 Sp +gr +gr +0 6755 7004 ts +0 32896 0 C +64 +10 0 tx +(3)show +0 10 0 tx +(R)show +gr +0 6167 7604 ts +65535 0 0 C +64 10 0 tx +(1)show +0 10 0 tx +(X)show +gr +0 1657 7004 ts +0 0 65535 C +64 10 0 tx +(2)show +0 10 0 tx +(R)show +gr +0 1669 7604 ts +65535 0 0 C +64 10 0 tx +(1)show +0 10 0 tx +(X)show +gr +0 2259 7005 ts +0 32896 0 C +64 10 1 tx +(3)show +0 10 1 tx +(R)show +gr +0 6157 7005 ts +0 0 65535 C +64 10 1 tx +(2)show +0 10 1 tx +(R)show +gr +0 7357 7005 ts +65535 0 65535 C +64 10 1 tx +(4)show +0 10 1 tx +(R)show +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +1804 7043 M +1824 7043 l +1828 7379 l +1808 7379 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +6420 6937 M +6420 6917 l +6722 6916 l +6722 6936 l +cp +f +gr +0 +3078 7269 ts +0 0 0 C +0 12 2 tx +(+)show +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +2226 6881 M +2226 6901 l +1920 6900 l +1920 6880 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +2226 6953 M +2226 6973 l +1920 6972 l +1920 6952 l +cp +f +gr +0 +3821 7605 ts +65535 32896 0 C +64 10 0 tx +(5)show +0 10 0 tx +(X)show +gr +0 3811 7005 ts +65535 0 65535 C +64 10 1 tx +(4)show +0 10 1 tx +(R)show +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +3957 7045 M +3977 7045 l +3980 7383 l +3960 7383 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +6267 7045 M +6287 7045 l +6290 7379 l +6270 7380 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +6339 7044 M +6359 7044 l +6362 7379 l +6342 7379 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 +0 0 C +np +7319 6917 M +7319 6937 l +7018 6936 l +7018 6916 l +cp +f +gr +0 8176 7269 +ts +0 0 0 C +0 12 2 tx +(+)show +gr +0 8906 7605 ts +65535 32896 0 C +64 10 0 tx +(5)show +0 10 0 tx +(X)show +gr +gr +end +%%Trailer +showpage diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index f8acdc5ffe..51237aada5 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -88,6 +88,7 @@ 'Surface_Dissociation_vdW', 'Surface_Abstraction_vdW', 'Surface_Dual_Adsorption_vdW', + 'Surface_Recombination_Single', } # Surface chemistry families that are under development and not yet working well. From 978ecc69dcd8f0f96546505dcb3bd30631672a9d Mon Sep 17 00:00:00 2001 From: Emily Mazeau Date: Fri, 6 Dec 2019 15:55:37 -0500 Subject: [PATCH 09/28] Adding in Surface Adsorption Abstraction vdW family This is for the adsorption of a double/triple bonded vdW species to the surface while abstracting a functional group from a single bonded surface species causing it to become double bonded to the surface. This is from "Mechanism of Methanol Synthesis on Cu through CO2 and CO Hydrogenation" by Grabow and Mavrikakis doi:10.1021/cs200055d --- .../Surface_Adsorption_Abstraction_vdW.png | Bin 0 -> 12432 bytes .../groups.py | 186 +++++ .../rules.py | 49 ++ .../template.cdx | Bin 0 -> 4539 bytes .../template.eps | 706 ++++++++++++++++++ .../training/dictionary.txt | 0 .../training/reactions.py | 9 + input/kinetics/families/recommended.py | 1 + 8 files changed, 951 insertions(+) create mode 100644 families/images/Surface_Adsorption_Abstraction_vdW.png create mode 100644 input/kinetics/families/Surface_Adsorption_Abstraction_vdW/groups.py create mode 100644 input/kinetics/families/Surface_Adsorption_Abstraction_vdW/rules.py create mode 100644 input/kinetics/families/Surface_Adsorption_Abstraction_vdW/template.cdx create mode 100644 input/kinetics/families/Surface_Adsorption_Abstraction_vdW/template.eps create mode 100644 input/kinetics/families/Surface_Adsorption_Abstraction_vdW/training/dictionary.txt create mode 100644 input/kinetics/families/Surface_Adsorption_Abstraction_vdW/training/reactions.py diff --git a/families/images/Surface_Adsorption_Abstraction_vdW.png b/families/images/Surface_Adsorption_Abstraction_vdW.png new file mode 100644 index 0000000000000000000000000000000000000000..7c07e1c060f8f709b3e3fe0dde53db8dd365b478 GIT binary patch literal 12432 zcmdUVXH=6}_wR$E4uhh?2skuRQRz+TCa5S12#P~5L8&TTT96QQP(+Z3Qbd|%5T%7? zfB*?95ReiWg@80ALWCd)F$5A4?s?Fe^}g$_`(O9N{c_J*Bs_V}*=L`9e!HB#PvRMC z^DV#r{woAQTTY!cvxT4y>fry*Z5zR7Ym0LO_!9O#a{34)bn}t+mkbnm-gv>%+-!BN zi8ykG!7n1gC!MZ9kdWHi-<4ZafDW`N?9}Pwo9LT2iXQxJyHTAH1ZmoxGCT4|)Q7Jl zhi&&bWomf@n%C)WuRcV7E#7p1>>=WjB4Qb*^hl{m{I=4g#i0Z0kArk=o6)X zA529PGyZ*m)b~2C`}e8(?*FfYl7igwP0uM8q&$ zOQj1w1@+9!BAGpn(bp%2T#}`vP)K7&Q1=kwHerf=NL(W*s6ICT9|oGD_#t1Ul7&06 zv!mW;co=3iFER2{wb1CD^n7e9mfVo6t?KlQ8ebNb8?NfPu0AvUQnpA&))_QLPUJpT zu+tNvp+t(sDtK0TFLj;X8ye`mQ{o@m9(8{@R3{6!p~&NBb?2uAi0;V=??$?JL4(hR z27jfz#Ox-;_o_|;ft)8I7K@u-&=FV37D)@BbS&qx4tM#439a{siePL6N$ z=kuv=BbfUf`@LK0pLv%iT;sQ+M@!VQ)ybLr9iK(T+Lw1(Jm{hc#Ra5`V;w9E4bjnD z*`FBYz9#xek>nO9bb2da46cg_Pkpp3kWb9Xs!dOH6EA;c9FW+ZP33%}3U@t^LWgV@ z$?7t*f*dKVE6H8VHVUPTx*0HYQ>{N_ffO>tr#Gw`=eBZjyhbhI3hVpKCPVU2|BWl| zHib;dNl5Hstb0ut<1{8FC&!VtVIVKO>zHxy6K|JsPlEWUy>4%%)2XcnIXSeh=C>o8 zI>pt52D(?oG-blU6dqE$D;7Q}%1_jCiKk<*qo~-Jv?vk&_QZ6hfpuiM7Tu(#^!q0IA6o~m0DN*dzcf*)G-GQiRt#x_5j2vG|7(7+U(ir=n*k%P zqdD5r-rgxADn0RjUH7|;TUktV8ckf|u`xS5qanYaFnW)r$GGgGH1wVOJM%zIjT_nK zr2fF?*ITu$ zoTY^zQ&h8&xqZVWmzpfAP=Cpfx8|t48mGrfQsPL7`f)UakuCWRBBbwt0lX85L=bl5 z-3q_A!oSNhVQ{)m$Bsmcd_O*9GDaxxEMpyqT04n8`LZQXCc14J(iV0;*GHb*>4=y2 zqs-g4uY9$24;~)(PIwn$`6*Mv(T=c~qKz~S z5Xl%cy5MiTQ}>fvq`y3gtvzG2@x38I$#L>dZN;otPCf&WxRAGgrhDZ?uFuhaJ|@|- zJ~rO7r{8%S1R2CT;@fx+S4(1Ex>3rKY1t7YuYYsYU_|PQQ8UJh#~g|s8vG@5$~D%F zJhX`qv`rNM7+i9BvGAupFIZEbTP-EPPRP?*iZV z_0;lm8TGF;TZBZzVq@@5edm6WCh4b>-Sm}}L#i&Z0>wnLW+rpQKGq};Ef#DtDHXFo z)H%JcqUy5I9fmh^kB33E);cI|_GLiM*b334|LW+NXYK*o)&4AR?yQ6Ys_wk@hA2qCF^-XQ$+Lp5TpOemlM@ps8mc&N!=? zsyK$-mvJaJ*IShRH6otSP8(a@l5}!rm{VL{bTa1f@M`KWX+sh+dmeQow=E~^)%;eq zKwn-a8t)@7&YvASRd<=iS^*nup9KpzG*XIjsNW(F;$@J7SaTGA$!l#0mmIU>i%XGG zqNcotz#E8*qf1>GV=!==K2^6g);rf++~=&Jxh*yKZ^`^I!A#^~5#n7|-E!S1Mlsz^ zLXD~3RsVp&bG5my@v>`wA{9#LZ6W$plIl(}5;NGQHBNPvQ&oQt53GM5h2?PA88QLJ zEeqs1BcYCzGhD@WeO6YTV^UdBSvVHwM3s&YwuMI|<2ZeNCYz+ImfwEq8p8*aQX~xPs4!2)X{57=p=!#X-#y^qDxA{`r`D>DV#JhAb4VQ!F+>?i30|=Mm~q zw1A`GIjd1D+c?D38+a{)&wxXVzV0o+T@;+}RB+s9FVDQ;N17wtFcV3Yz29)2rgkld zCM&ucxbRA9tx0UkcxY>>d(=3CDxE#gKV$qy%poenm@qPW=|*?(L4AWxpVV&; zSb9iChsog<&IEUs4-hdnmb&l>4Mvu$RDOKTn&q%oOgW2@!WFSQKq(R;%gp2 z9=hnY6QUqod2C-p!x8sr7>PrclhK^J&#OKt03zM8iywlmV;H zZA=c6>8S5iBW^DfVmM>tvI+leEQacXpA%UX+|$8z^y1fdYz}bKm78Pty%Ja7bEbRiiK@zxFqKyem)ZF)*(0mh z%8H6AO(_uzSF)~sA9Nzbw>7`+N*R)Tu(js6SEJnt8L4sTtHp9dPoTRm0@0d+Ckb+w zmTs|zXyFd>kvfU_=SG_@6(7VzNK)(TlUTo7-q_aqB1k>?o;`ql`EAG5wi_*zt^D^^ z<-=^u-#DDXtbo1{Med+4lze$XmwBU~^;7R8^hczJ)ALt3;i&odp84d*m9#+i|k^>wK51`%Y_wk>FQx!lQX zs?G%Uusfx~D`o0K^GZTVh_|SiE^3fqeCYepnn9Ik%hAWY^Va+C*DQa>EH-=fYEquA4zWR0oWrOAPTx_czm-jz zn`3U!>%4OFf&kI05&f+zGOxXvIf+?u>-rOi<3~hi*(^D!KaQ?R{Htlnk>=_~?$=*6 zn8^-u=^@r9H7$G%sPS}vuyv%;LQULm>gh^L-{v?4`Q1%1(a!z9nyl}YzQV9!aoT|8 zWcDzwp~cEc%Nrg}j@{4BUW&FWMdangV9t}i@azMwz1Qzpm#pC||Av_HQp*U5lgTP* zjzTXlFMZxCzQx8`Q1`fC@U@@+!_wr=NC;Zo<8qy*YUne;!K=K_&xx@wYiN|Sygor| zo{+6^q_sB}`%H8scMOR?xcS;7q5ME^@GTCFp?X!raz=KXw|Izb2+0iBd{@}XbE z!H)3zKD#H+JYamY=}Nivbp!gQA|CajA3gC3nz85595z{3%SQXm3=YPsdh1!{5ZoLa z8k+AUVAMNb1$q^!?A4PA&%R!iw2$iQ&9#J{3g zrY!5h`xWE9h!sWq{it&NCFp&YJaI~O4>+M-d@0;v^&B{k@RU#0!lUUW?{^|K zrElVCr-3h)^JE$5kg$45^hmx&C*fcceJ0Scx2add8Q@q8Zc@eZRV#m<^-L&q;f zE9YZzlk4wQ1OzL4FK@}itTx^twcmKW+}wQd^OirIKC$2cOD6VVMDCeip{9_xW+jvS zQMFwa78|%BNy3&PhR4!mmUJE)&2X-7#;_WaT_w7CcRJRp>%z$=r-g-}b%% zA-!PIcHLCG=$f4qZCJpMz+%Eb-p=sfxBtWZ*BP&zhl!bP`8LQ03`q9x%H|5iv5(gS z?v&m*`}f;lpg8{X{bG8mFKi0M)yTUwd~X4pls`7JEh2*8wyBb^to8Y}WzwjF4t45j z12S#H6>IC=so&Ua-HKp0IJAq%4`^eV9zE3bDIAMY>J8nt@MmcF4t=$K5~Xj>`%f~^ z)n)IEWaIc*}rEK#EG zM)hNA>3z?y=LKy(+g(4&&{wq|8x4#YCZG}D(LI>gTbn|r1YCI?#j)d`lOhL%)Y23RI@sky6Z^9g@xc>C8R+vFGx0 zSaz++D2+7U*Pt+x@$KljVd@vITEql5x}K*vsQh?mCL{U;LR0kA3X62Qu^^&50o(fN zn2Xel8dH>a-YTDln6>PiBR4jN^RJvAUF7IGu$H7*G4FUzhI8QT9n)9`tS*(hY!pJC zD(2`SsjTI$<-0p{5@N9gUc5rw{4|B@bKk5Z@A;LbN{A&PqQ$)zh{reN@cTw)Up+U|%yF7D_s8PMs zfp#)|h*0@KFI5x&wB~R(@2YDir}0oG5JMxfG#P>h3JFnF>OxhT-QBy5W)K<*7UKsf z$`boM-RJ^@fJx0~`%dultQ!0^!WazlSI*JVv4QFf?%Dn!qY3D;`-AgF@5kN{sADQR zAqxQbq4GYj1LgH47UyQi(adgE!)hAY{H9l9{B+3Pd+VwV3G6N#arLVz>!#cHu3KsF zxTul*m3Mt67#v_P-@sY1*3T_iC%dHI>z$L zSZA4YncSs6--XuKX`l$lR@sNj^sB^MiPc&kl3`~#a}GQHkR7Iw$#iYK3#^VKt!>Ge zK0nD%wZm$9w0FohpG_L^lYe0==IMz;^P^}MU#nm#`S^4^g zkT55gQqOFWwUA;ye8FQDm-Xu_Ig1^wGUF6FZfvZ*Wjg#?dNb__TEI6~mXg|j3+&0v z(T%%RZdYyX(7Ww__3+ahy*_LDfxLiu-O6X*>exw$9{1Si?lYXl+3=9FX@QlOze=Np z;IBSlY#v!zX&|NWE_PY#qOs}{TeEW`2~(z3DTuu*C!cQ|AkX6Qd!18W>nSx|JFi6* z8Yr+jP*1$wQr`YqtAL#?ayi>RaMVue)J=2Ir+t3jAe`eb?#whlatFLGeN$Bx$6TdX zljB=`#=U8C)e4ggSbMDYC0vxt6ZysI$X$9RHNJJZxuas=NqjL3N&4S?+{yiL(yS+I zDhyk|w_M(A5SkFO@6n;dCe1A0DopwZoPBTI-FG9`t*cwRh3il2>-Z0e&kaaeMb58c zZ~cs4dKBJW+-oq4(7*}5?E_(pz@LD(AK#wod$f(Dnsg-Jsxb9qEpAPU%uW`FNwT^Y z`z#s|)D~VjmL-BrJ@YkICRjGb7gKfWiIV7y=h5UrM@f=UT*&hxYCK`;;JP~vy&p0@ zrkC2ax}bLj8U)qTqodN1+;k6Ohj6RnODzlMo#2e4eJj2l#NFb`EfZS%Qnd_`;4FWj z#U$ZPwlzJLhFFm4w|t($p!&>`h5U=gnAzg$%eIZ<;7t0)!S3t}d>U2eNY|F#+4jzV z&86&r^@r%w2$-yC=I;4Woy2%x+>_7lb+-m7vWt0d4Bkr=?MbafiXb664bSdE5(OdU zqC@r>LR_lJCXYn2Sl8T#hjp^Kjh#*hnza zuSi+hIDng_>DyJy#vglGzMklrx4vh8HX&nU#yeooAjcD~VsziUH{T}s)g>N=ni53} z<8M$oibp2d0t=p@O_6#u40>B!GCVMuaN7AtR*XGw&$33>Ty7kaZzW|T_qgoh>d-|^bD9rW% z5(qsXEvBX_yrC%?#6)Y!UvpolUE>?UzCkm%TG>{rNy0o6@oCe?+A!Foi9=9Iw?AQt zDJ8XkKggS!91h1k1AVm+Aey#qp3w3yUIU>v^?WVSW=Y6EV+0>$u{Nu%-TwUw3iET` zLhWyk(R@W^Z_AJ&DEJpUC5?oN;-ViJq1K@Ecm;AAH^G%N4{szX!^?n9*uW7H$Ob+e6X^?y6)zG>xzYa#UQ0BLOt|@59Jfqq zW3$KcmkU73H#zm69T_?RJLo?4#kFp0AK!6ngMa?;KP1Sk7-CX7d66U9^;$9 zY4|1&FX)}*8F*q|m708h7ZGs`g5pLh5n0t@|0b#-KgG3G!`&e0OCkP!sB7)*gyIBF`#FwxVqtP2Zto`sNF`re~DlU z!VMs3^UXVoFh#i#LkMcB__wBDiHQlrfE|Uxj{V2P|5aINdT4D^j~=P2I!1nCX8A8& zkJD08BMoK$@k`w3|6X-SKH*TX40bL~!g zy5$4m057xm$F{_seeOWWv64jcrd3)C3#GBEDe)aB@`V^sJQ#n%2IZU9?nE zgR>GdvZCsWtV&{{ZfQ$s>TcJS(5kZC2h;T2|C8o+7yH3byFq6Y2`#{1e24#W!HO(> z#4Qzz$E>%6Hk9jS4X*z_Y%|99nwY8BO|pDNXi3|2U&NQziso}=MQI)wSE&< zUz3r+x~yQd-{6InDdkrGBYEoWxYd1!&d(#sU-6YLM@HBKAp`^lUI6u)dDQCdC_W7@U8VDENlvd&R}x0L zEs(oosyMIbFbk-$Bdz5)rgO{vEUo^MIOSBh^6-zwZMvIi0=e;Ou*FCLd6mgcCbF|` z?G$-X_exbllP`dEbx$W{3a8W|Kkl&E9wKYFAh0E9Pjtr%ZjA=#RG9X0M66 zTR3Za@P+5UjJkg+8HY_J03^Bt8Y(yo6kR z$IgP{2i3-BU@*beN)JD-VOpe)ey zePcs&ZE=*6{x3D9s7Wr}pO8&EXRtBl+7FHF7Z=Gy(~T(<%E_iqnZYh$s~uV}q@Nc@ z)(#=ghrASvahe}HanK`t4FTXy^0DDZ-7&``Y`vutZ~1snN6pdo4mbqbV`6IJ2oV)MeQac zR{K^sSjrM=wGS+U66hea2WBeerx}S>7T2z7iAurYQsV}#8XAbVwO6mARv6g+G2ER~ zpd&~G?diSubepJFKxyE+uuHGtX}Ox?oRZE(r^o8!t0iHBR!yB1sz9xYb87?29V3oT zZ%xdQO-)GX%ky0uar1z<*4P-m*Xy3=UXQ%IR=UqRAH--)cD9vpX+G?;fJS(|BG%&3 zUud~qVtiu9N-uk@UfhIexl;%19LoJdL*pIopuUmO)};k;Iw`^mPu%_+JT#8<6VYdr z;yY+G>A5-26&7`Adcr%|N%6{%MOtJeTap3yguds(u2f6fIeA@^qIc56s5Cm=bFYQF zYct(PbYW$#V|Zj@o(O87O-0QUAi%s!3#bbrd}Tt#_u)$P`fZ8wb91Q!z3f4dMc^3; zUD0{rP}C{h>9gDC?c0p|rwDp;Twtd=9Pe&|zSO(gB%15huB(3vyDkv*n2xsL<|mX| zhlZ9e5q484c)Yfr#2QGTFETsSh2nO=8wq7UcPQx;?)Xue9O#^ydh8Cn)ABTN9!v(b zCR$k;s3&jb5v8QGXR)63{}mwo0Zf@%$AkU_U^#xYI3utfH~i37F(Yg=Fr_Cl+K^!v zW5G*cO_BhSfqK@diQo`ZDmkFY=bKICUrvT6NWfP33nwl0=zSV`8 zm>I6szpqk;DCV%=$xr+bF_GaUrS&X@!ML93HRz6o^bZENQ;LDfJv;W{;=c0g3}u0F6hg{rbEk zFn=jWg?CY@^ItwGwi2Mf)SKFJ&j$suF(s?Q&*j z#h=A#(yJ@F0^Ty3k5;z)#s~pB8`lNo+sdqiz%eSgp(JSWJ}lK_Tj5>4zVlx=b6f}A z@>-I+{cbX;iV2)0t9FWtO#c9a(l|UkvahZ@)06Nkm2!H`Gf>`eeaJ8T+EW17LEVL+ z44Kj@<73~^=|$I$@zI)^D5R>?O~79qmJ5o?H8s*z*DYMGD*?tUK<&vv#ksP;)}lQz zQ{Q4nYXd}-GJYvwz=YVfh;cTKT!A`%Js zxf$4J)^2MtXnyf7z}sOB9P6;xFwgEX8<7i=^yNVqr?Kj?IuL^B9UR*oGa~mKgzEhf z=STWdN*dy*zkck3l)WE?UA;QMx*D5OQF`1|Fsz}u^{P7{T`oEfPPdQdxRoU3*h?(R z`LP3UQjHH-Do=noF(E-3%fHR|yh#dr6!am&5wmf31$}B(qctDtxxzPYExJAbRUJf= zT(PpgzDNso(Sx9T5dLA^pCd2G-IcU@vO_yK3B{d%h==M-Kw<4JpEALwImu@hdjUJ@ zN#k>$g?F{=b*?n^*+*_{S^EAPz4Gs32*QL%|1LG&b!QLy$mr&Sm7$zB$C7tG{~X>s zJ$@ZwxnQ#|DWAXMs)->Rv*{W`2D(}AsWPybfWlm2*EWp)eKm6uS8t+$&({Z1j}ar2 zF1oQU!)8eOF(KCpEi^i8aIfI2?wPg_Js#I!>(-F-`9g1r3rhh70*5Wqdg+t^(I}s) zU(DncI4mxp+*2T+Or&}!YkRXsoM~#Xx?Ctvw6(Yxd;QtFTA^TIS_g$7 z%6`jn%G2SBzBHi|87V=c1_;YPL*eM;}uzD3Q;kp#9}DX)ZT3aUFCv?2Cdob4g$^y3hSi*`(XP9UNrb zNjXkOI7gO*#ugUx48Y~D0BbIqWgsP0ZwN}MY`wYc9g^vfQ;D$2V46|Fdq*5reu_qu?zoBpC0ZDW3hd;e!Htogl z{}Ay!H@9WLJ`}ln6@gcF+1x;yoo)c~^^l#MV}Yt2j&{*< zx}%!O#-E#3VrJ76(buq7>xWp>I0g;hLJcJ46PSN(e$Y*27VyFBk1i*;2RTl}EJ^|F zz{jS|kr0@MYsiSHb-;`pd7?mxj(0>cTB&X%xMh z8jOe;5Y?lx{s1KelF+_x`mKYOL>nAg#~M{^hnP zx(@ncEyxXYk3%BOP5+L~-3IQLC26a==v%U=J|Wk}Hb+Gix`&e0KepR)1C-eN?;CW_ zN*slyHazK)7z6+>3J0ClJ7>9*1GGag#e6N@Y8D)8!YP$9JBzFLQBhulDl2@<>YM~L z@CPQrVW|803U73{sduxohTIf;XWGW|n}9k0X}RWb6&e zUG&g&payYvTQHa_CCrB^&N{(N!mQurHJ#vH1v;T6%a(JhsnOQc>|`13T8|?@d-eTg zHC|N;5DRQ~lmoA9c)pKp3S<7JcdVNSyVezU6y;@)@j)r!Zs(3$65iLyJu67Nm(}Am zRjC~0@Acxt3dw)RsQm>F`w&SJdrb&B_M7o@oo}^uiQ0IXhf32|j!~GGUFQ!*#>;UV zXd}z%1*@8x^+rKp4(Wu`D$d({ppnE4A0FQen}M2-cfQ+4Rs2@<8|%1{vX}cc>e#<8ZXg zj6Q`v(I~zp0=!p;N|5i=%Ai_nLu{5cIaV;}lpG)gEBv>MXjj4DMQ~x#0**dqi|6r| zi~QPC4-};3^h8D`Kt3&ru^D0jX7m z?I*nwS3tZ;?G|6I8XTvqi~3iNbC%I4i&@ye>su&$vujtX?oB+Qm&#{eRsw8pZuueJ z?QIqr9pY;5T8{HK{sJ`#%s$?wDHmtHM@0-rjnX|$E?pJ;v}<-2%Egq44hgk$c6RBt zvTz;)NIA`~{bbjE3!jbQ=d3#kn;8iSTrqo49&68aa!RaMww(5jt0?2~T2SP=#HKH^ zWz2k7;84gPK-p**DGNFrkq zD5ePEHDVXp;jUFSg+q;_MM|8ic&z&-pqfnsAZD5dB)0;Ggr`}U(DuLv z*pyRpS+L5w=ht4l7U}rB_C7~gd_c|7C`hZRS&DSo(2<$BMDosh2SHz_mDnKbq^+Ru zeTsiNGUjEYppscIbZ>-gHK$D z-S0Ql?A-ss(`ntrh#MwB6*z#rd{2K-vrtN(S7km86)|!pe8)A*Au%{HBV7rcc7?p+ z8jb$drKvM(n_LS*xL?yc_H{l<)E~R8=v zmW|X)GVdt6nwK};Fr-%rh&G-1DF_)*lEcx}_X`;RvjWrGV>dW~|(pfGr^+cFD9~8(R+|JnSXkYFcK|lXaq_O1tOxJ15CN;=3yUcQ0vucLO z7~j1vv#>C*8$Q4hv{!0P`qwt8iL?b7`+-J$2F6<{7kHiekdKr?a=1p~>V@yVx@+!t zce%WvhPjG%3OWMt`=d4WoT~QPHR*E0S7hKAVbQT5eJSjBJbZMtf!SPZaU(rOIYLv! zgI_EEu5xfly*p^X4C1|?FCVA+ouYymWyEd8*yUzT9T|7~-r(D-nZOD9R4s8T&AJN< z4dw`MGyfR@Z3g-A?|*>n(zz|D~+%e4Se3-Y9XQ(&$f^@XB4b`=E)V1{f(AG9Oq+_I`rLJ|zNJ|T9-+BGN1_T6o zUGzc!p9h4bJw|{5yWtsvuNa-YXzP9DXi#{d*Tq2Jqd`%SuC_tcK|@t-9c@+JgW8uK zsg#4>vOjxUc}IBrLr1)VE_kc!XlU&^e&*Z>b!`ouUq=VqV0QzZI&N)NcGTng{{pyz B!KDBI literal 0 HcmV?d00001 diff --git a/input/kinetics/families/Surface_Adsorption_Abstraction_vdW/groups.py b/input/kinetics/families/Surface_Adsorption_Abstraction_vdW/groups.py new file mode 100644 index 0000000000..a8bd21d657 --- /dev/null +++ b/input/kinetics/families/Surface_Adsorption_Abstraction_vdW/groups.py @@ -0,0 +1,186 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Adsorption_Abstraction_vdW/groups" +shortDesc = u"" +longDesc = u""" +Adsorbtion of a vdw species to the surface with a surface species. + +*2=*3 *4-*5 *2-*3-*5 *4 + : + | ----> | + || +~*1~ ~*6~ ~*1~~ ~*6~ + +The rate, which should be in mol/m2/s, +will be given by k * (mol/m2) * (mol/m3) +so k should be in (m3/mol/s). We will use sticking coefficients. +""" + +template(reactants=["AdsorbateVdW", "Adsorbate1"], products=["Adsorbate2","Adsorbate3"], ownReverse=False) + +reverse = "Surface_Desorption_Abstraction_vdW" + +reactantNum=2 +productNum=2 + +recipe(actions=[ + ['CHANGE_BOND', '*2', -1, '*3'], + ['FORM_BOND', '*1', 1, '*2'], + ['BREAK_BOND', '*4', 1, '*5'], + ['FORM_BOND', '*3', 1, '*5'], + ['CHANGE_BOND', '*4', 1, '*6'], +]) + +entry( + index = 1, + label = "AdsorbateVdW", + group = +""" +1 *1 Xv u0 p0 c0 +2 *2 R!H ux px cx {3,[D,T]} +3 *3 R!H ux px cx {2,[D,T]} + +""", + kinetics = None, +) + +entry( + index = 2, + label="Adsorbate1", + group = +""" +1 *6 Xo ux px cx {2,S} +2 *4 R!H ux px cx {1,S} {3,S} +3 *5 R ux px cx {2,S} +""", + kinetics = None, +) + +entry( + index = 3, + label = "O=", + group = +""" +1 *1 Xv u0 p0 c0 +2 *2 O ux px cx {3,D} +3 *3 R!H ux px cx {2,D} + +""", + kinetics = None, +) + +entry( + index = 4, + label = "C", + group = +""" +1 *1 Xv u0 p0 c0 +2 *2 C ux px cx {3,[D,T]} +3 *3 R!H ux px cx {2,[D,T]} + +""", + kinetics = None, +) + +entry( + index = 5, + label = "O=C", + group = +""" +1 *1 Xv u0 p0 c0 +2 *2 O ux px cx {3,D} +3 *3 C ux px cx {2,D} + +""", + kinetics = None, +) + +entry( + index = 6, + label = "O=O", + group = +""" +1 *1 Xv u0 p0 c0 +2 *2 O u0 p2 c0 {3,D} +3 *3 O u0 p2 c0 {2,D} + +""", + kinetics = None, +) + +entry( + index = 7, + label = "C=", + group = +""" +1 *1 Xv u0 p0 c0 +2 *2 C ux px cx {3,D} +3 *3 R!H ux px cx {2,D} + +""", + kinetics = None, +) + +entry( + index = 8, + label = "C#", + group = +""" +1 *1 Xv u0 p0 c0 +2 *2 C ux px cx {3,T} +3 *3 R!H ux px cx {2,T} + +""", + kinetics = None, +) + +entry( + index = 9, + label="C-R", + group = +""" +1 *6 Xo u0 p0 c0 {2,S} +2 *4 C ux px cx {1,S} {3,S} +3 *5 R ux px cx {2,S} +""", + kinetics = None, +) + +entry( + index = 10, + label="O-R", + group = +""" +1 *6 Xo u0 p0 c0 {2,S} +2 *4 O u0 p2 c0 {1,S} {3,S} +3 *5 R ux px cx {2,S} +""", + kinetics = None, +) + +entry( + index = 11, + label="C-H", + group = +""" +1 *6 Xo u0 p0 c0 {2,S} +2 *4 C u0 p0 c0 {1,S} {3,S} +3 *5 H u0 p0 c0 {2,S} +""", + kinetics = None, +) + +tree( +""" +L1: AdsorbateVdW + L2: O= + L3: O=C + L3: O=O + L2: C + L3: C= + L3: C# +L1: Adsorbate1 + L2: C-R + L3: C-H + L2: O-R +""" +) diff --git a/input/kinetics/families/Surface_Adsorption_Abstraction_vdW/rules.py b/input/kinetics/families/Surface_Adsorption_Abstraction_vdW/rules.py new file mode 100644 index 0000000000..6077aa19cf --- /dev/null +++ b/input/kinetics/families/Surface_Adsorption_Abstraction_vdW/rules.py @@ -0,0 +1,49 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Adsorption_Abstraction_vdW/rules" +shortDesc = u"" +longDesc = u""" +Adsorbtion of a vdw species to the surface with a surface species.""" + +entry( + index = 43, + label = "AdsorbateVdW;Adsorbate1", + kinetics = SurfaceArrheniusBEP( + A = (5.43e11, 'm^2/(mol*s)'), + n = 0, + alpha = 0.42, + E0 = (9.68543017, 'kcal/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 2, + shortDesc = u"""Default""", + longDesc = u""" +Reaction 43 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2 +and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d + +E0 is Ea +""" +) + +# entry( +# index = 43, +# label = "O=C;C-H", +# kinetics = StickingArrheniusBEP( +# A = (5.43e11, 'm^2/(mol*s)'), +# n = 0, +# alpha = 0.42, +# E0 = (9.68543017, 'kcal/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# rank = 2, +# shortDesc = u"""Default""", +# longDesc = u""" +# Reaction 43 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2 +# and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d +# +# E0 is Ea +# """ +# ) \ No newline at end of file diff --git a/input/kinetics/families/Surface_Adsorption_Abstraction_vdW/template.cdx b/input/kinetics/families/Surface_Adsorption_Abstraction_vdW/template.cdx new file mode 100644 index 0000000000000000000000000000000000000000..c88859f6717d3c9dd277a373d8588e9e6a600cec GIT binary patch literal 4539 zcmcIoYiu0V6+U-n);s&KohpG6QnfdV6DLk^yne*6q=96eVn|F_8Svk%)e z@sDUb)}Fcd+%xBX^PO|x7PJAn3`7@1oo&$9DsI~}se0)cV@+`TIFEe6 z?U-#5J!O!MI~f#}yP_JoTNIJ|Psw60V`NHijFvE{NRkCD2fP&!O%Scntz@x$6^r;K z&^1G6*z?$b!>pe&`7Oy{$p+>+iqn)_tmJEIswm6%**$3S3q#x?83qfJ|30xIv_8l> z-lY1(icz=g-R2gu{myajMrd1h*v*qY23w+T{^QFyV_Y%y<<#e9%=o1_7+Ge1&s@wJ z1x6a+AHR`8TQ%0B&8_LnpoQu_>GoEXvn^PCI04sBCl;_o$}lod|H2Q3_jpcP|1E)x z**NC(7j%!4&!_d@#j?lu+aBh@$4@>d${yD%%uxPQl$jt4syw}ob2hD?pRL>)xa{+V z1Y%jSyutU<`iSVR%J%i;^~RhV434MuzY?6kwAtr*(|RIN!=0Y%()z_jJ-52uTrl34 z*PETuw0=pR?slDm_HPj`()#5DilVUf`t@o3ig?PfEB16$-a7+VuZj(;uTSe^q8{1A z9KI$DPl`+=kzVm6ham=$Oh(x4@+B)&xPzHSIZj`1aby-57fO~l&_$*DLIyIA^IuWD zNF)4|HF$C~vs)c~IHEqT$*ZG_+EkpgW+_F(?d*9zS#(orhE<1hY?o4UUlbKPu7x;! z8Z2$nEI;LhTpX64Ih*eW>Xc_zi|k-&(i)M)=UcdatC?c?J+-l1rJ_cX$}{6VZS)xd zkf2|S{s+J2{_mt;hyKlnEB*TN_|gd($1_GaRa<=jhtJ%o?m6;0oy_l7cZ_|*6>QKY zJpSDrehGP5x>hwnHC}C=g~5jmDRT2$u$-Ieo6z%t2zyZi}dsmqJw&a!(us@Y_3&OAyakqtb?Mar=qNG+5-wh{8hz z>n}wwl10I!D|s1>vce=Rs8L#TBivfysS@mlJA2hV`--p|#UBcx3b60qJs^A|_sZNu zx2T~A8`I1UJ63@mqxS3AoUAZ|6$fl*9d+uR)57*Tft}!iD!@Lu#Z{-~pA@!_)!rm+ z=#Vl9DyBIX>`4W-6AXJ&f$ao!2<%9>kYOX?TF9!g2q_ccJ7N&WUT8zaAb23`Dj8oP z#xR00-hA4aQOIS4D_Q@;jk+T^B-3?}8UCa+e*2L=wX63o*~p*ld_cxq$qEPQ-rBqn8y@g z9t^1(S(+w<|RXGN0$qMJgk~w}Ny-T^z9FRGhg=6d+Rmj=} zi~Hr2HWLJN-|ReCnPzT|?Fz>>wU&zQ;u7o^dUmNpZ#*inQ{pdP9oXRMQ0+s)UB@fi zrCsI@sex(E1-n>mafV$iwm7wwiVbl=6n`#J1ow!dybMRtm{CPiatI{?U%brl3obbD zn5P};^ms<~`TNzxS9i-s*hE%%n#U2$|J>E9PG7c3^eZYXS0R{v{(ww88^nP6)xWP* zU?;KbGBf9U4gwkUMcAX#hVJ0!McC(8=W9win0%yH zrM6^+?aKvrm2xoHKcG_gIs*H^{2kJUZsIFX*gl^ew8Bj#*lQmL?1KV(y}+*0KK0md z0ehdo4mSh#J_Q{z_5Am#7KV+|StF%`ltJkrrQOuHN4@#rA0%%&|33g~! Date: Fri, 6 Dec 2019 15:57:47 -0500 Subject: [PATCH 10/28] Updating Surface Dissociation family Making the tree better and adding in training reactions from "Mechanism of Methanol Synthesis on Cu through CO2 and CO Hydrogenation" by Grabow and Mavrikakis doi:10.1021/cs200055d --- families/images/Surface_Dissociation.png | Bin 7518 -> 7518 bytes .../families/Surface_Dissociation/groups.py | 81 +++++++++++- .../training/dictionary.txt | 52 ++++++-- .../training/reactions.py | 120 +++++++++++++++++- 4 files changed, 243 insertions(+), 10 deletions(-) diff --git a/families/images/Surface_Dissociation.png b/families/images/Surface_Dissociation.png index 0b29191d1f62b4ee39f6f48ebc33f366a35cd765..caa61a4ba029574e6b3bce49f44b71d02de6ff34 100644 GIT binary patch delta 78 zcmca-b Date: Fri, 6 Dec 2019 15:59:04 -0500 Subject: [PATCH 11/28] Updating Surface Abstraction family Adding in a training reaction from "Mechanism of Methanol Synthesis on Cu through CO2 and CO Hydrogenation" by Grabow and Mavrikakis doi:10.1021/cs200055d --- families/images/Surface_Abstraction.png | Bin 8531 -> 8531 bytes .../families/Surface_Abstraction/groups.py | 3 +++ .../training/dictionary.txt | 22 +++++++++++++--- .../Surface_Abstraction/training/reactions.py | 24 +++++++++++++++--- 4 files changed, 43 insertions(+), 6 deletions(-) diff --git a/families/images/Surface_Abstraction.png b/families/images/Surface_Abstraction.png index 5dc6094528f2929a1a77fed8012bcab425928770..f5aa527aecc47cf9c3e69d0306c8bb9fdb85c106 100644 GIT binary patch delta 78 zcmccYblGV_5+@HEw~2_L)lRF8*|rK2hDN#uW+8@#R;ET)Mh3bDrd9?93@0U Date: Fri, 6 Dec 2019 16:01:25 -0500 Subject: [PATCH 12/28] Updating the reaction families pdf with new surface reactions --- families/rmg_reaction_families.pdf | Bin 265492 -> 217035 bytes 1 file changed, 0 insertions(+), 0 deletions(-) diff --git a/families/rmg_reaction_families.pdf b/families/rmg_reaction_families.pdf index 173e824ae93ef868997ad930b3a6b661e943b50f..e513fbf113538ba3b56cd77fffe25495b053bca8 100644 GIT binary patch delta 23526 zcmaI81yogS*EZ^28>B%R0qKR)q-!H7AR!xANH-{o!Ui`;mq>$1Hz=V} z3WDTW!1KKCcfS8WXAB1e_P*zwcg%UO>zZ>eQ!{V$L{u32=IzjVZR5EobY;> z7;*)!3lj(Lz+mJs38a8FDasPV1VAtg?f) z^J*c}cH@wk2f_bXNRTfA+3P9|?JJg>E=&j-O$LYwUk*ps@w1>x-O6CdumF6}q6OeZ z^YH=%aO5V!8@cVP3R$?2xv)S6K7S67qpJM|U`W150`TW+fDct1tPV#$i1S2Rg=s+g zE5iQOFD?w~&OrOh_5>GN{nc(6#^Aw`Pf{NvN8|26ikaj8Q4EMnTn)~RSB4{dz)N4? zMQuG#0g#0`9>|?keMq-b+P}IbuI7$vNy7sm-Iu$#me~j(AD4wAS#zZ!-8Q-Z>Xx|N z7c$g*?g0!gz%Ov&5fab=`@)d{HQ~tpvWtBYEZ2h^;le8ceqmI0IT{A({bwNL3C3tb za4P|R9o1hY0|25zNb5K^jHuTR|0~9sQWGDFr;xW0jMPc=Rt9I(!-H8!|uor-Nuk^l28B9 zEhu(%x=EjUV8|!>66mBXm<1fUJRgM=89XzaAf~af;4WJ9nyYR z4{}#z{q8>|D3CVBq$tr}3K-xG4A?(Lh>mVt2ZM28UTM!^7BG>tE!aO+C}3h}6Bw)> zxSY5Y7EA#SZj-=#z+bp9H9(Xfl);1Pf#H~NazH>7ykQF?Lw~@7(EyIZ9EeTx`}#AVNJ1vwW}u^{ z&72*C^U!+cn4+SQ*RI2HH2ig*k$6+ir1GTvJl#L2d6vMa@Q0U*mQOkM#YphJcb;tK zBaLvO!AN^c{-umBi8w>Wis?c;&+j^jY$^5A3>4caU`P1gWlkl~D}oD?5lgC2DdY7p z^+Z;2s8VGyE6X9?io_3--=r{o<~U49szk@>z+Y|vJT@ohm|ZS6Al8d8u;!@D5aj;s zSj-*0Sht<5C#AWh`%;(nb@4Q`eYpb~Gw$*sFSA|7aW3ltyp-w6O##0{Pw z5-KVUM~&*-rk23pWFg9T`=RTx-rhr1o}w<~_>t2&qdWQfhp_TNc`C=@fG2^~G~+*S zWy;fOZZLlX+9am)(^{FDB5W`zk{bRZlqIV1hiH=Dd249gQBfW&1aBBT3UPbzweb#t zlH#E1lU6&0yBP?zYwQa06`x{h@i{cUyVHIv2ifbsg8477g$0?)?`lXWN~rRbixyfY z{*eF5BkjU~txbGWGkKDjp&dJl0Gg?Gbjv4O?g=Z1Kgyq}t%9f73xuPRe8IyDm-A zc*8A8iBzKQe~!2R4iAKGpM1#Kn^G_On<&B?7~wL!Rc3tiH~AwY0V}y!RL#VjF4J}+ zr}O6){w4#h?TD1)g}Sq--&VtJWqz`6)MO2a^bPq^wBOJpBK(Y%qKw1n4CqUzSdSj6 zt$in9HcY8#`+m2-;JRq@!vv$~4-B);Tl@mA?k8cX-3qi`+6{d3-s;>(sQx6=?vWIs z!UrpjXy^9X6rwa?+T`0KESp5t-<4-$&{#_ihoy^lH=6GuhEVY^DSHfZ*|P|qZc0RF zUYcD-f?I=Mu5Sy!=EVIUgr7$e7+mfndcD-tEIo~B{ES5{Hr!^_=svdxCgSuT(agrJ zkEth3{Q!4Cn79@VWu$Y2s5OQNzj1Kwi()HYw>V+)u>!vvZuYzO)0RI%pLB_LMvf#d z%>v?gvEWY;xm<~A@d9cu-mutmE!~;?!L~H^ZJ(i^_ehPzVIi zXvuRoF4vYknYSu7{rt1!-PEH{5S!+=NAmg2V#x>-^Re3!LlWG|nR3VGgX1QM8Oh00 zpEr3QL8%zI519>~wez}SnE9k^AuoO_BL^ur)Ygh(SkmM7Tt2fOP2doSRG5?X1g((O z+trM{Yu7>?MJ}Ud8E0?h-8dR&Ka8NW-U^5uJE7RA(K59WoDXPdI{s4}`HXr0i=A{r z^5ZhjO2)UD^sJOWmI+zSf5yBfA=0fT@mo~wy2)XxS@6}V4$JK9*{x1tw~vXB0t(FB zH{ZCna7DaA%!hQa=)~WVV$Y{=UhZz{(1)kp!~DLwhd7NebC8sIL`QE-!%Ag{8s*&h zgR{QJXp=)K8ZY8Onbj-(w|P9v%h4^mK}ew7%;CDstW)hDzusZf!TeB?oL}>++w`8R z(l<;RdxL&DT1DT&3F&Gb?bD2}9j8}iKW1$mb#hp&Ums}=Dxas4B9f@g^CP9K+12k%D>|rq4xZ)AiF7yJ%@#Od_Ec$#UM|f&<3`Aw zo(h-Aaivqeq8Zpk8oj}PbyQ!_YjwT6E7Lz9e-IxrT5{%T>lgIK?0uInB0{&QzTJE4 zIM?QW<4JRjuMFzi7>`h1?#~Ia#H8M^qwwG(#bTR5fp`Vzdv{N=nv4Yfxlzwoi~0qU zQ(tf92O5|!RBorskNuvymqZlBLpM?=2L$5x}7*4Oj72V-v^oW`~~(LJRZqTurFPY7?$ z-SE6-(i-M#apT=)9m9)1D*&Bju!TldvPvR)+u-%=4wOiQG*tEq9^cahRLf^)ZLW@i( z*7K8m9PHH*=WV?1qMwy5B=GqAEL*ZCi_eGM#ozWXv>?3hQdYPCpKFAIJJ0TaLNq^F zK=h+`@{T-@hcFfovlD)WWOBM3Nal$5KWvIQ&whf{Gf`~5iu?S?uOU3hC(78k&J**z zoRnWX-r>Z-;7oaSvyF1@aI#Uq~YaMeqmb9|^E&Hq={r8w-`#ic~ z%94AFr=!8=)`TW^uX7m9-0QzKM@FWj0+(AlPdSs}9qv0Zk)E2Ka!QMKt2IxZz+R>M zz+?2WFUC#mA<^7-d)Yx+_iYzim((X?(vKEnrVj_iE=h(sI*1xJ2?HOo!92hY zT9`HwR2twdVTmY;PgmBiC1tjqkGBmpotP~DD zS%OAyO2C!?5K9$CfX^lJR zI75peHi1DfAG9{PG;%3)N%_$8CNNz95V(Tk=m(atI5=qQ1DP?kfoVZzpl$od41@@U z(GWi)yTJJuj0>&l2wMg~wNPkujx+2&r2p9YU;WVND-r|_%K)tC92eLL4CD;>cc1$` zVd-!%B^sLAXCK&I$PkV1r6Fs?<$5l7AUeYrHVp$mJ%QG9!QRj*L9q7#xS9&>cys9G zdI%Ah_AZ4a(EbP*2m^!!E?Ec~h=e@{z=~u@ns*I$9pvwZ*@D!O76;F|c_6)Oz_pwr~RgRbRje!P6oD3!U^Fwg!M}@-VV1eHLjjh}?jc zY0x|*E)E0YjQkf|8qJjsvxkVK;3aiICuhO#!$AcUgtWV@0S&ky#4O+CK~URE7a#`& zMZjHlfDFx(57UH0+jzmE&zt{5~cxJfoA<5D-cw_oN&S`*dhSJtN=;$ zvrFcx%DGmH(2ugm3#qnkS+iy+%H3;||$LxMu!QulvNK?}H8jpZj8{XeUb zgpvtQ0r2@6%n!_&hGByRBbVk1B;aJ=(FjcT-^~-}zvNbE+s_wA@3a8<%jMC#Ou!ld zkmf5yjV@wF_BV8(+0&PcT$}!{W$`P^b~CVh7nUK``0rdbf5HgRhhJfw0O*$r-7Sze z*n!yVFav1V{dGu#_|@q_q1U|*i-g04_yy3Ad@dB?*ns%Ez~H_o=Ksure4U-~atX^*MN`*ZTJutZ(gK25$(>7`CemSwrU zupp%EobQ9rq_$gv9o6qY@gwKO!;ezP`_|+unkIe4HHW^Mm{IOSHO1Slum5O@w>63! zrfYgcAqW#@NeW)*D1^0ceq6sRu6nwTJLmWmTN4AHv#}Lni!t3~rx!5$og8U)qu@o& zb**WE4fqyrG^g8!k*2x{dFL!g{ z9vgInYVLLvVo*=exiOBV#xbWYOfO2AN$6jS`FnVuP`vPUfoaVoAlanx=qJLPa)sXz!@fqucuB>YG<yZlm1Y(YE!Ixkc^<2IPb6`1xX_-Oqs8#O@-N zW?IV<&p$(l=#859SRIiz@ooLnBYB8blJ{&YsESZQ>mffg_sPL7@qyCt>UV5BTeI0L zO)mThI*~xr_FS>EWDAV2PTbETh_(Tt!MuWnv%{a2ynl6UrJa5={r!@$cXsEg8L4wH zfrrZPnLF1R^Ay|r7*)(Pct;nSwH`Y?eZx1U&8}!pCT4!D8SFf_UV@|cX*uEJ$l%i1 z!S#AkOFA>P6Pi-xyf&7ByFpJ?bWchT(w?BZ>k)zaCZrC1a>12y?5xS}M7}2tJ&=lC zQvFfny|W462k$fXJyiKkitfrw=CFpU_&-o^;ObkjjyVzHuuXm3b9T z4>*&be9=4%2!X3CwEENQ0A3~DgUl&>#OdF@*AXW9)2v`VOUl619vzjKI!H3U^3tlFVS-W?=?mE4x;AzPSV?5|Z@%$kSQ zm<03ECZEuSoroW1TQCc1$+8!T-wJ+#snOEw>Fw@*TsKx3USj1>8?uNOQcqlCL7YT? zCkvgPA#@{<%VRY<$WNeDu_(0JB0^iXQ!UQpAK(o1fV*+zPCHBN;# zYyXhBbanzv)t<=P;w(4KC}~;AOZ^!dOYi+Ui83~{r72Zww)=VNI#Uz4*1EywK$KRJ zs&ntjgtp$HlbqUbCH|J0yljHN`bWQ5DFtyTvB}@eM}Fb?i5v9uXvDH&?9GnJtD6P^ z2=11Rs_)U=w~H6|mc)XMS1r*x+xFuh?EO9JZJGmj@QB!1vip}h6b4s1b6(PrD#Y}3 zyQpieOXx3X$29HPM90A0xSp*eR~rWW%F>>S9#~SF`gMO^FDrZYZF$U^(>sV!7%#Ab zR?|GDyCKJcd=JA)g<9ev|9w3Y(^t>7!w^S{)H5AVrq2k=M?EASxAAt}#_Ic{?N=0J z5o_`rg-0LkFlGDFpU1dsWyR+p7n7*|^N%k@AA2@tB5vpRmPC!m$ousCwXc_?lWRFK z%R3fm9c+DV@ojN>YJ>Kck?pv&k;vDw=y5OQFU&RbvBQRmuV%7xPIHV6u?>R->OV6h zxaIqzDwIpTRa1&XH%}~NzO5yt=W$6{?Sj)Ty6*`z55tRc?#`2EUt7b|4#&e(ZSamO ztopndS18cR7@l25#$9{d4E+eWjVWe6H@g3dzU`6KNINa6R|5Q+`3)E!65)y?R;l#* z`*U&6ZpD@L+GcQ8n3F{)2W7Lvw-{4Ixp%x`Nh3{KwL^K$GESO^Qb}5i=L9N z_o<-em}nSiI_LySw z8~vOT(1U~KD*p=6(*c$ka3LWPG&?hJ8xAt8K}b$V0I&xo*#RvG4L)TD^sab~kkBQE zB1L0z0010R6@_&CTYVscgO)lF{COh)XaT|k;E4cmSzx&|D=dU|5Co0@a8mwXvl-$5 zfB{OH0-oTI4uAua$pEsDF>=-a7!wx1LU<4@V7x56T%`8V6pDZfgpaKuQv*5>_!(CL zWB?I?3qf5FmJg$V3;k1zL8qt!tN<8jaAlGgJ+BFb!9hN!E76NQH-qkftcm<%Ek_sl z1G~s?L(uvHjK%<w<`=87`HvllhF(&Z6dUL`E@ZOB!=`LpoR-UMIbk4fbt5ZXE+05066Cd5I{w=5KQP>@e43}Sv|WB{_+KWLiu|} zG*nCTq`IiAdDcTyTTTX)0SG{IK8GwpY!o^pii;FJIlAmQZ~y~0a-c1{sBNHI(*ZI# zsK*A7ri9%G7n33Es*?%Gz(l~rOyFV%FGL~GdcpS4_*oaif$ac3GC`l`g2*lcaAAJ_ z=ftFdAhhgl;5H&%%YB9)KYII&T+$5-MZ)@hC4*`1-F)2j$%1vpgwb|+*=d%|vopu; zjn|zyuJWMx`xgf#d&#&Z{=|AG{dSL=a_x=fQYm}GL@By{nu?QYt0hmznljQg&$Vpl zuEl>l=$>-*73!N8>}p9>z=^v4iLU5*5#^7cOS*C4R`a+B97+G(GQ#_K@au4ddF=7e z%07dFm>UK^r30qveSdcq%(^-G1*A(q{QW{Bc`>RMds;WG$Nb~LSi`EGoTRcCQDx{G z&Zisc`X7#iLHd$k=|%@^rua8fZ`G+8Y3R`A*dUqKerv_e>T)JqvU{p3%YS#7qwm_b z6rK+!{tEaDBAACw0%A+kd(F+}96yO$(hw-=E9>X8I5MrN>88$Eq^^0mj+$T*On;s# z>>KENWjjzVlU%^^(eXyOP}Od7xCe$&Mwky9Gp@pY3MHO2bj=66b`x2nlVQs@g(GDf zW1j-_exe&D_{O@ygM5RFmQPW4Uayaf0km0cKkVGs+Tjsr0A8EU(OCN4%Uv^gOKG>-(0taJfl;)r*g6Kef-gQ_r0tO8cV)t zDSMj#EwD{eAov`~qBH&RR8vn}OtX;uJS!kDdB-Rr-};`gwv#|wkx5P=r8Kp9jbV5u zsE!{W!_uYyILG>F%1ZGWK;5+d9M|5>?ypy(B$P%L_?p5pqE|)5pZy-7YMj+1F5jK1!G461#*7TtFTm1aQA00=ZF3f zl#oE`@XK5jnJ)^@knmNYLpSg4O*kt;!~Kgqe)G`VohodBXPW_k<08d9*HhpJz#E-E z!%R;O4<@xUi)~8g2uRF0tD5rieh2)*=44_y9@uWM^$&9NIA^XS&)w>BH} z<9G!p!Cz?q`cy}Q8&k(7W{JwpvW2=i=0LGdP?ukFdb?h0=-9}M<31@9|^iAd_{mg3#*p* zu&hI4wI|bG=oP-Fjk;YJ(T@tRuqm+&97|D=_8GAp`jvYyPuk#q=ezxyNL_MRq(_Gt z$wz`Y!~F=K54XJy&te;np2uZmYH_8_os>+!QLnU#8d4{%sNoVx?bjy?neO|DC*jsX z&*2lZ@L#99_zfhog<}E&{Qo!<-Y5`AVE4%Tk-M9f{v)@CF7{x;C?HD(wMJa_PyE-f zgakzyL5x3VCb3^kl-1@N1XjSn+OmcLskY&sY0eNlY> z_>;_AJqIGSf|B#*>Yq89bnm1{vGM3as=p4U%LUL&W9;c5PJ^2K^89)h&V5(+lMc4p ztWn2nf!i(5sMBOp=(jC2l;k>fI&ELB)cHMJ%ll}x^<$ma`OJ#)^q_flE34xP%TxB7 z2=7^`VkM#MS)v$PTOXY~diBhL0d^Oh$u*jOyWc)O_afYe@$rs+OFs<6*{5YuX%Ep# z#NzjP5TxQ}eNFN#C|9H@(kO=^O!?46#Cg6jJ4$iS^lizwo)gcTuR69i!*OK4C}~sJ z=IT%tWj5x2ZnNP|q4a8l;=Aj7g(zRIDj-;C?AlbyP)nZ5%{D9fxEVb=dxDj6)P_r{ z*eAqTq~tM?)k_95Up~?1=L~WL?3N;$yADy6t}z2mgGXepPJadt)RY*<6vJJbbv~{$vj*`DeEgDUWgsP{A@kh9 zt7VY73v&&BQ2e1sX@p^UH)+)%%5(jr0e=!2m8BQZ(c|%SY}*FdY*{jFl>Mo}E(#M( zvq3tHz69dINniYTk?&1!gs31l4JA!&Ny@bc-xy$JnAJXI6|1`@v9HWGhp_RE!UJKp za8l6ZBS3(LIyj*057rFe56->=@UZUu&wEMW|G1Zg1jMiIC4qnLCFpM`>j*W6w5G8j z47J?J1n`^Ij1NsBv8!^1oLM_#6+sCPz8dmrnVK~DlOPv%l$1T|2O;b?H7nrZRMlF- zZ|pW^jMId*&9QuP#;bbPH99#;IYHe zmaOKM%7)zi$a~CRw~9LSm~>vtwzWaI4%!FXvUo1|k+yF?N{4NZy{?=+hzloiy~p(Z zw!K6T|G;K<3JQVqbzR`DKlLt4)i1|7!l#)0u{5G2ht54yEf{{UWHXAo99FJHre2}`q}cO*{qj@ z?zDXcVD%`W{6SCt&di%15PRKk_8Gt5 zUH)my$LGpHL|im5>?u=ltKLe4N2KaU4=>6nHln?BT2x4k)Vr6OORT8>T@8XyIqlc3 zp&PGZrE5hS?&bqBRe`kn>p~h*O&T(>p(RI>0oQ{t)haq%7&|?2q$pj(Ofc+YNXZl& z-;h4Lr7d4Cwk7s!ZY=!DIpYTZh4wB>fC$Egb825S&2U#iAX88f-0cG>kXhvt=)o!= z6b5Co(Xbx?CmeM81wD!{JQ@5|52yfwqM+mlKo=(XkGl$rql-TP)ljyc|3W|n4kjqV zZNY_lfDAlshk!Vg#h2}XOh8Zdi)JoBNC<=gxfpt(14x0SM6PnX-NO*%1w%>!k_#XU zNt1#WeSkb5Bzh?gU8z@3Z6R?qc0Z5>yLgUYCWRqEMF2F}2MD1aE@;^E=P<7Sg<@Iu zLtKX4OrG5OaEW5$N89A5_n4>NA>^jj%ql$1Xoh>9DF3$JYbJ~Oj#k*OZJm28$fMn? zqhlve)9n;kAB+1C0|Fs2kh^?t291{@lYX<#mf}9wvl>L zb~MGbJK(E^!-r{NFsPD0yiAXWz1h1p(mdV0Wtkn^@YpivO>tr$SX-@T;48SVu{;T* zq2^E{b!Cx^VZjN|GmbyrcbV%>B&;d^)aIbH^RW!^6Ls`AK;-R1zG#2dTVAkd)$@1u zJfF!f$>+Jgszz2=F*-k^`h; _#Q1#gUra{gZ?l#zjitf6vyJlkP*EmZ7iL{&tEd z#*?|$`zhPkrW~e9B7@&)Y%D1-)uT*z`tcbv#SX_-C#u&FD1U;c9{3-83LjiLk9W_B z3Y!@L#CAWnzQ43fj;P^O&zL*zTxZXWb?LAypqCqfOpbZMgca%@haqRTUUR=xBD~h^ znW*<`YpMF9T5E~%x#9Xz46J9S#T(&6q9}VJ!|2jGV9a-6j7^g74F^QGTB)<52BPh2 zG9qP)b>EO<+DofHPS^$L|2)ci8LZ{gi91>6gIJHWbva@giq!bD*4NcS??tqM>ilDt z0dH!cVEa1y>Q&ODwV%gB#%;najMEU5#RO4^kfL+?vC*gSakJT|}=P3JMM!X4ykT?6azWes#ekysh9pAdU3;hOZc>eiZW*Jx0P-tDbNUqgn1MxI`65 zUp_(zS9)IXQp+-kX3o6>aKXgUD<*sq4OdK9SVRad_62Z+fjVdZ2IrMO*HFPdFQNb& zM9cs>fQTqKG6P9Hcm?ri;eV;H_AD?D18H&K|D+e7xNd}ll+6E%7JP%^Ra5}v`3;31 z#D_1#58}i6s{jfHHj_YdvL9ePXvBM98vw<4|B)kAdi40QyX_~H!H2b=( zs8{`V<(k$OCIGJ{3`jg2UZEQ%%?~|A2sPY`fw`TFquM*(H28g4J@pgnSkpDZL}4R;H^qqF*V}s=85A9$FW_?Tp<0s>6uis!_aSR@~t! zWhF<&$NaaELV4Q^k@^;=?rxpm+qjgZXlrzb;t66`Z zE1I>QZ7*eq(iST~P*3518VQAjuF6(f<`<2G-3$AitFCIU zZ$u9IUVbrxH7DCOiHjz45t$W*4GM_b$Fm%74z(!XxDj~^`1rBF;(d^Ck?y^Nw?V}> z&2hTK^%aDatP2DY&8+XwE{pjf{tzH&fcHdse7yV9up{8w%OolXha@3_Vo>mXb4(Vb-U zG(YwG0|mif$p@Jj1L5*btLd1AHJ;oVg$XhF_QeIPdkQqVby?H}bPfeZi@qUEi_+rMy6_8{QFFNI);!ekE zJING>I9G2bZ+x~aHgzXd*qT0Lmzq7dgSB4#ns` zqKO#f&l7pF1MTx3yaBcI&(|m;>Z!g@4WDZ#j%M{&R|y=&J@@<*!`)8c{-i<-t7j>) zaN>x=GH*|xib6!U@kO>v$<)#an(2PrcMo5(7Q`pyopCFAIzqjV1rE7%+fN*XogX4` z4EXSSiWT$hW-T*Owf;i$ap)B{i#=*YuWZ?F*~o@C9l_|Korh#B`^K6#)xGMso}t3p zqvGd+fxe}|LNvvnu0Iv?S`(A<{#X<-8Y=1F{ASSVwU2P-*N3YQ3fOoCXKBmSaucF` zv!LHgWK`;BVp!({^t&%9nMc!jI-V9Z*setkIRj+Y<3IGA~({on;0cU ztPs{Z6X| z);jO+^SAWHx)G!P7~PpCz!~A;W;Cicgt2%ZrP>4+SqmQ4rPCvVKSr`DI8$#<-207S zhB`o9{SI4}*86r=P~pQw{NM6trXL8uHu4J2ZY3yOl{heNSxoRvNkX-2iSWQ}s@NXs zM@`gy{S+j^y3tnbfEVXfmq)or?uheNCCI6f;#pDRJgt4e^iBJY#&vEgw~SVwI->A& z?1O^w_yMiB1h@*#3;xryH{p*e=4a;-0q4g@;u_aCbAA+joki1Ou+Zce*m#va(A^jl+N%1UeK z%qv5)XK1NG+%wur3E2D?O|IQOGxOGJv$mAg`YqibSUlhN-B;6O@rcHw=P_Jw5ylxK zAYWEc&X$47sh70HK+sI(=No-hl>EqH546^YR=eaibN6T=Rzp(~jx-woz2CPU^^$B7 zO;;D|dfE5n8@TO{yk_frBdhq>tbXjF^r_uCuX#x3Z)fw6Hn|g{h0mA=Gvlk4?$eUO zr{n7}5i<);Sl@V&!^)4eM|Eqh(-GD@-(1IJ)qN(N-9lY`J4hRn((kt+9{G0Z&xdsW ztn`}SY}^(R&D5XDF`sYh=x9?MHh0Y|DLGiRvU05No$^CBjD!lgZkqSi+gUZw)}yDn zH59g!ith&`Ju)7OHsYhHS;Cp_#(J~Ng}*sI*f2NoV>I9JAoJ07-@?UDD}+<= zmbPX^? zEKja<`WtO zFdF;~w8KDk4mbfCs$tQ>L4@KzA{a_O)-GW9D4<3qCiZ{i!+Y4&aIS{= zMTS=s92sBko*>A+tgqQ1#G}l(jPaa2xedR!TT{H-kb8Rb8#RLOPmKP$Oj%}u;Rj*n zkuY{eptbWk>A_9ItmjFBS%zw@Z>)nAMSD*{kNp5Tn*%FkUt9^}SS~JK$u!TgPr#47 zvd@V3s}?)=X4G|@xXRs9Mm@=RR3Al%A}Uuz2>>Jh76! zu)pe1#OEg!{*O65wF#i+fpBnHhlmul{~yLBM2~8f<|jTSG-V2Q?Th*cF<23j+_bZX zS`-Dxb~%V!fh2Co{8DLQA)m=gigV?Gv&N_No1B*%2nNu zep05i1jF9^d6~P<@wJ;fdJNQd_T?7Q-W}j`PW)!(6w$0;SMSJE^{@~YSH(3WwZ{LD z*$8+28kz4|-L-)E!~tUp!DHRj4Z|7lN1nth^~AC9n~fxM0i&&v);5NeGkOO{1Dy_U z(_~FMjs~)OU5zU5J`DYViQ1zsA%9EHHu62De(}c+R;SMj-(`;FqE>gAl(=MKaA9H5 zi$aF)EoB$`0KG?c_SP;|ckKSjDr@<;ct7%Rv9|&jbpRO(Vex+oiT}+k3qmh&$yEWe zfcRBVP>Ks*IJ>MYF7)qTcr7F$fNX;jg>Bj${P<1BT)`NO3O`x20+kiA#a;GVL*6ld zp%Z1ffk?`!DalG!;VPgzvb=TN^;Y|jBSFDf8Nyw%&Qx`_N%1T$=GM*_wZ%r90xNh?K!cgHk;J)+|nCzN3KmY<)=t=YjQD@JhZ z(`y*6t0k7OXx!(hDldNJrFpyh8sRf|f1hlr#HPUWH$mgSLS%?V;jXGq&aPbV{;Xn# zYN4iWtH&s`-Wg!|4K{MzBt58!Bv>!bSg=!KI~!`wezuGFTv|}MSQIFdU|Ba>}T>dUZHsT$p(@ijH=34hVgo(>k z05{F<=fcw?Li>7ASBjDcIV>702f3>Q3T>;J?}nn*E4SIY2G~9D$-rKQtVaI${_sTw zGtmGCBKMCC`+YT;O(EH{6!h#}&al0EZDFw6l>@TWoFAOxVpQ95H@@+ZS_F0@Lf;n< z=vx$&HDJ{(kCC>RcvH>4a%|UZczdU^p(crN zWG*7>ZGz#?jyR0D^AO{$f?m?s-f_>aRg&42awyTn(J?6#|2{CSb;|v2ZKB6X+>n5#Y(9tc z-&n#0LiXGf+JAPtEe=sJx9`3Ce8%zWG4q_Ieba1Z8IE7%+W3s<`2CqR?<7atdA^r% z@|BHr(WC?iQ{vEQg@b#u)|3ji$K7+*6b|fjo8huYnGoUkp|fYsxnS(_eCA! z4d@C!mxS?ZvZNW}GLBnF$u#Ia^;hk=zCSzl_FOM>oNlR<` z&M|(_R}L%bzR(xy%zRSn(AhABka2y#?@Q^m7n*J2v{)w?cmsCV{(EB_ra{XqW3n!F@;eI`#G9zQ-rKB*&aVdx^t8#NNyh zSBjG7Ej*D9RcM#u7jtua^4Rw#GijnuaK_HH105&5it?D?a%4ee`sp9;;~u>aOm|$w zbXS3!WWN-tBN|Ve|Aoi^IfDh zS$E!q-*$t2pUWS;Rr?|Z2P4T_(JwGFS&h<5A92i2WV_9aiWCv0`FbXC=t{=hi169n ze2JanugEG#9?oj{`7`HDwGhrhA-V`7jF9b_ZI83_$A#uQITEoQ=HGL-A=2|IyY{`waN=iBvV5o--IMs3AuwMego=JLsWPT{T%{3&~tuBq1wD=o|CISSaj zoH(x*Z-^*Zb71r&V@=0lu=svpB$j+;Hp2BW4^bt6-1#y<{PaztBbQ?1(~4^j*AlCx zWfU7W9<8r(baxQo)_BgP!P(2&sER)e5Oy|ZtpM*87Noxn2~|`m)qGT-Z6wamv|8`i z?HQ;NKh;)2wvmd{ zZH$<@ZPuIh%d=D|=Xu4R4|B(4Z&=r0c$7(`PyAd#0_6`*bI%un#_HNnbDm5q3rY?o zzavlo!h`dJ=CEO9=tFvROM=_Eq~IYT--_poqmiGH@vjc5*X;tB^=0ZJ#-E*;Sbdu- z&;O8WpxzwV&+w=BCv>ZJuI0(SOv7T+wRc=a?B1sSskYbnJL*yNWSPBEvzLo~RyRg! zYvJ%Gzh73@N5}5O#@-3~e1xz7V|Mm;2{N%Tb4Ex5oK1kxyv@bmobC)Y_qTR;eayRC zXKpQqdc*~e+*fViXf|*5ZGMk#F4?WBEkg%jXgC~wX41R8Uk`r$Sb-_F(w`#t>xOt= zt8Dftg0K*S+CHXy8zmLXYou8=u3vv@LzPMH$VpVf-&6m>*kZrLx9 z>Xg*QSvQU_Ta%S@FE1#lFYYpZzI6;}!bSLnK$#P$2SkKl`05V2d;_BX1W1R0Mpkgb ze;9(O9GvW*@)0(Pp1rNRtIZ>~t2FjS5kI{HkfIRb|3B_HA+bxKB?GCyyyD0S1ui;9 z^q~IVf@t3 zQYFPRx344n$O|jeB5!@Eecv|39x#-t_%g){9vfwVzE0oN=vaWzv79(rk?WmiM({&eOq z+MkX`EQY})<=7O?#s>mv%S&8_(>o7%3DZ1;G8&q@*+lYqlry?^5H@lSRqxx_1hOWg z{tj_JbD6w9-rV*afi6iy`?yF+ZUlV)mTTlj*0*M3ZEnArDM?g3Vd_SqT{TOMAJ$eo z$+L^HVEjucuB)u&6sBt&qWRhV&*O~Xp})qufU=Jv8ImW=UhvbmU^@libJFKY8{SQC zwLMf;;qr$he4bHFM65eKloj>*DrxIATb4^{ zg2i`BDbpgEGQWtu(6G{7E5{4-;}oZYA^*eD!Y{7_q@Sqw*Y(;+iWk6# z$;m%9#S1_!-EFS<`!;cA6I*@cGo9k>3%N4;D2xBgttxNY-+N+ zszZ&Jgb`1R+Cqg*RDRBjzl|yzO?}E?uf*vWu>Go4mhPEt8$V%>xLaGb;?kp+Sq{od z{c0Syd22I&{o2f2=eYlxt-;_oy2#Y6=EW~u5$hBVfz0?go{tJaaXl$beWj*(hK|Q# zhlq+B3ULE3Kdfg=24M3j3EYhWMle_kWA7#}GfJ2t!YlK;XSoNv_K%d?6Ry2Y7jNRq zrX?smV@ieXXhu&-j(3hLkPi9dcT>H)ohL_>BHGIQ=|Pge&f>Lg-{r_-xQ;+80g?XS zr}%n{FR@j3ete|O`M@1(mpf(V`T}UgTbrP(_wp*nPYrV8aiemqbZ2$P(CIpOca!nw z>AgPwQUtYxK`XDa)Jv(K(;@Z6fml;)oo)jJL^%1kI(wdUFvGEYp325_XO$Ueyl^>? zrLegD+URby{q!EZ6?_yTxu!DB#LHt?S21bIRQ6}&;m%52?g=rI{G=+8 z=5g}5M`(`Z&L*;ApD0f&$}`^b9RtM&;lu$M;^nq7v)jDJ_q{~XUwlalwwoD4AHS6F zdpqrmc(>@U{$ht++VNPzL*wsUGD9^65lirPp0<`6?w@wBP4#wula-wjzR~)(^W^pi z^p02()a<84lUck+Cp#(&N@wJ5ZmxC1%8~bykflQwAZ=CW@K@gF`L~XG3o~>4J_ioC z;YjZN5X&IQ{4~TZF7vR3)jWjY{m#xctjYT|t2d>KC2;ss0|xFA&cZ|j6nAaHv6wRpw}dWW?7;kzQCcZJT9t&bS{X6H_A$C6~n z>Aj@!=cN1Rq`C2$-`+T~WIb%kJ`ak$2FGJAs`oqeP8iPj&~kOXwRRHTTiCz%j0BSz zu1FeHtd3d!EL_9M(;+Z7oH|)I{r_p>ETEc<-UcqbAd0{+n9`si4Ffg?NSA8_2CP)a05NP~d1#E_5@5Tpd88D)?nt>pKDdd~m*f8Wm8*?sT5&%Mvip1WJW=Shh( zd7hf0KaWjL)iEkQSEI|!j%b9lRXn(0NM=Uk{Y?-CgV_qge!^h<0&lF*>k9|Y*}lhn zNtKZ^zWoB2^`m!6+n(>f?;Xw%TQyzx>z6#ZbK)DwMr*Rx!)T`6)Y)q>`N2KL_Yotc zzXZ+j@cj96r4=?+eI)|DCnuZ#b}83>T-J&hNG`$-MJ!Hz+`__P5m=Q2a;4WB;|I|4S)Bq$lPBj3biqil*I5QRicG}1pu_1CwYoh@GE^-#P z1q*6%1zX1pD1jA(u&Q#WTKr`;5FoPwdN}Ta-{23lA@V2g&J6_o^gj9DKkMK7Lbw1J zhvt+-)>c(t0C&pY^?RK6p0@}dzspAHewF?1;XHg^w%g3=qSU0M9j$LYGFI&7(J z>WVD-whYxa%b^OC$A8iHShTDNHy$ccQ3T1kide4hIEM$L#N(ut(5HHTX%p9asPzu;&7-XX{ zJciVlbkx~*SJ3g(yeS+mKYAD)ANf9s+1?Pl@7 zRThi=6{E!Hgdy39`Wi#J%LcHKtlY(TCiXFZ%H8KjV={PI6>~r?(jjMsp{lBcJ;;pZ zx1AElhE)FI0c119!0>bgTqA&=M(;Vbf@@eK5kL<7sgZxJ2y_!Tvt#&QUr7d0fD1Gu za9o@jv%M5>1$>0_|7*YqEE71hATS~LM;7tdsrRECumGA7h(my~O1OSy08a?A?w~iS z6LwMqkOqs8SVm1ilMrMi&U!_N#64(2;+i!9CjtNg!VqWYbK-h{{i!+rv0Yk2Pypm3 z9L_%fb}0nMjTr**0HM%XEF?u-k}2Q|${=C5bSprZ6+E)WEkpqxY+%qQoKX$1%?7Rz z%@81{-#rhIgUi>kdEhoVzW_{#pC26YB0Mle+$RC(|IWekE&#e1VJ3DRlmU~9jRy*h zyTgyCWIQgOOZNf~`x~LE z30`qic&sAJ0Lh2gt(7KMD@w8ploP1=H_2}sXIu}q*W|@Jyl*Et2ii0=m~whGP*rx% zl_W>dIJPxp<52t>68*U^F3Xr|k#tih!w0FzUgXKvU3}J6z)jQ}A5I!%rp$STTN^{e z8hKGgggWVIG)GL>)9{O$GT{Rs&Rd2AP|CEBc2$jB;ZLzy;U;RU8XeFzxDZXG!b`GiX3R8EBzzKm*ZvtvE`G|63=gDr%8N(c}rDw{8UQpLC7=}{KU*{3+ zGwRLmY%>CwrL4vjNtpu&vQt9@;=|F<(B-OF7N9FDKg3molt%gT&1KINCAn;F4Ep&^ zr2=(ZRa=dh?&ZP;YDL`jR^NKG%0)1LW+S$iJ( zBW@8bMqk1IEa(|adqAHooANEKuB-AWk{9jgTBaOV-G5Uurr@ zf5kf@+NE4Hj`C}&t97p3D1Gq~a}QG&&L(#LrHmrEsH)CR6jo#L37 zlGdRr7r6e=f9+LD+_67E)=ZXZIe@gg-o;YM&0A9%s8YTMXKA)5yJ=)1Qie(MNCLQL z`P`Q;l10Q5@{RIxDJ^UlU(bETPM&wkuf+I{DVhZgXKAC z@;be0ymfi^ZjH~#vYX&AH#7kw+vRen(4DsA+m+f@Xd+tMNkHo&i71y1{?b7NWfRkk z!pfIYZW~>uKAGR#Zw+imkIe?JqcpGOl`G=y+ycD_ocQ`RwfWz!9*RzJsmmB0#8pW$ z*-X>Lc^qv0*qrZ%4~AN8RK?s{kD&Byu)$w&rk#0ldDnwxH0}o7@uUM1bLdttnK?-= z>wsKafiMOb41NoH!9-$&eGz{D(0XOXL`nQ(wMSreX|%-0FiN4@3cIpPKfc`lViS>l zz`Uv*xfFKI-ejM-0Cm4fnk-i|aG%hmqAKWEskDC8t2VgCEk zCk6{14b1qlT6#%~5{;9u-k}uS=srQo39&~Z8IJ~!H@k_4Q`f5WFw?4s2JlN9X|Kela}`SioA3Yh?Du(Kd9C=Bk2b4Td6>>PIfaG5}q2 z<`!Efs#WZ2Qw>HswG)*~N19jPj7fO;{sQ}fTWJe^jb=5XE>z3g6LsSB+Ah4Z{yd@u zA=X3u#XRFtRaDsVeojfyh7c-}gTK>_TOZ5X5O zk2kx~C>qx4WdEzLttOsGSj;o1VP2Jd_j)vy-jR`#?WwweqIBEq^UqJW8hu-J;C(XG zr<0Cvb6+NT+ox~w&Fh!r)8wm)Ht%yNrW?&VwjtBv4`gYc(8*x37_;k@D;TpsDrPf2 zyRZXUS^B2E$~Zz&mz&GzO5_+tD;|XFXgIulm`Yn|Yhq-dz4n2PTXE_{@xX+d>k zf59`+yS>|6qRQZ8!P;t>xuLpWysUwSt1}pLr}(AZ2XBv*&k3I!dt-(!EWKaY4WFMQ zx!zwdO9wgH@eHrRNYc^i$GrK}Tj@Jx#Gxy6PkY=erXIH3$8o>mGf=$|>UEFAcKjMT zA}ywV`^uuF&&j58Ch?Iey*(vOan4f5KKIHZ-!?}xS<|C0@vjs;cQF#*H=i<$$Utvt z-@e&5_Va_4p8D|;irbv4K=;#bx?yBQU3hyGV%sgGs3q5gg=p2}&Gy3*o27I*IsT*j#J}D^ee7TLhbOLSM7q=1f8%jB?(4Kb&|2Gv zT72bU?)$ow&^sT@u}?ecB{R;IS|-?=la=)zjPU3pfsl>wTH5jw;xpn{OYC0nrq$(e zn9A*{AKVM|E5zifYY{=yp$}&}0_&_dDTY6p*RM;lvPSP@QmkaM?UDVT@juo*vs~NujbG0q~zlj|;p`CKAO%P0u?w)kLht5Q4G2t3MU1woV zIb}y>w?el{q{_uQT_rf!TdPoM`Z1e_>r=i>0h9TU%@5}6{L(N)J}JVup|lPL$=R^- z_xfYm_`2GHjjLlUzh`vUUY;c9baF`28Z7f2d(Idwt)})i+2iYxX^;A-PCCkddmgWs zOS4Tm)>dPry2?62!}>oc7w_??pm(TTiuhIz!1v)1Eu+~_>xF&21)jE=!~CsCLYMS|1U;*yEtd<^5|-$NqT@M6VK0sHLyDbD z7{C0MRLk_B{C|#Rkl>!{Dn<)sNy?|>V1YVw^Fj#29+2{B+xVcEz$7W3K9ey&lOPj6 zn5pIH=*EQj#|tPqSUQ4Fe~$u{Z@Ab7__^( zDlbHfD+J0JVsrm_fOD*UUsq_o2)Wq}k4LGG*qph~zxZK0+~sz?MueW9&Df)h7gH;b zG=w4}g~#`f)+Eag)g=2}(M?<1TlN{0GPR|Y8J9@q^Ez6Qk$ENpdaRFn%P>)@X$t)z zl(I>FSH}j!rQed&NaI@but!#t-cOli2qLwU%0DA-K(3nJye1PX)1|2%LG`M;CSyOE z&oSUi5>Xy0d6_Say4#d=%vX=X2S)y?jf`F28a))8tU*wjsbzN5DPDW|wW&~#=9qw~ z`T%C&#$h!7n~vIp&W>2>jw8%bM{rS;dfz7bh-|gYsHC5_U{455QvSd}B*|756xu8k z66h;d5bR?eAW!OxnQbvQAiQUm+?odQE~nFLR<_m=9-eFADJM-at#0*iW0)fC9Uv?r zW!#S^u`}hVY7q^2B)IlC=6GCK_p#qbL#*13oRZ^cg0W1e!xwzW*4vmdvNh5S^kgv4 z072S7o|E}-aLE9zxHmwlmsU&IYn`YsxPgEWS_ZzFYX{ppYKM~ z3gXzMY(w#ru7IGQM%3UtLx3eS|D~sf ziV0eNBmdH_x!JcEV7rAh1)eEf2~qSJ(fQs|joO$J9rR~FG#yH~qqZ}+I^!kPIdn4< zZ}U{gwH3@xB-l~o%H8i=eXM#SFtLg)-i=e}AB{q%Dv%%b-gs+Ex4K2Xs9+lp#Z3Ow zK<{2uy}0SAE=eK7oYm;}|1?<1jmp>yxU5baP?N8!H5$jD@q3s8Qzh=M=>Mqc9%n`! znD1cY8AYNaVGm5C`>+<#>g!1C5ZJ394L;~xd%P!(5_9?>jP4OWs&(F_Iv%L;D)UfY zFWYRYCsQ*Q9^%bhw9yb1=)&c%*+4Y5;oS7%-$CJnfb9IELD{Cw*>ih8X$>W7Bv%SP%NbjUBpB~N6Q z?5z9^iQ1ijctv%!J<}`ktrqNYeT-YCq$(jcum}5iIK)y)q~{6g(l{4GPmnTb^|{wi zzO+0}0+7{4G$9v=+c*)`&6u=$SZu+&! zXF52qoGdXo;iQpd^(rU&bJAvmrt?TajXH9KK?rI{J->NE(;M=xWo@9KVCY=~v7YqR zV!fBOy}`y=)JB=Q6;Zf}a>drPN?@=bnolJ;BFuJ`X!lR}}ImbWYll{q)1&w5WEypSU_S!xB z^+v2&zWLDDU9ofZrbsf*n)D6R3%kt^Z|F@8d~2aEhbWjfnSVF%PYPJwdrmsh@orkK zJ#h5!*~JekQkI09MD264EpqHcuU|$`%^-Jkw=p8vbGm(b&qz+Jz6*DoF&yS^JjF$J zQrw7jbOU7IIWaM+9XV)194pi0!8~drAF`_>KJ{e2? zulC-O7Wk#-{Hmb$$O*f9b0>QZfF1MiMXC4_30HQpYb4eC>~y9F=aIzmDGt zz;s)2W)%88%>MQMyIAIC^68^KJ36i#v&Xvd_IJmn{6qI)ZsW>~l=*upX*M3O#>Z2{ z_cbBbU@FzBBwkc|`ElN{eBMd1_C~kC zL|)J)_VAgHRbA?VPWf&~W>7R1)^KIUjdaADbHfn`r%xzq&)SdQIgcR2);Hl86G zjgHz;G-}i&{?vGEl1aQGDjJW(fW{b2yb@!gCMNMrJo5im_4IUAb8{uB`>uNL)l=8+f5kOJ_c^|)rgp4SrQf~JkL4BNU^v*lXhp^N@fD%AGkX%jP*caU zL`7(FcUOO+tG_R(D45Yw5o$^Fb+7GRoahT0_CP~oNoU8T?hV2Dp^mN@}$6YDVp36Xijc@Zbb5-aOJ>zfp*zcqL}U6M^kV2 zlC_Hyy}?m+O*4XZ%e(vf`xf_h_VfphDm6M9H`kl!=Frn_RAN<1Rk%tCNAMGEo&BqDjsC>y zo>jP7RidYFbcMSpCC1#hO}{A{`s-TzF}EVr*wheI*x7Mr_N0!!L@lTs49%Wo*3>lD zo;WqJYF(ngb8$yShkLKp-{yN4Q^|v#(zUpINoUuxAgRepCsB0OXau_#`2R%Ee zgcUGPXI~#yM`;;UWB5@*?AAnoa8#%z)ZLW`^{iUk7wTW$n@EKE*LQEZWc8Zi1Kkz- z%E=jf4Ka5m7JPW!bkGJSbPc3nwfvA5UggOWmX(kv(-Ct5+NBNB__hvqEr>`ydx zcY*`Rj~S70B>e;kcnJ!~O5{|FJBPrFXXhO7SBXe; zX1nmOn>4MpW#)<1y`3Ga8rp0wa`0e+kSdWekic!-v${F~xkOMUa)gXfjEUkvW5t0M zVZ{Li03i@C0!p|b?OmH7KgF_ZS{@IWL(bhZxnal<)4i5+Z{58tR{d6yMyg6c9}5Gh z3V8wfcEtlcR@i zPfEi^4IDH4oDotudCTZ#NwIFUq!G#QJT`nFIOZuS`N^;{!Ka4vDk64@t%z8ZDP|Fh zNF!?6;Vt`F<={lk!61R2%ZUxsrq7%FUG9Rg$CA$bJ0-S+E_h(Mou*3l*6TI(WHDK>&<`7#754&h{IEbxv%$hbsP(kMOtZsah5qLg&XbdW8@F2teLMh{gY%j|y1&qG zt8Z;>Zpg{+xrII)&WtY}Q(1n`>V2~eOC(ng-I~;EEzIJTzj2p+c z$?a-uqe4WW6K~t!(bh#tt{cg(CgKD4SD#7*`DZm5K^}o1uN>GgP- z`E7h=O4_P18CSZPU{jZ1=5^BxC`Vmp6 zC%2}?rGETPV2re1oC-5v!v?B8_pO`qdB`^yP#J*7gO` zVMAQ2D;l}%py313^dHEpqvTikXC?%qqjo@<2}DQJj9P3YI-cBqN>4I4vmTM?6*EaB z8m>-*eDJ^oJJW=ISt0%5-(2tRBm&^`fj!aIHMSv-NTOqqdyQ5^^fV z)yZMy?R>|dE{A6~#`^njJN}Cu?Q>t-BwW4whopWtYgqlShp?e&DfL-;=upEoi?U}dd|3XTxnzLIe zida#Kf`(QdHgLf(d*<}&$vNF4?8gy7QxF(9>oMzAWnM**4Gd{WV8f$yTaqrvp@Rnw zqM{JU;|GU9wIvrhiXyicMK&y33knp(3C&nF0e*kM82IPH8G+=F=Jh4-?x;_mf#6u& z)(>&29|qPg+Aom&>B4e#gPPx&Vy2X7H^qz64RL?nFt@pO%IsOWbOYt;0^z_#3kCxY zOdtV|)qPiboQ&R8!Eg}BlNAo-h0WZkS!Tl|9~?;BtgsD}xTqiEL_ZAtG%+NQoY1i* z8SO;qEcvxg>P5(L0OBm{nFLl$2_(%#x%z?O_H4!yGo@TW6r~^H{*J_~nn}}ZXXXS% zZvDVT7dSvL(S;lu0esHVGjv!$s%{`dF@HXKR^0bNQ~9Y8=}(i{vshf5&ME&;)U!g9DWAjpx(MN*A8gUF!r z|66?z$jK2s-O0@t3{U=M9dQvV*V{V4uw8^p*MBS}PwU&QRDe;G3NZXtK>k>gky{0@ z=}QG>Gv-hTJ3p30my;C_qKhDq#}5yK>M<{Mv_d|Qx$qk zUmg$j@bQ;hsGA@wVLOgA>q2eddtd35lAF&gS4U|1eFbJpnWm8vE=ox#VSg>bJ$lnO z&zIyf7V157)=|;!LMG+cbqhRpQrY=c3SEycHcXn){ohNlTEXV~4kk84g#qUO$NjLK zK5SYWNFH{<{xr=Xy&qH99!xw)BrV-bF_63IyjH?Nnmb27K)!2)NN@WMQam$X!7fjP z3S6=mgMFS6QHoyrE`q#$`la;V%>Hg1Oi{Ffr_P-zFH`825&sN@tr^TEzrq#?&;(pE zROseRGW_L>lGk1^o+R9SqghrWH2o%^C{e4UPOco7bKy-=^2u{|FS$XBAb8T{$V0 zN8?D8k*qso6L)oSl>(Cs4!tQPot-l^F+y`0w9R)ya-2QH`fRzpm|C1mzHzdw7ywF( z1l5W(wSb~31Si7>j=bbbDfzFjm1}o0$}?N&ftgaSex>CS4&&QAoC_x^n+W0JWLD#x zrpETP7v_%>T6|C-PE53;Llg%+GFYkxp z{leiY%acl9}G?q-L1j!}E>ol3kG?D282>);66jA)6dp+PN;_@_k?DhAb&=O1j*KvCY)D z)x5WCq^{JZ`GI6ba?RzpR3^1+Cd#Uj?7yZpqZBk{;FW8R+#`ADRlAoy(1>W{1zRqC zz!kr^`k;PNb6t}Ym2)3H%kZ=irZ9bAh;|dLIKzFCKMuoZ`xljD_C)q?*7IUtlR3;r ze)BsY}o^e^h|SiCZUO5LUX&g))M@flj&jk3ZJss5bSF941P{rVE?5?!Gj*h?2Y zG1${ItK%}1%*3y6-!pmV)#oKEZy`=g^DVB<(V_$Q-SYcD^7C((>#pee!yL?%a?LP} z_?AV$&R@@P{E`KB)Kx9WUD?fHH-v?q^^cg8tIU9-T**kw12oevdER+Q%LB9%{kNPH z&Ex)PaR+I0_e@T>XGrmp6FAgS61uaaA~6(pXR=aB{%hEcm>77M37NnhQBbZ*z6aok zU@9&qb>G%Y3#0?t5Q!ciIO)!V0wz~WV2e{RLPC@Ap=jJT3JR@Pz)+zP5~na(LEwjj zY4V1f*CrpnXM&8}cX`0o{t;zh^+4Mm$uW19tNj@nlg->^rj#p&BEtI62_TpD=hEU` z?LVWvwyoJI-}4tkG)2B_?VnBOv*RXt<7#l{6|42x*W~j-wE#@94+B>nkk10(NLi9x zGEo$pqx5yBTLA5}0R&?KbakSnB-6yf#|#K)TDR_R z?Y~1>oZR%_X)p+0e9$!rBGG}GpZ!!GLCi$0b4RXXt#vgN| zm{G<0$1piI@Y}~el9Hco-M!3by0MaZ*z{TF(pz-v#hLD+WcKuiDJ@fSMlo%hX0TA= zGQ9Uy9>kIvfi4Dj_zLgd>cP7J^w+MmHdZwiyw-jI_{VjmzSU8BV4 zj3^0N##2u}A?+zA*KJ#$9QoW-sEh9BTy+se{{@mp_|9`}0jp`VRId3J$?runQ_3~p zXrUJWRCB_>-;117GpjCBi0f~@(bA{v<{KNWHgQDV+Ud{(D)7)wi~`=M2`< z>Za`MUtStj*38+A7n8$ZDHRq>y%tOrUxmPA7Wz|YkgO%sryoz@nN&sCOSI~Y+tZ>W zR@>fkbl`>GZwVw@UhGN!;kA{}5sk06X7;sWQETfX*zf(t>!%0cT`@ejTY;sxh-1uO zSC~`hPMa}zawh-Q$FZQ*Puao3>WZvg8(4>)^XGZ6u)ruoNBGohW%C@&V91{W92lbb z#X;*$5J>jD){}hYgT0cMzEv;BjO2@N zx!yxuu`w~{?OT8eHdlXl!UV0sDqMlYvnY^h(`siowdBGCErH68i4qiuYcbJwRm|Ir z+VC421V`Ib&IL?lgG(^vPa6&`WjWgLvsafCW+$6jt~24=T2!I6XdFD^b{0hJ-B;yg z*9RqJ7$Tv@jw;hYIl>@{-64x42_or2(aBS@KhyEf&KV@1p`iqA9A$qN#XDpI4o^=- zyxnd*geW>~{lLb~4SnFSf6fY6cZH?ltzxv?sg_`(<+M%%%vxx)JbB<-XD8qIU?$od z=^wV(9qlTSG-dZUy6eLq1x$q|_d7@{PeerXyI9N=YGW#-NorADhm!~Vb40okXD*M5 zOXGI~3)QoxH8nZuQ5iSF-Sb74VcU3TEH5sL5YEDk4%6u~%x;Hk*d`_aV8AW%z?Zz-Y zq}Mjx^`@`vJ#TwsdsRo@@@xqu=>iNUC}G%LlWzF;I{|CWNc8Fc&&j{ku4tYc|fAJZD}G&8pG@fb5!; zwKntSQF#%PiAI!eUD|i(Ji~lwn9DENX@SA%%bjOkdW_2&w-L9PMdiP@Oj|^AskLgD zG{75|dSZ<9mYn?LZwH_Q%3`Z^FR2j@)=hg!8HIs~qzh{5sJ*2YFh1+9>~e)sdYgKc z?tAl(J16I}@hO+{&8FtrQ(GHza(-?VQi4s%Xb|4d@&Y5)vuKb^E^3*8|CmKkv3~*2J3hA|%>N!A?c3)*d556cIGF+963z-(Pu6|Bs>if3FY%voI}LdL;D zMp-xm{J(6l!u_NSz|hq&WHWQ_c((XbXV3rx+L@&RhBOf_WWQ6jJLj=Tp(73jYOMo4 zmd2)T8!EjnTYubB>b5=|E-i$TnOB)nGLo9CzOXX&e5G^@PD0sTRSZ|Wl;61G>U&(g zn6ql;&TDguo&3BMHC-o@%}Xf}FX@0@eib7khVf5IbWQ9P*&I_q+}oc*9A-)nUX&B} zPDj1HiYALymOj)SJ)pB8TPk)bctEuX+bJoj3Y{2{piLl*gSQA+Hkl?=Le7&Lgo|__I!o{j|&oV zXY(0fo`&=zeGUv#?aFTk3@Yu>of>wel#;EBhXV^iMcT`ncr3qrLs)fpPQW$>EwsXo%u^|yIHmYSkb3|c~@OMgTC$~1#)#oy>avzstS2a11$mx#f zf`Jd47tH1GF-&30ID72cf4u^m7roO%%4)?^v5I7K_~On9Bv}N$_dFgtLI9qu7Cy`BTyWKQx@qZ zyxTddPFi`Vo)|0rNw!*6N|oZ44knPVvIP*Tb8<+bTRPT5LCLg6DiS%ZVuK>Jkj~w* zswW=`SEfEtqy!SI*#v=Iulq{Q8d7~qNOA?}xU(HxabR-wuD;$=`oM%i5eI3X$u$pI z@2L!hNbj*wfxs@=bWhJLS0R?952tgdM2f-b>}7^3EqP)0bjdl8FBqvSbm=s5Ld*73 zx`;a5$Lfqr(~}3iG~9YTE}d$3S5i^xjxOESt23pMsX2yp0(Lg>NF4f=hk|&1r-+$S zs#Dag7i0l)2Rpc2-!yaH+(~V@EWq?p2|1bGu>gHjMICo2mj&p4Rnt(4E$yY^y1v6N8F=6^Mf$KR3Rl6$` zn`gVP?U^`(+fUJn2R)Lah&XyT`VT7 zS09m1PW@!O^pI@*GbXLIfP{Ulp>@(^M9JFfq;%&!6_o^+$d#$>bmkuw zbgb;s$pxteT4Uh|M;8MAPn<;nJ#;3|HvRuXF4oj!%gQ`~Kp;wP{LCORiimHP3-QRQl)Teb?kE{#60~ftlqLdHd!a#EYU|l>Gj*$jA3Y z@|(`-)H^3GY^Qo=5&7i6o&)%t6>?-x>cOSb>9Tcst+bwS{XSOBEUCtNc!xC1x@MMC zo%RUqb9+*I&X$7zb!VXDY%Qi5#4%EGxx`tH@0o2*s;OzN&E*{o{`oyD8uDzwvs3NY z1pp%(F1R|7G%n1n<;JspDN_hAiowM)_k0GfXuy-!m9dFGIj-%Dnu*eaoP55cE0 zBquQZRfJjH-Z-rx*FlhKp0j*d55eG$_DvU9dg4QFq{u$cnmv@n3xq;OaETIk-A#LW zg=!IhY6)QBw_OwsN%eX~$UzI=0>f^JLCn#z_gxm{I3-f`9O+|^bX$LVM2e&)oG#rb zTaUF#U$NFNlB(f6{B%*qd9aW7NktY*O@paM7${^jpqMG?m{Q4V#8VlPvzv^X<)oih zGp|KuN8BA%MeOk6{psv1Uw|4ZLvhf1&j|>Ekd%7H@h22~N2_*pC}&rv=qJo9-(XlRl+Z3pIs%ls*nlsLpKL(vs zMwB5P3N4*6J60pxlOsuH4@%IKp73+Ykv1mK21}qJr&-A-LFd?y@l?pDMmjaEzDG&~ ztbZ(*)Aw$=uHvtS0Yvfr{t6gyk zFxaVSH=QM&7#PI*87-XG)Mt%_U%>92+tABAnIdi^loWghPaoy=(>t1rmk!683CR9?Q1@ z)I7B@7_rlq_dQ$M5U}p(L#if_fPKnyrHKH*DdzzWGnOboLGg`KS znQ3)%TN-ke1ZX?2UiQW|oA>K8~ zQ=h51r8BNnHfXo()RZmK!aYot`uUE4DLSr!z8$LD*aNwns+%*4981;B8AalvN)H33 zF%RS=sw8D}Ph^mKqZOK_rf#`j8WXS@K9MTLXazonOyr^!8a)UCLwQm}nP|m^bEPw_ zQ*V-HNt$)lO>oL|azN6-vW6@<^i)g@zgdz4CYN%&%XM!VLW5=xJC8MQ)I#Gr`n!gy zIR%z!YfUcQYe%kFU~$pR607XevLU&-6qd`HB*^kCM5Iz1i z-TBaywLUd_AW*ZFpaZ16Km!cX2EOcwjPAA$4LWHJ=D$2djT6gt#9;*B@ID~ z(-$hG<5GwIQ2G?dkFm$X?t1VTT&%o^P`PFuG+!QW=JN4qb%z%(wNqMWHRW{ioI@~N z`z@QAF@t<`yu@-<5grV1avyhVPU%|Qolnnj^(XF{h^y7>Ih@R&I@y3?uIgCUm*1}& z9JkJ=58d%%uV0PUtguB37_kE(jX#!Z1J-_9q#?-%o?T4vF~k~ruQXoP<7t!_){XZ{ zBW%_3k-%8Q#q4 zT++Y15ADj_o@|8K)2c)~pU=-E%Z?QrHRN-&WGgWNL*ou^$=h4UpFSK~XnD7;WUKDZ z8A>m`w~l?pYbNB8#Ue|eHN(Wvxg%I=t%ZBbV^hDpLHTKGTG8UmXAtmC&Lpsrb~ zw^B!jKnBG?B!%g%t(|iSYwRT`_Cf$Vfr;HaZs*w#X1*B+nuG$H?eOmeq7#1lpYH=aCZ?kOO zcaPL(jd)zDlOu8K^v7XxMbe&1)K(`iJuamHjonq9(6SuIl*;d^aEFet&|r@d$?U?r z%o5b>qu&S1QxUk`Pn`%;po`o;WdMUaN5!$Z%&vZStsF3X>EZ%okWLZlSX^CX`vf-W zb-l3Vls@oW(}M#zymm8s)?Aywj7 zg~9Vd)cg)SGo@Sy-lxr!{2rdQFiFLeL`W(Ev7WLRPU%x#Sl*}VVBr4hZ^+iI z55ZId>o?2Mxb?^msdbD~*wSJIHBv-DYbe|U1d-l{CIm5jrdX#wD;+|2WLG>Z#ej{$ zQyC27XWL0)rr4=!rjV-^vLVBI?J)6{Ci?n1ySqA8Eg03mdco+R5+xaLRXVoSs@L`} zC%d`}M$PJ4+10(iYr$wX<4wyPsWKmJiC4AMO`^1@>%bAY@DdcWDjr5Yg2Mg-M9)Bi{0TW#UK&(sxV2it1=?=sNy-x zJNpw&-JM9WBtK?E&`lN1D5}D7119@~3Fyj{=vqQFpZ(m(tNEe&$&(3um*9aB(bd9C zDsCH^D<^R!!ql4D#0TC&vf(p* zHP#W+ATL};4Av-VlTAW$glh1e=zF+iAoNjg`FHQy1o>?z>_kbT4V*dTYkQjZ{qXid zcGSD8a~H=z9?C9;U6+_jj*`xF#M05|+etrCNk@Z@o~d+)7Zc~>J)w>r$@V`qi=H2Z zb#u9Ru?T*Z+$gE%Q$a&p%rdYh6&y!fGhdSaY00O_^wnOeWxtbF9%|kE7*Z-8`~*>i znIA|e%dwbs(Fam<@}c=7WG$B5KC?2l&xh#eYjTwl<@rMlJPSZ@x!R3}p7@8FOS^Gr zTe!SzHa0d-pIs-)c$S;f)d0+XDV|DaZ@Q_w&a!TNP+|yz0%S}+@(B?dWke8!qcZYr z>-bZLfdkQiNK7p;f}mA&WeH5@YY^8GO1E=gwYD#t8l=a3aKScIXB;aTsc|1ml>uwV zQ_zDy`vkobRcoJ5Q2~47e-4(kWXGb))Onvu|3X(dP}^a!U5|{C`($ZcJw|?ah%01p zkulB8cN&V8E)OUO8AV45f=nW6ZbS^qh7Dbd^Ry|^?D7p)6439P1!TWf|&ClAEmeHr_eG=adOMDb}5DB4K(yh51B0t^e}Z4}YopkbiFYG&Ztl zzCM3w;D~dET=K>q@}m3hzV7|Ett%39Za;Xc96$7)ZO?AH^rL~P6&oaJV#W5;y8pE8 z*X#dssyZgR$9v1}+GBP_<&zKJf6j%WkKVoS&27COe6Z##^UvCHNcZ_e8Y{jT+}yln zape5B-ne(ehRUY%x6U8>ee?cvCpP@$i-%r)*2f=Ke6(%h^|u~(;mc1w_pg6cWlpb^dOf`P$@b`bLC)^;PA(C*S(kAMe=bXMbql)Y*02|GaegoQc1A@sU-BAM^X` z9)I$tw%=}ltNZe!UwL}Pg5;vLA1~=_dHt+~e@)%@%9}?X|EJ?BUp(pgy$C4S9e*S&sOkN)=G?`)m>>T$n( zq^Gw%)idnPxevV3ZGG^1lR4zQgTA=$3nyMNv*ER4L;uoS5_Pv-f8ds%Ed9x4XDx~> zo7XYy&5jAi?eiyWes9$$pT9qDM(uuQyw+@-eExn5d-t7`sJr$0uivxR)t$#(*}l4c z>5Z40@dI0*==gn0{hJHAPkXGn`R3+L*G!u7LF->eeb9PzW5+#9G4ZeM%Wk~fnRo5P z|2ci}H-}FD;mb3sAO39WxM|l1_Z@xRk<*X6f89Cnt@>=?ANv2(aK{7H2UqsCCx@s0 zeEPqJeS4*~wF29eA1m@OPeKl@c|q{hJ%&f4N9JIt@PwR?wo4nWXM*xRR>OXBh4soF zvJudXc(NmQuod1@J{fOl{H{{g!*&4A+EYdV4|4`hWoh|C70eWB%$-qsek?5>ab!+b zm1SKb$s({{Y^-nR#Z^^a$owVQ|+R(%5Frq&g z<%OXXI$)n0u>QVY-e7gB@_yE9L3y$q)~u07%gu6_rWaHO^l-%LsFN#`b1pnC_4A|U zub>n5;Dz=WFl2Lnm?>pCKRPWh;U9et=LaiiT==-?i4qHwr(t&Z_*1F`_^{|P2Maz<6X6{BZ8|Nu;ejKOsGyN*te5{L2ef#c z_Dpv1^jC^&&6gB@$r=h6Yz{yU^4#A+L6?J-t9RaP|XeiiCR zanz4O)z5J2caKZQSqnA!z|@Ch<#Q#IJN~7-I0K_$c7YP&PHo9*v}FV?S9QVwX=>Zt zSa+$Wuj;W*`x58o_&<6#FcsA8pvqvmITRqp z!oo$>-~a@$u$RS?E4zi}PoR<4yb&HAVoc+ni~qD4}OnhhYj{NL3srCVKv6@XejAr3445g*p-DyH7E zh~TnoNfrC5Je&~TFzsw2T`2y{UHj=zsiJX0U}APITi!2NUS;B>kl0wJ_H)0Cw~8bg z*S|meB)NnWhLD!5+2?nWeM)2pGa2K++%}~aH_dmsL0~fNM(Au z(;c!jHG@`t(;vlFsNJ#7+3wt*fw*qqgdr)OJoU~K%{dL&?;P^LCv*P%lOvwq{M<)t z-+pl8@?S+BI$+9ycWfE4*EM@I>^R`1JCFM7ad%uf=G=?_vgGmazOw1{V@FT<`lh3| z{bt(VesI+Hetlu+&wH+Ddhzmay}WPT!#D16>$Tr{`Rh-uKcw-t``%vq;pZzh&inGW zXJ2~oKdqJ#O(ey{7rP?@hgI z{CQ_9@73RTT4>9M8=tK@r28-Xp0a%9*MBwqppS1@{O>nky8e{g#{c}V+cshcINYceC*~YPT28W^{)fB_g`~y^o-3v zUi8worE9O7diju7&v|?CDX;zK_|5NbUhwoMV-rKZdcb#woG^Evn-~A`%uPRgQlBE5 z7wt9V&6VekKDuMt-m?z8YsYt&H=gv|(yMoD+o(>Nv3bKYBd<7P)&cPw_PMq8t_hFc zoE)e>=eZRRx@dzocFfkFrAD3h zQTXEtlWq;Zpd5Mi19h98eq`Oo^WRy!>7b97{pPLplm0RB*v)6%aLlQ{+gy9t=*0P^ zboMjh4=t%41(aNcn;l{j8aC?A=}hj9tDdg1D}2Y*LA^#>IJ)+MWsa0PiC!FHT{&N# zAVi zx=`*8SQ97hX29_&JFu>qBC1JXAM-CA&wk7MX}_{?U{k{nk+q2 zopZdiWb>p?lVa3Klytj&~BH-pS)v%8`JHDRh&-wpeyKER>>iL#>zR zARd<=23d;KW>0Es&v~4eZWqU8wXCRu$lFNR5%u~06%|B*D9Clfsl5P400=PfpunFV z`B1WNttcQ@;b-J98(GoGDCB|8|4V8wbrd};?m#tVWu<*dm zNLl;#wQ>zG5V4;B0Z|e$M@htNCDC!6tPnH|o|1^>cRZLW)bS`oNpMFn6@U(Qk1S(9 znIZqyFl=<2*4JfM5@nUW`6>w!A|j;7=f$T>XIwD0UeII`!re8q1wQ`t;owq6;Tv}9 zOHG$9sCAB>K8A{g4ACWyu&@^FEmx7wIcC6`FvCX9{D2-0TZi95KofT~NStaA>lXQs zq}$ZsX%Gew*#ce66pEP=G|1nV6r@48I3DvaDn>9DrVP85ew95_=UW4F?b5+fS z`50w`!pzx--d=*k7Ws6DKSgqb!o)hU`Q;Qxm!?DVZHT&{@K{oZqIMcOgw}I#d1zNb zgQR}^eR+Ps8aiKIW1aG2)bw2X1EM_Qj`E1x$^#8Odp?yaQ!RJOCqZ{`rGn*IQVf$9 zii0wA2QB>LA9gO^o9qBNcB2cFf`vW8yEr z>B}1%9|;fH_U^wbCp>)Px39Z-X77|w54!K@ja$~8{i9&bOAqOr?`*v0M~e?m4&8CZ zxyOF;#sjAxH~fBi>vi9``?Ogr);x9O3*Wi>J2!5WzPD95`mnuc?SI=vA1ys(%Y+|W zZ?8CWL+saErmeYmX!x!}hK80e*muj!FOPZuO!cbYUGu}mi`TqjeD&?`A8GEmdg-<^ z+P-95xAck~H~hNenHL^=@QJfFzj?y>^*6ntPCvdr`I{9DP2YQM*gg$^|NE7<9Pz?C zQ-1aE;z`D3KR@ozcU<>)boIb*S1&e?nYYJv2fn#^-Noa6v~>GXjomN3a`!cdZu{22 zqi?;xc$jwSmoNG9XTLdS`HrT4pZ&}8|8vqgTSj!;GybGU&uIUW@uj8h2TJEIKdhzX7vhbhkWYo{a=?d)hh5j@h23$LPUqEW9B2 z&E-hXy6OSB8p77FUVMO5HHPUvS|AcuNLAzTYlMUC{=?2_fsr4d%>nDx z{)|79-Tv@jJST6<33sl{>bd3%^l+W{#ikUI^r3dHNWutWo$=Jjhve1R0I!xMn6G8-@O1j$E-a#uKg9kh9R?ZrCttgGcn-tE zpBRG%1RDp-d<>6#Kyc&!cD=4pGZjgnaK}O+PN9HZv5Vw+I(G~!5d=k@zl#8(Znu!9 z#zics+YKt51VScVI+7`solit_0sm)O%|$Y0v-2a0UWF~yLjN`kpSn|Kng!qKPPu%< zER;|?=kkhK)YGzWf_dzYN}iANP^-`jNH_5C^+>$nzfJ$C_7Aat#}uQAn9XVxEL-}w zJrXsvDzqhw=;ZHc3>S`tqxd_j#;XuP4y#oP_UohMQ#upfgUHRr6#Nc;!K~7Q5r8C) z-bMC=^v}|-r(egzm<%4r3hhgzFG_#Vz@;PU@7m*$sD_KOwD7)mM(FzOpGNluax?TY z_G>j3A#0}Ow8zsFvB%?j70#BTB#*_&I@8}}<|7h@IT~&e8ORX>zi+=z&xDxA$M%}+ zsq}B=0jsGao|NOq^JUAn%F1q(G)}Ei~jx;oKJm25%z z9KILYnCNAD3xlR4{rW&QmlbcH%Yt3ss3B7+M=z7upayGqjPXHnI9xw(}{#ClI8rgV|5xl!WkDn`#N{0V6NK{*-*S6!qWWxum-b2c+I&VlNvxAeY`e42^RE$d%M@d zh>KQ)nmT$(m)MAN{N(h`B{+@5{-vOuEQJ<;cJ+s1XSoN_H<;WN#6AThX$wp&WRpAz z`;foPGoc*8T@&Q=zowe5G12UTK*Xvj^TBkqqg1-x=*+nqxrBY!&c)K18{E|hG}B9> zPZpg5xqG&Mh25yMAKT=P{*G1MI8d4XT82ECXI&AYJqDdiQ^(Kx^@PAMoT&Zh34xK} za7>9Q5hT3lKM|fzu_jCm%))WEquLVf!5N+F58z+wi6hBN<>v?81?xHRaD#fha){tI?FW12!zh3S~-41&)| zIv^d)jOkHQ^v{pQeC8Q3Qn$y=Q`Iop+Tq6{)a_u$%&@9cl(U0)9V1~EVGPva$J7Yg zlYvp$c^Jb(5XVpyCHx-dsbDXY`*JvpN9ZA!Vt8)`7J<0BFqSM*fv%3fnQ&MSlkS)H zO`Fa$(N$9VU=L=-XfFqGOk5p)kjAuxc~O#!#g9e9WS5B>Gs96r27WLMyB0{~CMv4o z-gWv06&yJ&t{7t^>Y1p}&fNT$armp}B3jtPM=B0N7oWSTY4i~j`e(?m!dCZOIA(ZOqJ^o%=57WK z4k?o2$AB@BKeTw5^rUg-+4ut@JY20~b<9Ni4ag%By>-59k401xisr_MU=Zi2I@~02 zUKGXo9@0eNrgxL-qy70*q_<7o|ujebYlp&XX%fbn+-bb3f= zXv7K<=0%9@!j0*QLb5-FF?#ZqJ4WcQE1;ogV$>t`pbb3I3`Nu)<)mvdl0D*Hgj@rU z&T|cPse}C?Ow@g#2stBC2ClpZ5fR9F@%JKlBqA?F75LZobFeDH7rV!J;u*d!=&n47(-OXGe)EF{5(BI0_}7xWB(DViq8q=nrL!`VO@Hk zJ3>#Q#Eir>vJuQ*I1X9OkD1^O5(pC~#z`h6|78R0FO0#~6`p4pl1KGCcSvQAT@gcz zv508@#UcM?=7NEvuv9w!82B%hSyqZp9mUL$S)VYA3Xu9ybXSo|{hNW^wbi<86N z_=`YPh!ljF@#vD6iD%+rIA}YOkzzjDE*1-WjL}$3^VpLyP}RY^qwHYSQT0yfpCLan z^+X22*+UWU7=3o!isKP_QUgC0^U4$>9A!;2`uxKNd=U4U*k-i>UqHOD5sQ1ARKqaD zc`${dq-dJG86}J-EI!V-idd>h>Ns2-@!7>S=r;Zb!*Lu{C2~K;NM#s%;cy&{ls(sg z%Avo9^=HT*kLn(nzy|gx6O4J(G11VTn}N0ysTz;-l9kdwj)&rzXeeZ3j$esE4|@{E zAbx~-hN6>3THHJX%1)#L#^`yF!bF1vTKF+l@#qLc^BSlI90_qD81qO`LwA%DWB(Z_ zf)z<w>Uz7@Gq%8;a41wdCVpw?v;eFD?B!#VW^@f z49x`G@z=nZs++=v$skEdWN!vzo)8VjVj>iA36JVk5ONUp0nQiEZSIHv<8VKGUPEL; zMTvR>MlkBaqFIgDl}Ep0ZE@DoBnwhhbhY7`+5}->@Cr-=VL?*|cq#y$9?Ix3&+5WD ztOJpP5s#==!V!(EpIjp&0~D;yF^w~nfkG9H63mN|z`XEXPk;gB_k?JGYa@da$NnR> zi-%ko^E_h(!c3$B9=!L_sk9i7yFutg(akpzY4*hWFlLDQoy0^~#X){pf$(-1DMKv< zWECKbd77xiFh(G2>mTOJaZ%jDi;IfV3}c|HKz@vgkW~~+6Qm=?pq-rWrtLp)bzBrQ z3f3zM8Zssd8jNY84S}(!hcd8nM3Y=GRTciRb2oNe4_gc|QQQJLI9E`d2U}ERLKU8q zsCqRx)*`iF$9n8P!~{L&6?|i`t8if)P2%}M!f&3N(IFW4?}7#_1Kai=7!!!+Ct?hN zIPaL}8H1@k45z|`6Q8?^7_{dG&3Ih&_Yk!qJF$epUAX|E?0v>iW8zIClq2c`L}cNE z3%`dk%3Fm0Gu%%QCf*@VPZG75g3zJ&k?3*H4QjgKVM3fP&n}qaPk{s$bu{9gNO2JF z8tfrFPa^p}_8&|G58kl_;JF!HGx4B=i=ehY;~uBYWd)I7(FKR>iHdO`$QeWQ6^Wej zKsypwZ37kS&yXJ`zPPD?Cr3Ldal8N(A;$U?92F_Xkbs=H==EZZ56uz!LmPXdTp05j z5s2oBzCY%9!gUyfy)04{mBijL!xVjW1--UB(9t7gSDp~Tr52vBM+P92BZly>gXxuo z7)ytEUHcCc>EWpSMZjDh{xA%Wy?|R0{XN)Bp7^jl=vYXu z{f9x(KO?~t(ILeccKF1bHWV*BVfcHffFp1Dg~0v;Jb9a(JQ5i6qG*j6Udlv?Nh910 z3^Nbxq7b(tRip8^C;q2^6FjmXV;-_X0DGik)QEak9P_zBsG-cG%h-Py6un;Tg?jHA z;S-YH%P}Sp=Fy%ohCC=iz+R*R+U&y$7P%T}ajcRc7gLD#6qywpCZh9+Oa&-V;RfMR zdgKDW33Hz6A6KX#dLr&{C^1MH@dsm&G~&%*Obk|oe%MPDZU!+%S5`RoAFL*E(+LV6 zx5v6}d10rOvPTR~D6nzFTmU2kdJPq9XNvp*>46P7_onIdCwmzpx2gy`itaYd6k4*z zay2-{&1OlPYa|>XCZ8aJgq#ic!sIuQ@`5@hULk}bK)4-hG7&ouo~;$kLp+B6L0lp1 z@rbZ(F?pn%rhnwL~4^q9g}n?Q-lr%Jpo0Gf!Fz)0nd1{B#4w3O>K;M zGHb|K+KYDWKMcYP5ibIx&=nRmFilcBM7IlLo~>Cj=DnGi$}>9XuZ9td_gn-bSRl0; zHjt$(-XPE^;2rbu@Pv7YXo-(lg`aPj;)-e9O#Ct^C}==@*`p8eKs=Fd6=sDfMInDP zsyt)=kwFhHV4KH7YHCr6H)wAr5k_;+q#_h4YE;Mo(Tzj?nF3!x;9yLI&=fBM^Tk62 zh-&fC!J-lEKNVhttMlzB3$n%F)d=xF3}T;6xG=^Fy@kt}t>)T5WyT(r%0cTlC$Mn&ABL@hM6z0=bhS z@hR0&gZwoGVcnXVYHYL^lP4P!g88Q`L}^n+Uw=n$KTXTT?P3F^;`rmIG}c!9KU738 AR{#J2 From 0331a864cf3f157429608236b6d6a3d316c03909 Mon Sep 17 00:00:00 2001 From: Emily Mazeau Date: Fri, 6 Dec 2019 16:06:48 -0500 Subject: [PATCH 13/28] Removing __pycache__ from the directory list __pycache__ is a folder and not a family, so we don't want it to be included in the rmg_reaction_families.pdf --- scripts/process_family_images.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/scripts/process_family_images.py b/scripts/process_family_images.py index ba23d21d6d..c6a9c51720 100644 --- a/scripts/process_family_images.py +++ b/scripts/process_family_images.py @@ -64,7 +64,9 @@ def generate_family_pdf(): database_directory = os.path.abspath(os.path.join(os.path.dirname(__file__), '..')) fam_dir = os.path.join(database_directory, 'input', 'kinetics', 'families') dir_list = os.listdir(fam_dir) + dir_list.remove('__pycache__') fam_list = sorted([item for item in dir_list if os.path.isdir(os.path.join(fam_dir, item))]) # Only keep folders + print(fam_list) temp_dir = os.path.join(database_directory, 'temp') img_dir = os.path.join(temp_dir, 'images') From ffa48c6f61236650e9e504fbc709a956492ee977 Mon Sep 17 00:00:00 2001 From: Emily Mazeau Date: Fri, 6 Dec 2019 15:30:56 -0500 Subject: [PATCH 14/28] Adding in Eley-Rideal family This family is is for a gas phase molecule to react directly to a surface bound molecule. Most kinetic parameters were taken from Ethylene Dimerization and Oligomerization to 1-Butene and Higher Olefins with Chromium-Promoted Cobalt on Carbon Catalyst Doi:10.1021/acscatal.7b03205 and Theoretical Investigation of the Mechanisms for Olefinic Hydrogenation on Pt(110) and Pt(111) Surfaces --- ...face_EleyRideal_Addition_Multiple_Bond.png | Bin 0 -> 8672 bytes .../groups.py | 301 ++++++++++ .../rules.py | 135 +++++ .../template.cdx | Bin 0 -> 3322 bytes .../template.eps | 541 ++++++++++++++++++ input/kinetics/families/recommended.py | 1 + 6 files changed, 978 insertions(+) create mode 100644 families/images/Surface_EleyRideal_Addition_Multiple_Bond.png create mode 100644 input/kinetics/families/Surface_EleyRideal_Addition_Multiple_Bond/groups.py create mode 100644 input/kinetics/families/Surface_EleyRideal_Addition_Multiple_Bond/rules.py create mode 100644 input/kinetics/families/Surface_EleyRideal_Addition_Multiple_Bond/template.cdx create mode 100644 input/kinetics/families/Surface_EleyRideal_Addition_Multiple_Bond/template.eps diff --git a/families/images/Surface_EleyRideal_Addition_Multiple_Bond.png b/families/images/Surface_EleyRideal_Addition_Multiple_Bond.png new file mode 100644 index 0000000000000000000000000000000000000000..2500fe4e548da72a5bcaf2c6e6e0a26816be3249 GIT binary patch literal 8672 zcmd6Mc|6qn|L@1XWT}*;WE`D1Ok%WfWGzxDIb>oOWUOUhvYVj}iBefAdkYC;WZ$VQ z88l8}$Xb$RvNsqr!+np@_uPMe_i^vzckknIUylbfpZUDsulH+zKVR>6tf`5Su;4yH z2!e#qoi#9nAnr2oy?G}u_}`cNLJfRyyXarkhd83M5mPC4;F;IK*vMdWiv%oJhrlla z-e;}+Ac*7e)}P<)X}|~K^FMddkZ)XwcgL~4&f2ks5G0#(&OrZi(C67(w+T?lFR1#^`d(>hw`uQxD;K69RZcOg3{BAh$vKLC3;?=IKiwhvP&qaPClC_ z{2=z|1#CH!)5pP4pgC6z^ZNE;$D_5FhPrsxCu71X{>hLrWq*56209V9B`V}Cs222> zsPhEp4{886z9B3Y0drBsXx@E2@_FIAJf}S!`IWO~v1adQ>oU6%{D!^i)ht|ZF`)Mm4&IRilZn>;<uPa{&_>bb1#-S^S^3-qrDwUCwBdxa-GJhA^zhSC6uYXkEYCzmc;`-MF$>EUI?o z?1X^L{Da|!{)8ljkPp~uhK+zGdl3^f_XFSh>1B$^JYT^LwCtR3#@yg4_583k#h;L{ zKVHA$SSKa0{EmHJ*vQ89Kx+-B19~@~QoJ_KM7~IHQ_e285}Y-Stxw94psZt?MpG27 zr97;wjuq1oBUV=WXi*t#!;V$Sbtmnp)Wx=15(<6dvyJwTpkC5f>XXP6e^`MKFVl=z zV7ZYauB z7QS@c+fvkVV{KO(Wp%!5oOk@h9HT3X9QW{aTRa{*TA_vcNqI_gaJ~_y*%p5YKD4en8`!SI- zY@1v?+#(F3l z&?#p!Na~^PB6dGW{`=Yvt~O4q>{(j=70w#*{4&Q?($DBATK_f?<#oj08Qw&&!<>Bg zs&3bEh6!e)Z(1@H)Q4LkP2M^Q=S{=yu3&>>gDYU~FKK(_kJS=to~g4!}8Pbf-jrf2BYL)9yGz>`;EcY;%Dy|F{?i$hqPdL>I)HHlXsud}I;b-%0yPvE+6D{LfY|>_0SCnM#Wp%?(%#M(skdW9uNS+TJ zRsTsr%O+lZ*f?N_En4ogmTm}l_!Ow>HMZ0&Y0}qz8Cn%g&QyL!wZlv5^eIxnNQfT%+g&?mb5KzKVdXP6rh_Ip z4~3myd8VV! z^Xp@wyNoU)Dqhd*ItRWh`>*<>&%V>mL8J<^`@g)lcH8C(k@|9ZSxC;QC68G#SeAMG zTT^Q&J-M*w9|8a#Ahb^zAUFh#S zPJJPN>_FwWHTKrKu&ZNYFpHqFFn8_5;4C%zt>%Grk;n_t1{==0zya2tK9(x4Qs(C5 zURBKUx?Cx+_?;^zacuaRA*ScRBxc4xUwMX<&$d z^k`lDg!Sg}awH1>l^#=SS~rltc#z`1xnXV*WA_rClVr9Okd;}Zb41$wa>J{93Z=-! zH}xI}HA?+-c#=;VX*^_9edq7k(yR?`g0+b2acZUvaeo&rIQ>11H+XHf?XkMe#Wr~8 z-y+OrcG`|vs(J6#f8iefb9wT6sajQXBt8UEBok8mR@J%#LPPrpT;Q!bg*{CAB@3&U z&xMta9UyuBZT_qrWBs@J64T$>3D%l3z4?R`v1z)bK1&IWe38P1I*mQuzP~hgH{Qc) zRq&peg9g@(t+igGqf-IDmeYMDi6eg6hr|8DRV0qR?CFmv@;Y!H);Aq(u}dhL!qDQp zJj|zd@bRJh=U~FRSic#bho~K{Eh6~1XC-lUi}cc40P?Zu2j-}EQY7A;nYdSDCRxL` zUWrVQfniQ!@C;1GJ#!0-#B*2h;yI z1V0XZ=4~+r;}qxE@|qCRHZmJKDwpS!A=0V{>d7DX1u(~wIL~pS>Oa}+JN_`t6JiTJ zwlHGNDyVxX{;KYRFPr+Q<$4cseX@vGDJ*b^yK61uth*mTNHj|bG^k-G3SE(>MEMFXWMAw!0@9Dj~p^Y zqA$scwGwp6)i@;SvW3M(c@-6a3x&tr`>0{;_3VZ6XGXF4M3CM0W+OY>4ZiG=tk~Fd zR>@-T1KI6maqkqJ&`-ZlPtQ&sew26)upyI&JLk!SwY9I$Xu%eHNjx)hV`WUu1pkkV zgyqMhD-^BoWS02<6TDXz*;WvO{+qa;R!b3x2TCXTVmCKRWn@?#$_%ZVLSuIvO_I%; z!@U+-#KlXmP1Lgjwe6s>pGj4_rbG67-jO3Uzx)P4-dda}qktQIRH1FVLAde%v_ZUc6FDr$AN%(g&+?fN zfbcK=8$kaZ%QQ_To1Is5aY2)~APwzbtyoiRRn-(&rD>XFH6Y{RoI)%|fM4lG7;xiq zFu9Z+*f_*)5VRVKx)IHmo5uPa%2TDkS{XFD<#7T9Ss?kSBY%B0D?cQ7I%ETa!X=am zA4mniY!6gcJ;GY``4yt0FBS%ae-SyoGqSL>G$@HYKRg^UXmwaF@6c@lXrZCBl>ZuY z<3Pfrj&(_nBOF0s?v3RuWHAWJR?aDe&vpWc%iHgH^fC449*nsvT!Po{O)=<=2AQ-{ z3X=<(D&V(uI`lCnMsiu_@ci?QRqVkg>at6GV4ziS0fh!M>h{_a#hmE)kR!p}jbF%! zSBbKB-uKPIx~7stIBhpZ=g6T3oeTg`e|YEnmtJ{(Z`9sX;|;){8T{8&FR%tjrR z9>`rD!Mx*hLTm`c*4S~-qT>D{{vBnrGbrL7f=fm(%N_Y4pD%A|y-OD9*HX9^f()yw z52stPR);0NSxq3~!YlGVj3Mu>t|G2!ivkB+W4Zgx^Q3?Uxy@%Mk6V1=SU)H+qn4K} z13MT*U8DpaeQzP^jM~W!^~)={IhpEkEzpU&>FwuVS-HWj`9jy?bl9%OOZd-daWmRUb7&%1V2K4+{&F zz-Ye*!ZevOhN;}Gha^l=#gP#7`JuA#vcyV(1$XK9r$Ch&cS_-ly&SI!U-aJSn5vs6-a-B8oP)1ZAucZZlzwHk zH{l0C8BnzZj&<(k`a1Bj*hA`5P{@q)ra7;rt;*%gy_41tntTi(MG~2mRXNX>zk;r! z%!MQ{+l{cc^J#6OAS!}4|GA-eJ&i$AX`|EmJ)NLNnW6O{RTu=}Zm`Y@giI7E+0E`1 zv~qX1plgjdEJdZ$*b0_4IM}0gBt4a1&8ed&OBYjE`PQwpWCXzou5XJV5LVIfTO3S@ zH#bAzF1RAb=w{0rZ1W%Lg%cB`SW1?}IP)midO`xC2)S#B*akEyyU4P*s%_<-&M`yc zoxe_t+DfB%EiyB|uA%LATto2gI-7r`gt)BTRzuT@GRB~9Tieb1gcT8Z%I)1}-uMGQ z%qRBEKL_lHFDPS3oqG`Zi?s)c*K{RTXz8~TchPpNF#e{!M(vwZ!oC?rdLQ0Y(}GWb zvaZevDW0W}ixPywZ0pP265o}Zgk@0tmqx9#(n1rLMb50?b0ChEzrloX>N?ivCo;IQKQ&hRK*0R}W zeQ|ttJm~{zJUB2AL8#z@cjvY^Ec@`L%p{jBg}g`NJSk<+LvIbZH^(yFjkunPQl#~thzguY|^@v8qm`j-$s zNTZ1H4i{k9!*B3yK1Z!;LR1j!Ef2vdlb%;{iHNvkvE1-bGr3?!mC#d`L807$+m|1@ zDS0vSZf>8es>m*T;(2r0#sh%<;AtU;ik|w^zf-);6H&ee(Is;mYcheerAI3I_F4Jx zndl=`^R5dX6TSpGVREnG5Owppjc=ZvmkrLv%LJrl}h`Cj4sy@ ze{~C^sVe{J79{Aa46Qy;!T{MzbC=yC+Iez8wePe40cRhblUbv-iWHfxTU_MdFS$;n;WL|McAgIO2)IPMC0e$v)5P`y4XXwY3GWMc@q0f4x{ zsHPPPc{Fl8)e>~mzt`n_i#}uIfPjyhe}@p!N?+}Y&MU#{XbuoBzB5gC{?>X z4Pa7(hELD7Ec=zYhD3N$G&s8C$*%+f;&U) zY;xqw_3#!WYd7cn*ER3XR#G=ZSIKl!_{}$p1B_tBQI#d;g#syDL~X-{jWNKQxSm7V zJl%I{Yb6uP^@69)?~OBzSGok9PL8~*Yu)r_r#tUmwc-Fjv4o>lXi@J;TIS^DIL6%t zAOY;>iIAAz1{kOB7fL<`McS@owN{#^lBJ2{3D()@nLpq@HfY1RmX>F;;xVts(g!8H zCyHkx@kNt8Din%#lzZIY;xVdPi<_>z=l#-2>Tu8Ao7RI$!mMc1(`A*(?q?Gv^?i48 z3U5kPo2Km*qBxfZZCuNl_^r&TI^O=%7s4vPZ8#$&VUmDE$-G_gKn@YlH^v!qSAO{L z)u%z_)2ISVoNO4_!cdC~JI8&4AJ0zMMXQ&qbqel^xpp;ahb$D1w4kgGOsH{M(l&a3 zMm)j0@SLzeE9Y9?FmezFR5TZVgLn5x)x~OSx${=qUip-Mq3;czv2MyBZ8oosZVpo~ z;LImi4Z%Wm5EB~3U5yJH43#2>$g6{;$O7O&p0`kRUjDO^Gl~?V=D==6x4*eDJ0tNe za#5(FKzom)RTf^tCo@_}S1!K6uhY-kF($FCYj&IEv}Jjg_@@`Qpa$+;D8a!*F>1f6 zd>1*CyUJ$13AJ(6IDR=e-mbCrii!%R6L}{l-!$xxi+D5(x=x*BdBLQ+8?~Q zXlM$Di@A8ixvZtehV?3dM@TJeSEJ{ zD^06a$lVEdT_?fE+S?e68S|*+9pivLZ{;=rf&9OBc7wuVzb2PQWk`=Zyp|dwro;lV z!6s;HV{k}W|1yvR*C5ud`A2LRsD%CE{l)hM#z9GLg-4-OR1i8^%|W62F^Y?a^)0rC za!TG}{7rXQT$z$sg3>B@CRL8eCxWAJI=#q6FsyHdQlI2CY7B%NPfV_?$=vGH=f%1? zr>eV<63eu~=XUS83c)e^($a32*A7n>HWcr-vtae;)gxOi#Z+ZuEvsUm1|4v_uN2HB zE<@)PNbIE&idB=O!Or|fa%d-sRmNC(z$$`UlzzLkw8#bQy)tZf0f1+a4%!7S&@TLM z-alw6Y2$x&HDgKqt_PC;z3E8*e{`X-6i616d^9-;;CPYC_8rShm-6)?G6y6=08O5S z1-XZJ6ShY|om9#VR&eUVMLt26pM zcmRtilvxruSIXBMqNJD+X~ALXn8aSC@3bY~y748X;($&UTP&PUu`O9k7cgp?q{?RZ z=G5sEAL4^=TCA=~j?d2eOs0v^K!b1XMfIeC+7O-jIZ3vG^{iPI89$g! z-K;;Nt(noVIdnS3bhz9=iEV`V2P`(}++`cyg}d`>lg?(4Ft!C2WTUNw1K8gQ_)b!S z10OgcY}a!aIa1u^O!wH_i10fZ(BU*R&bIEO0Aq-CuNMO| z(6n?sm7az~$Y9I`dKqClgtxaVX2jO|UR z{{wJ)w;d-c3u$4ItnQtV0HbGK_zHi(y6^>*g#nhGsx)I|Ci)WQJwRQ?&omb zM@vyH!lM&T~X~zERGtNfv?Di%v?$< zvl7*Vo-`A%*pYtb26N;3@JQJIDJoD{$ZCwp@K~cK*+kaS4Hn4{9!gi`6h0n7a1nbHa9ZVYUJkBz&Ng zgN|`VA8>J9x+4$P>4EXIsw2iPBECn@+W`<3&2ksRq$*0BttQy{YQgw_ zpF;odoH_yS|L0fz4>$Q-Re}(jV$aOM{6qeRmi~@c{hc&1zE0o+Qd33zsfrtxRcF?BdX?Ku4C(Gz@Y%dDnKdVBN*ryEZ0kiMgrgOjq_5mi}3Q}Z** Yh$Cu(BLnXN(ubgPh9(9@r|hHt2f&t$wEzGB literal 0 HcmV?d00001 diff --git a/input/kinetics/families/Surface_EleyRideal_Addition_Multiple_Bond/groups.py b/input/kinetics/families/Surface_EleyRideal_Addition_Multiple_Bond/groups.py new file mode 100644 index 0000000000..fdd716ba12 --- /dev/null +++ b/input/kinetics/families/Surface_EleyRideal_Addition_Multiple_Bond/groups.py @@ -0,0 +1,301 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_EleyRideal_Addition_Multiple_Bond/groups" +shortDesc = u"" +longDesc = u""" +Eeley Rideal reaction with a gas phase double, triple, or quadruple bonded species with a species (most likely hydrogen) directly bonded to the surface. + + *2 *4=*3 *3-*4-*2 + | ----> | +~*1~ + ~*1~ + +The rate, which should be in mol/m2/s, +will be given by k * (mol/m2) * (mol/m3) +so k should be in (m3/mol/s). + +This is from Theoretical Investigation of the Mechanisms for Olefinic Hydrogenation on +Pt(110) and Pt(111) Surfaces +Vincent Maurice & Christian Minot, J. Phys. Chem. 1990, 94, 8579-8588 + +and inspired by Ethylene Dimerization and Oligomerization to 1-Butene and Higher Olefins with Chromium-Promoted Cobalt on Carbon Catalyst by Xu et al. Doi:10.1021/acscatal.7b03205 + +""" + +template(reactants=["Adsorbate1", "Gas"], products=["Adsorbate2"], ownReverse=False) + +reverse = "Surface_EleyRideal_Deletion_Multiple_Bond" + +reactantNum=2 +productNum=1 + +recipe(actions=[ + ['BREAK_BOND', '*1', 1, '*2'], + ['CHANGE_BOND', '*3', -1, '*4'], + ['FORM_BOND', '*1', 1, '*3'], + ['FORM_BOND', '*2', 1, '*4'], +]) + +entry( + index = 1, + label = "Adsorbate1", + group = +""" +1 *1 X ux px cx {2,S} +2 *2 R ux px cx {1,S} +""", + kinetics = None, +) + +entry( + index = 2, + label="Gas", + group = +""" +1 *3 R!H ux px cx {2,[D,T,Q]} +2 *4 R!H ux px cx {1,[D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 3, + label="*H", + group = +""" +1 *1 X u0 p0 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} +""", + kinetics = None, +) + +entry( + index = 4, + label="*C", + group = +""" +1 *1 X u0 p0 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} +""", + kinetics = None, +) + +entry( + index = 5, + label="R=R", + group = +""" +1 *3 R!H ux px cx {2,D} +2 *4 R!H ux px cx {1,D} +""", + kinetics = None, +) + +entry( + index = 6, + label="R#R", + group = +""" +1 *3 R!H ux px cx {2,T} +2 *4 R!H ux px cx {1,T} +""", + kinetics = None, +) + +entry( + index = 7, + label="C=C", + group = +""" +1 *3 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *4 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", + kinetics = None, +) + +entry( + index = 8, + label="C#C", + group = +""" +1 *3 C u0 p0 c0 {2,T} {3,S} +2 *4 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + kinetics = None, +) + +entry( + index = 9, + label="*C2", + group = +""" +1 *1 X u0 p0 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +""", + kinetics = None, +) + +entry( + index = 10, + label="*C12+", + group = +""" +1 *1 X u0 p0 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S} +6 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} +7 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} +8 C u0 p0 c0 {7,S} {9,S} {22,S} {23,S} +9 C u0 p0 c0 {8,S} {10,S} {24,S} {25,S} +10 C u0 p0 c0 {9,S} {11,S} {26,S} {27,S} +11 C u0 p0 c0 {10,S} {12,S} {28,S} {29,S} +12 C u0 p0 c0 {11,S} {13,S} {30,S} {31,S} +13 C u0 p0 c0 {12,S} {14,S} {32,S} {33,S} +14 C u0 p0 c0 {13,S} {15,S} {34,S} {35,S} +15 C u0 p0 c0 {14,S} {36,S} {37,S} {38,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {14,S} +36 H u0 p0 c0 {15,S} +37 H u0 p0 c0 {15,S} +38 R u0 p0 c0 {15,S} +""", + kinetics = None, +) + +entry( + index = 11, + label="*C4", + group = +""" +1 *1 X u0 p0 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +7 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +""", + kinetics = None, +) + +entry( + index = 12, + label="*C6", + group = +""" +1 *1 X u0 p0 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +7 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +15 C u0 p0 c0 {14,S} {18,S} {19,S} {20,S} +16 H u0 p0 c0 {14,S} +17 H u0 p0 c0 {14,S} +18 H u0 p0 c0 {15,S} +19 H u0 p0 c0 {15,S} +20 H u0 p0 c0 {15,S} +""", + kinetics = None, +) + +entry( + index = 12, + label="*C8", + group = +""" +1 *1 X u0 p0 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +7 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +15 C u0 p0 c0 {14,S} {18,S} {19,S} {20,S} +16 H u0 p0 c0 {14,S} +17 H u0 p0 c0 {14,S} +18 H u0 p0 c0 {15,S} +19 H u0 p0 c0 {15,S} +20 C u0 p0 c0 {15,S} {21,S} {22,S} {23,S} +21 C u0 p0 c0 {20,S} {24,S} {25,S} {26,S} +22 H u0 p0 c0 {20,S} +23 H u0 p0 c0 {20,S} +24 H u0 p0 c0 {21,S} +25 H u0 p0 c0 {21,S} +26 H u0 p0 c0 {21,S} +""", + kinetics = None, +) + +tree( +""" +L1: Adsorbate1 + L2: *H + L2: *C + L3: *C2 + L3: *C4 + L3: *C6 + L3: *C8 + L3: *C12+ +L1: Gas + L2: R=R + L3: C=C + L2: R#R + L3: C#C +""" +) + diff --git a/input/kinetics/families/Surface_EleyRideal_Addition_Multiple_Bond/rules.py b/input/kinetics/families/Surface_EleyRideal_Addition_Multiple_Bond/rules.py new file mode 100644 index 0000000000..53cc8167ac --- /dev/null +++ b/input/kinetics/families/Surface_EleyRideal_Addition_Multiple_Bond/rules.py @@ -0,0 +1,135 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_EleyRideal_Addition_Multiple_Bond/rules" +shortDesc = u"" +longDesc = u""" +Eley Rideal mechanism for a gas phase double or triple bonded species. +""" +entry( + index = 1, + label = "Adsorbate1;Gas", + kinetics = StickingCoefficientBEP( + A = 5e-6, + n = 0, + alpha = 0, + E0 = (68.66, 'kJ/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""E0 is Ea from Xu et al. Doi:10.1021/acscatal.7b03205""" +) + +entry( + index = 2, + label = "*C;R=R", + kinetics = StickingCoefficientBEP( + A = 5e-2, + n = 0, + alpha = 0, + E0 = (68.66, 'kJ/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""E0 is Ea from Xu et al. Doi:10.1021/acscatal.7b03205""" +) + +entry( + index = 3, + label = "*C12+;Gas", + kinetics = StickingCoefficientBEP( + A = 5e-3, + n = 0, + alpha = 0, + E0 = (85., 'kJ/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""Made up""" +) + +entry( + index = 4, + label = "*C6;R=R", + kinetics = StickingCoefficientBEP( + A = 5e-2, + n = 0, + alpha = 0, + E0 = (77.62, 'kJ/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""E0 is Ea from Xu et al. Doi:10.1021/acscatal.7b03205""" +) + +entry( + index = 5, + label = "*C8;R=R", + kinetics = StickingCoefficientBEP( + A = 5e-2, + n = 0, + alpha = 0, + E0 = (77.62, 'kJ/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""Same as *C6. E0 is Ea from Xu et al. Doi:10.1021/acscatal.7b03205""" +) + +entry( + index = 6, + label = "*H;R=R", + kinetics = StickingCoefficientBEP( + A = 5e-2, + n = 0, + alpha = 0, + E0 = (68.66, 'kJ/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""Same as *C""" +) + +entry( + index = 7, + label = "*C2;R=R", + kinetics = StickingCoefficientBEP( + A = 5e-2, + n = 0, + alpha = 0, + E0 = (68.66, 'kJ/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""E0 is Ea from Xu et al. Doi:10.1021/acscatal.7b03205""" +) + +entry( + index = 8, + label = "*C4;R=R", + kinetics = StickingCoefficientBEP( + A = 5e-2, + n = 0, + alpha = 0, + E0 = (68.34, 'kJ/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""E0 is Ea from Xu et al. Doi:10.1021/acscatal.7b03205""" +) diff --git a/input/kinetics/families/Surface_EleyRideal_Addition_Multiple_Bond/template.cdx b/input/kinetics/families/Surface_EleyRideal_Addition_Multiple_Bond/template.cdx new file mode 100644 index 0000000000000000000000000000000000000000..70bfa459db7d30c99a73f0ffe139a3aa51a0c8da GIT binary patch literal 3322 zcmb_eU2IfE6h3qB-R|9=wlp9VQ5Y=JmSWijv73tlp{*972^4|`N#%BXX|LYht-Gt; zDu#&?sXS<7G(7lbVgiXT#$WIU@sH9Fj6Nz+9x%bgAQ&GACamY2{b@H~P0Y?_&&-@T zbLN}#H+R<)on4V=Bx2~Afa#`asKaeYJBOV_SK1zx(T?_Ld!#)YS!+TaE@Yj=h-YV= z_V{4V(B{DSWS@vWcK}8^_KR}|-xMNXk``_njnxGW)%hR*P-_YhrXPuAAX$e5x@mMj zjUFZvuEA+Nky<3MiFlnvx`@=78eE5P`)q{Xd!s5L{<=4O}sWFEh~`(?;&10@icP|>R(pz7dqY& zG^8k?$MCj!Zpg%z&lhN^ubdH={z@TVv?9^*chT^{#u*I`z%g< zu+vRA88CAs3($i(|i=6{~~}2Jw$~5i}Of^)$xObkks= znBeK&GP6w*)V48cdt(_FH=hVK;L4_y>$%Axxh>@; zapxz@>~*~C4CbfI>`c34Do^gjXtm^LmCS8v2X%fPA}^LDccnZ_o@Cxb?!Z7sb|;kob>it^2<;?j(VJAdaOAkx7wqY{EBz?ICfU1_OUH2`E`iW zA-iqIMoWIfnmSPxYWkM%-ASrWvkbC#SaOotBU{jhXV}71OhaJ`tY8@35Fio``%rC5 zQ>#!fp`|Gir`vbvnMK-sj_+mASnL-fkU1Fn0_vG+>JoBj=g_)A(R3grthYSTl#huZ zM$JO-s~1u8Trl8J@r3V_!zkAwxX*`Kt`Q(eIyIywNTioAAeXAro?Gc|gbv=bis@RU zI^4&!us?$1C-o@O>#zptO5xYSP&%3JY0?}K5E7c#(){GBIG^Bo9nCkKD9`Il>z7aP zI_=R^Tk&2qOW5f@4g=kPG3aXjEbB|aP;+q|ivcuj-z}o+4)MM_Ke>R`-!wL(MD0&WVQC3b5~FeTbksu=k76M#Zr; zJ~_f;dLGEOWF0zYcGyN4wgJ&cQ5<~gDTGa)X#u0g0J?+^d-6e$o(q#mfC!0`d-vfI zS+3=bEv_v(4b58;V)BhEtmJNV@4zhUO<<@vu9JJ;-R_EOKb_-!OZfs+5USwb1+fGJ zn+cM5MOSUEV z(lP%AdrDAL1`+m@pr{PO8iwst4#Fn)E@StS?a94#nOnM7R~cL?CB}{5PEq;*AtkL~ zsH?SzqnMpHrXJ&Jb$d1KK-ozLSAyslucRIq|7C|lc9IIm50}vK-mmFV@R6Tl?sb zeLN=Kxr5KMwdt7IqmGiL5OveZ;uc{aA0XIA7#Ci2LCuGBKHjf*QrNsFc-eI5%uwKScwEU&Gx%3d)SvQrG_!cHpSviu* zWZVJIk^55V880L~Z+MWumMCUS;d8$Y-+eWX$m-O~NJZELdeN!uYheSpK44E@G1KiI DMJ_10 literal 0 HcmV?d00001 diff --git a/input/kinetics/families/Surface_EleyRideal_Addition_Multiple_Bond/template.eps b/input/kinetics/families/Surface_EleyRideal_Addition_Multiple_Bond/template.eps new file mode 100644 index 0000000000..537444a7c3 --- /dev/null +++ b/input/kinetics/families/Surface_EleyRideal_Addition_Multiple_Bond/template.eps @@ -0,0 +1,541 @@ +%!PS-Adobe-2.0 EPSF-1.2 +%%Creator: ChemDraw 17.1.0.105 +%%Title: template.eps +%%CreationDate: 12/6/2019 11:35 AM +%%DocumentSuppliedProcSets: chemdict30 24 13 +%%DocumentFonts: Helvetica Helvetica Times-Roman +%%BoundingBox: 125 336 414 383 +%%DocumentProcessColors: Cyan Magenta Yellow Black +%%EndComments +%%BeginProcSet: chemdict30 24 13 +% ChemDraw Laser Prep +% © 1985-2018 PerkinElmer Informatics, Inc. All rights reserved. +userdict/chemdict30 210 dict put +chemdict30 begin/version 24 def/sv 13 def +/b{bind def}bind def/L{load def}b/R{null def}b/d/def L/a/add L/al/aload L +/as/astore L/at/atan L/cp/closepath L/cv/curveto L/cw/currentlinewidth L +/cpt/currentpoint L/dv/div L/D/dup L/e/exch L/F/false L/f/fill L/fa/forall L +/g/get L/gi/getinterval L/gr/grestore L/gs/gsave L/ie/ifelse L/ix/index L +/l/lineto L/mt/matrix L/M/moveto L/m/mul L/n/neg L/np/newpath L/pb/pathbbox L +/P/pop L/r/roll L/rl/rlineto L/rm/rmoveto L/ro/rotate L/rp/repeat L +/ru/round L/sc/scale L/sl/setlinewidth L/sm/setmatrix L/st/stroke L +/sp/strokepath L/sq/sqrt L/s/sub L/T/true L/tr/transform L/xl/translate L +/xc/exec L/A R/N R/St R/X R/Y R/aL R/bL R/bS R/bd R/bs R/cX R/cY R/ch R/co R +/fB R/fI R/fS R/fZ R/fl R/ft R/iX R/iY R/idx R/lh R/llx R/lly R/lp R/nH R +/nSq R/newdict R/ps R/rad R/rev R/sL R/sba R/sbl R/sbs R/sn R/spa R/tB R +/typ R/urx R/ury R/w R/wF R/xX R/xY R/rBg R/gBg R/bBg R/gry R/rDst R/gDst R +/bDst R/cpd R/Aeq R/Ath R/Aos R/Ach R/ed R/sf 20 d/cW 20 d/lW 20 d/bW 75 d +/wF 1.5 d/aF 11.875 d/aR 0.263 d/aA 50 d/hS 54 d/pA 32 d/sh F d/S{sf m}b +/dL{[hS] 0 setdash}b/o{1 ix}b/rot{3 -1 r}b/x{e d}b/CMT mt d/TM mt d +/SM{CMT sm}b/XY{X D m Y D m a sq}b/s1 1 string d/fp{T charpath flattenpath}b +/p{tr ru 0.25 a e ru 0.25 a e itransform}b/Wd{65536. dv}b +/C{Wd rot Wd rot Wd rot setrgbcolor}b +/setcmykcolor where{P/sk/setcmykcolor L}{/sk{4 1 r 3{3 ix a D 0 lt{P 0}if D 1\ + gt{P 1}if 1 e s 3 1 r}rp setrgbcolor P}b}ie/sg{D currenthsbcolor P rot seths\ +bcolor currenthsbcolor e P e P o s D m .001 gt{setgray}{P}ie}b +/sBg{65535 dv/bBg x 65535 dv/gBg x 65535 dv/rBg +x}b +/sRmp{currentrgbcolor bBg e s/bDst x gBg e s/gDst x rBg e s/rDst x}b +/dD{np 2 1 r 4 2 r xl 2 dv D sc -1 0 M 0 -1 l 1 0 l 0 1 l cp SM 0 ne{f}{lW 0.\ +8 m sl st}ie}b +/dM{gs np 3 1 r xl D sc 0 4 M 0 -8 rl 3.5 2 rm -7 4 rl 0 -4 rm 7 4 rl SM st g\ +r}b/dQ{gs np 0 360 arc 0.5 sg f gr}b +/dR{lW 0.8 m sl 2 ix s/Y x 2 ix s/X x xl Rr SM st}b +/dT{fp pb 3 1 r s 3 2 r s 2 1 r rm f}b/N 0 d/db{array/bs x/N 0 d}b +/B{bs N rot put/N N 1 a d}b +/SpA{gs np o o xl rot s e rot s o 0 ne o 0 ne or{at ro}{P P}ie +aR aL m n D aL a 0 M 0 o n aA n aA arc cp f gr}b +/SpH{gs np o o xl rot s e rot s o 0 ne o 0 ne or{at ro}{P P}ie +0 cw 2 dv xl +aR aL m n D aL a 0 M 0 o n aA n 0 arc cp f gr}b/Sp{/St x 0.316/aR x gs +aF lW m 0.8 m St 4 and 0 ne{bW m lW dv bW sl}if/aL x +St 8 and 0 ne{8 ix 8 ix 3 ix 3 ix SpA}if +St 16 and 0 ne{2 ix 6 m 1 a D ix e D ix e D ix e D ix e P SpA}if +St 32 and 0 ne{8 ix 8 ix 3 ix 3 ix SpH}if +St 64 and 0 ne{2 ix 6 m 1 a D ix e D ix e D ix e D ix e P SpH}if +St 2 and 0 ne{St 4 and 0 ne{[hS bW m lW dv] 0 setdash}{dL}ie}if +np M{cv}rp St 128 and 0 ne{f}{st}ie gr}b/Ha{gs np 3 1 r +xl D sc -.7 1.4 M 0.7 1.4 l -.7 2.4 M 0.7 2.4 l SM st gr}b +/OP{3 ix 3 ix xl 3 -1 r s 3 1 r +e s o o at ro D m e D m a sq}b +/OB{/bS x OP D bS dv D lW 2 m lt{P lW 2 m}if/bd x}b +/DA{np 0 0 M aL 0 aR aL m 180 aA s 180 aA a arc cp f}b +/OA{np 0 cw -2 dv M aL 0 aR aL m 180 aA s +180 arc 0 cw -2 dv rl cp f}b +/Ast{SM cw 0.8 m sl st}b/SA{aF m lW m/aL x 0.263/aR x aL 1 aR s m np 0 M + rad 0 l gs Ast gr}b +/CA{aF lW m 0.8 m/aL x 0.316/aR x aL 1 aR s m 2 dv rad D m o D m s D 0 le{P +P P}{sq at 2 +m np rad 0 rad 180 6 -1 r s 180 6 -1 r s arc gs Ast gr cpt +e at ro}ie}b/AA{np rad 0 rad 180 180 6 -1 r a arc gs SM st gr}b +/RA{lW m/w x np rad w M w .7 dv w l rad w n M w .7 dv w n l w + .35 dv w 2 m M 0 0 +l w .35 dv w -2 m l st}b +/HA{lW m/w x np 0 0 M w 2 m D l w 2 m w l rad w l rad w n l w 2 m +w n l w 2 m D n l cp st}b +/Ar1{gs 5 1 r OP/rad x{{2.25 SA DA}{1.5 SA DA}{1 SA DA}{lW 4 m sl 4.5 SA DA} +{lW 4 m sl 3 SA DA}{lW 4 m sl 2 SA +DA}{270 CA DA}{180 CA DA}{120 CA DA}{90 CA DA}{2.5 RA}{2.5 +HA}{1 -1 sc 270 CA DA}{1 -1 sc 180 CA DA}{1 -1 sc 120 CA DA}{1 -1 sc 90 CA +DA}{5 RA}{5 HA}{dL 2.25 SA DA}{dL 1.5 SA DA}{dL 1 SA DA}{2.25 SA OA}{1.5 SA +OA}{1 SA OA}{1 -1 sc 2.25 SA OA}{1 -1 sc 1.5 SA OA} +{1 -1 sc 1 SA OA}{270 CA OA}{180 CA OA}{120 CA OA}{90 CA OA}{1 -1 sc 270 CA +OA}{1 -1 sc 180 CA OA}{1 -1 sc 120 CA OA}{1 -1 sc 90 CA OA}{1 -1 sc 270 +AA}{1 -1 sc 180 AA}{1 -1 sc 120 AA}{1 -1 sc 90 AA}}e g xc +gr}b/ac{arcto 4{P}rp}b/rO{4 cw m}b/Cr{0 0 1 0 360 arc}b/Ac{XY D sc Cr SM}b +/OrA{Y X at ro XY D rev{neg}if sc}b/Ov{OrA 1 0.4 sc Cr SM}b +/Asc{OrA 1 27 dv D sc}b/LB{9 -6 M +21 -10 27 -8 27 0 cv +27 8 21 10 9 6 cv +-3 2 -3 -2 9 -6 cv +cp}b/DLB{0 0 M +0 0 -9.51 9.65 -9.51 18.02 cv +-9.51 23.22 -6.75 27 0 27 cv +6.75 27 9.51 23.22 9.51 18.02 cv +9.51 9.65 0 0 0 0 cv +cp}b/ZLB{LB}b +/dt{gs np M SM cpt np rot 4.5 dv 0 360 arc f gr}b +/whf{gs 1 setgray f gr SM st}b/blf{gs f gr SM st}b/Rr{0 rO M +0 Y X Y rO ac +X Y X 0 rO ac +X 0 0 0 rO ac +0 0 0 Y rO ac +cp}b/Rc{0 0 M +0 Y l +X Y l +X 0 l +cp +}b/grf{gs 0.5 sg f gr SM st}b/gG{D 32 dv D m 1 e s/gry x +currentrgbcolor bDst gry m a 3 1 r gDst gry m a 3 1 r rDst gry m a 3 1 r +setrgbcolor}b/gS{dtransform CMT idtransform +m D 0 lt{n}if sq n D +CMT dtransform idtransform +e 2 m e +xl +7 m 32 a 256 dv D sc}b/gLB{sh{sRmp +32 -0.5 0.5{gs +gG +13.5 0 xl +D 32 s 64 dv 13.5 m D 7 m 24 dv +gS +-13.5 0 xl +LB f +gr}for +LB SM st}{LB grf}ie}b/gOv{sh{sRmp +32 -0.5 0.5{gs +gG +D 32 s 64 dv 0.65 m D +gS +Cr f +gr}for +Cr SM st}{Cr grf}ie}b/gAc{sh{sRmp +32 -0.5 0.5{gs +gG +D 32 s 64 dv D +gS +Cr f +gr}for +Cr SM st}{Cr grf}ie}b +/gDLB{sh{sRmp +32 -0.5 0.5{gs +gG +0 13.5 xl +D 32 s 64 dv 13.5 m D 7 m 24 dv e +gS +0 -13.5 xl +DLB f +gr}for +DLB SM st}{DLB grf}ie}b/gRr{sh{sRmp +32 -0.5 0.5{gs +gG +X 2 dv Y 2 dv xl +D 32 s 64 dv X Y lt{X}{Y}ie m 0.25 m D +gS +X -2 dv Y -2 dv xl +Rr f +gr}for +Rr SM st}{Rr grf}ie}b/gRc{sh{sRmp +32 -0.5 0.5{gs +gG +X 2 dv Y 2 dv xl +D 32 s 64 dv X Y lt{X}{Y}ie m 0.25 m D +gS +X -2 dv Y -2 dv xl +Rc f +gr}for +Rc SM st}{Rc grf}ie}b/gZLB{gLB}b/Ath{Y X at ro XY 2 dv/rad x gs D SA DA gr + rad 2 m 0 xl 180 ro SA DA}b/Aeq{Y X at ro XY/rad x +rev{1 -1 sc}if +gs +0 lW 2 m xl +D SA OA +gr +rad 0 xl +180 ro +0 lW 2 m xl +SA OA}b/Aos{X Y M SM cpt xl XY e dv lW 1.667 m o o lt{e}if P D sc}b/Ach{5 Aos +gs/Helvetica findfont[1 0 0 -1 0 0]makefont 5.5 scalefont setfont +D stringwidth P 2 dv D 1 a/rad x +n 0 M show gr +rad 2 s -5 M +rad n -5 rad n 1 2 ac +rad n 1 rad 1 2 ac +rad 1 rad -5 2 ac +rad -5 rad n -5 2 ac +cp Ast}b/Ar{D 39 lt{Ar1} +{gs 5 1 r o o xl 3 -1 r e s 3 1 r s e +o 0 lt o 0 lt ne/rev x +D 0 lt{1 -1 sc neg}if/Y x D 0 lt{-1 1 sc neg} +if/X x np{{Y 16 div D 2 S lt{P 2 S}if/lp x +lp 0 M 0 0 l 0 Y l lp Y l +X lp s 0 M X 0 l X Y l X lp s Y l SM st}{Y 16 div D 2 S lt{P 2 S}if/lp x +lp 0 M +0 0 0 Y lp ac +0 Y 2 dv lp neg o lp ac +0 Y 2 dv 0 Y lp ac +0 Y lp Y lp ac +X lp s 0 M +X 0 X Y lp ac +X Y 2 dv X lp a o lp ac +X Y 2 dv X Y lp ac +X Y X lp s Y lp ac SM st}{Y D 2 dv Y 180 pA s 180 pA a arc st +np X Y s Y 2 dv +Y pA D neg arcn st}{Rc SM st}{X lW 2 dv a lW -2 dv M +rO D rl +X lW 2 dv a rO a Y lW 2 dv a rO a l +rO lW -2 dv a Y lW 2 dv a rO a l +lW -2 dv Y lW 2 dv a l +0 Y l X Y l X 0 l cp f +0 0 M +0 Y l +X Y l +X 0 l cp +SM st}{Rr SM st}{rO Y M rO rO xl +0 Y X Y rO ac +X Y X 0 rO ac +X 0 0 0 rO ac +rO neg D xl X Y 0 Y rO ac +cp f +Rr st}{Ac st}{OrA gAc}{Ov st}{OrA 1 .4 sc gOv}{Asc LB whf}{Asc gLB} +{Asc gs gLB gr +-1 -1 sc LB whf}{Asc gs gLB gr +-0.4 -0.4 sc LB whf}{Asc LB gs whf gr +np -0.4 -0.4 sc gLB}{Asc DLB -1 -1 sc DLB gs whf gr +np 90 ro gs gDLB gr -1 -1 sc gDLB}{Asc gs -1 -1 sc ZLB whf gr +gs 3.6 12 sc gOv gr +ZLB whf}{Asc gs -1 -1 sc gZLB gr +gs 3.6 12 sc Cr whf gr +gZLB}{0 0 M X Y l SM st}{bW sl 0 0 M X Y l SM st} +{dL 0 0 M X Y l SM st}{OrA 1 16 dv D sc +0 -1 M +0 0 1 0 1 ac +8 0 8 1 1 ac +8 0 16 0 1 ac +16 0 16 -1 1 ac +SM st}{XY D 0 0 dt X Y dt}{XY 2 dv X Y dt}{XY D X Y dt 0 0 M SM cpt xl +2 dv D sc +1 0 M -1 0 l +0 1 M 0 -1 l +Ast}{XY D X Y dt 0 0 M SM cpt xl +2 dv D sc +1 0 M -1 0 l +Ast}{4.5 Aos +1 0 M -1 0 l +0 1 M 0 -1 l +2 0 M 0 0 2 0 360 arc +Ast}{4.5 Aos +1 0 M -1 0 l +2 0 M 0 0 2 0 360 arc +Ast}{2.25 Ath}{1.5 Ath}{1 Ath}{2.25 Aeq}{1.5 Aeq}{1 Aeq}{OrA 1 16 dv D sc +0 -1 M 0 0 l 16 0 l 16 -1 l SM st}{5 Aos +1 -1 M -1 -1 l +0 2 M 0 -2 l +Ast}{5 Aos +1 -1 M -1 -1 l +1 1 M -1 1 l +0 2 M 0 -2 l +Ast}{4.5 Aos +1 0 M -1 0 l +0 1 M 0 -1 l +Ast}{4.5 Aos +1 0 M -1 0 l +Ast}{gRc}{gRr}{Rc blf}{Rr blf}{Ac blf}{Ov blf}{Asc DLB -1 -1 sc DLB gs whf gr +np 90 ro DLB -1 -1 sc DLB blf}{Asc gs -1 -1 sc ZLB blf gr +gs 3.6 12 sc Cr whf gr +ZLB blf}{Asc gs -1 -1 sc ZLB whf gr +gs 3.6 12 sc Cr blf gr +ZLB whf}{Asc LB gs whf gr +np -0.4 -0.4 sc LB blf}{Asc LB gs f gr gs SM st gr +np -0.4 -0.4 sc LB whf}{Asc LB blf}{Asc LB gs f gr gs SM st gr +np -1 -1 sc LB whf}{Ac whf}{OrA gAc}{Ac blf}{Ov whf} +{OrA 1 .4 sc gOv}{Ov blf}{(Rac)Ach}{(Abs)Ach}{(Rel)Ach} +}e 39 s g xc gr}ie}b/DS{np M l st}b +/DD{gs dL DS gr}b/DB{gs 12 OB bW sl np 0 0 M 0 l st gr}b/ap{e 3 ix a +e 2 ix a}b/PT{D 2 4 gi al P OP D 1 sc +o length 6 gt{P 6 g}{e P 8 dv}ie +D lW 2 m lt{P lW 2 m}if +0 e +0 0 +3 -1 r s 3 1 r e s e +0 0 M 1 0 l +0 0 ap M 1 0 ap l +e n e n +0 0 ap M 1 0 ap l +P P}b/DT{gs np PT SM st gr}b +/NH{lW s D hS dv ru +cvi D 0 eq{P 1}if/nH x +D hS nH m s +D 0 lt{P .1 s nH dv}{nH 2 a dv D 0 xl 2 m s nH dv}ie}b +/Bd{D type/arraytype ne{bs e g}if{{P}{{{DS}{DD}{gs 12 OB np +bW 2 dv/bd x +lW 2 dv e D NH e{D bd M bd n l}for +st gr}{gs 12 OB np +lW 2 dv 0 xl NH 1 sc +bW 2 dv wF m nH 1 a dv/bd x +0 1 nH +{D 1 a bd m o o M n l}for SM st gr}{P}{DB}{gs 12 OB +np 0 lW 2 dv o o n M l bW 2 dv +wF m o o l n l +cp f gr}{P}{gs 12 OB/bL x +bW 2 dv D lW lt{P lW}if/bd x np 0 0 M +bL bd 4 m dv ru 2 o o lt{e}if P cvi/nSq x +bL nSq 2 m dv D sc +nSq{.135 .667 .865 .667 1 0 rcurveto +.135 -.667 .865 -.667 1 0 rcurveto}rp SM st gr}{gs 12 OB +np 0 lW 2 dv o o n M l bW 2 dv +wF m o o l n l +cp SM lW 0.8 m sl st gr}{P}{4 2 r gs OP/rad x 1 SA DA gr}{P} +}o 1 g 1 s g e 2 4 gi al P +5 -1 r xc}{al P 8 ix 1 eq{DD}{DS}ie 5 -1 r 2 eq{DB}{DS}ie P}{DT}}o 0 g g xc}b +/ed{gs cpt np cw 2 dv 0 360 arc f gr}b +/SPe{gs 0 e xl 1 1 S dv D n sc CMT currentmatrix P lW sl 4.0 setmiterlimit +np}b/ws{Wd 0 32 4 -1 roll widthshow}b/blank/Times-Roman findfont/CharStrings +g/space g d/mv 256 array d/NUL/SOH/STX/ETX/EOT/ENQ/ACK/BEL/BS/HT/LF/VT +/FF/CR/SO/SI +/DLE/DC1/DC2/DC3/DC4/NAK/SYN/ETB/CAN/EM/SUB/ESC/FS/GS/RS/US +mv 0 32 gi as P +mv 32/Times-Roman findfont/Encoding get +32 96 gi putinterval +mv 39/quotesingle put +mv 96/grave put/unknown/unknown/quotesinglbase/florin/quotedblbase/ellipsis +/dagger/daggerdbl +/circumflex/perthousand/Scaron/guilsinglleft/OE/unknown/unknown/unknown +/unknown/quoteleft/quoteright/quotedblleft/quotedblright/bullet/endash +/emdash +/tilde/trademark/scaron/guilsinglright/oe/unknown/unknown/Ydieresis +/blank/exclamdown/cent/sterling/currency/yen/brokenbar/section +/dieresis/copyright/ordfeminine/guillemotleft/logicalnot/hyphen/registered +/macron +/degree/plusminus/twosuperior/threesuperior/acute/mu/paragraph +/periodcentered +/cedilla/onesuperior/ordmasculine/guillemotright/onequarter/onehalf +/threequarters/questiondown +/Agrave/Aacute/Acircumflex/Atilde/Adieresis/Aring/AE/Ccedilla +/Egrave/Eacute/Ecircumflex/Edieresis/Igrave/Iacute/Icircumflex/Idieresis +/Eth/Ntilde/Ograve/Oacute/Ocircumflex/Otilde/Odieresis/multiply +/Oslash/Ugrave/Uacute/Ucircumflex/Udieresis/Yacute/Thorn/germandbls +/agrave/aacute/acircumflex/atilde/adieresis/aring/ae/ccedilla +/egrave/eacute/ecircumflex/edieresis/igrave/iacute/icircumflex/idieresis +/eth/ntilde/ograve/oacute/ocircumflex/otilde/odieresis/divide +/oslash/ugrave/uacute/ucircumflex/udieresis/yacute/thorn/ydieresis +mv 128 128 gi as P/fSt 50 string d(ChemDraw)fSt copy P/fD{D/Symbol eq{ +findfont[1 0 0 -1 0 0]makefont}{D {findfont}stopped{/Helvetica findfont}if +D length dict/newdict x{ +1 index/FID ne{1 index/FontMatrix eq{[1 0 0 -1 0 0]matrix concatmatrix}if +newdict 3 1 r put}{P P}ie}forall +newdict/Encoding mv put +fSt 8 fSt length 8 sub gi cvs length 8 add +fSt 0 rot gi cvn newdict definefont}ie}b/ts{gs xl ro 0 0 M}b +/nl{0 e xl 0 0 M}b/tx{ft e g e sf m rot D 96 and 0 ne{ +64 and 0 ne{-0.5}{0.25}ie e 0.75 m}{P 0 e}ie +D 4 -1 r e scalefont setfont m cpt P e M}b +end +%%EndProcSet + +%%EndProlog +chemdict30 begin +/cW 40 def +/bW 80 def +/lW 20 def +/hS 54 def +/sh true def +719 SPe[ +/Helvetica +fD +/Helvetica +fD +/Times-Roman +fD]/ft x +2500 6720 M +8280 6720 l +8280 7660 l +2500 7660 l +cp +clip +np +65535 65535 65535 sBg +0 3310 7293 ts +0 0 0 C +0 12 0 tx +0 0 0 C +(+)show +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +20 D sl/lW x +6086 7179 M +5380 7179 l +st +5524 7239 M +6230 7239 l +st +gs +20 sl +6260 7189 +6260 7189 6260 7189 6085 7189 6260 7189 6260 7189 6060 7127 6085 7156 6085 +7189 6260 7189 6060 7127 6060 7127 4 6260 7189 129 Sp +gr +gs +20 sl +5350 7229 +5350 7229 5350 7229 5550 7291 5350 7229 5350 7229 5525 7241 5550 7291 5550 +7291 5350 7229 5525 7229 5525 7229 4 5350 7229 129 Sp +gr +gr +0 6801 7004 ts +0 +32896 0 C +64 10 0 tx +(3)show +0 10 0 tx +(R)show +gr +0 6813 7604 ts +65535 0 0 C +64 10 0 tx +(1)show +0 10 0 tx +(X)show +gr +0 2550 7004 ts +0 0 65535 C +64 10 0 tx +(2)show +0 10 0 tx +(R)show +gr +0 2562 7604 ts +65535 0 0 C +64 10 0 tx +(1)show +0 10 0 tx +(X)show +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +6972 7380 M +6952 7380 l +6948 7044 l +6968 7044 l +cp +f +gr +0 3982 7304 ts +65535 0 65535 C +64 +10 0 tx +(4)show +0 10 0 tx +(R)show +gr +0 4584 7306 ts +0 32896 0 C +64 10 1 tx +(3)show +0 10 1 tx +(R)show +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +4551 7217 M +4551 7237 l +4245 7237 l +4245 7217 l +cp +f +gr +0 7403 7006 ts +65535 0 65535 C +64 +10 1 tx +(4)show +0 10 1 tx +(R)show +gr +0 8003 7006 ts +0 0 65535 C +64 10 1 tx +(2)show +0 10 1 tx +(R)show +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +2697 7044 M +2717 7044 l +2720 7380 l +2700 7380 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +7365 6917 M +7364 6937 l +7064 6937 l +7064 6917 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +7968 6918 M +7968 6938 l +7666 6938 l +7666 6918 l +cp +f +gr +gr +end +%%Trailer +showpage diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index 2da5bb3acc..f7875bcfdd 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -81,6 +81,7 @@ 'Surface_Adsorption_Dissociative', 'Surface_Dissociation', 'Surface_Abstraction', + 'Surface_EleyRideal_Addition_Multiple_Bond', } # Surface chemistry families that are under development and not yet working well. From e8c94a05deae831b958dcae2de3719c0439335a9 Mon Sep 17 00:00:00 2001 From: Emily Mazeau Date: Fri, 6 Dec 2019 15:35:07 -0500 Subject: [PATCH 15/28] Adding in Surface Migration family This is for a surface bonded molecule to "migrate" where it is bonded to the surface. This was family found in Ethylene Dimerization and Oligomerization to 1-Butene and Higher Olefins with Chromium-Promoted Cobalt on Carbon Catalyst Doi:10.1021/acscatal.7b03205 --- families/images/Surface_Migration.png | Bin 0 -> 7785 bytes .../families/Surface_Migration/groups.py | 156 +++++ .../families/Surface_Migration/rules.py | 100 ++++ .../families/Surface_Migration/template.cdx | Bin 0 -> 3166 bytes .../families/Surface_Migration/template.eps | 551 ++++++++++++++++++ input/kinetics/families/recommended.py | 1 + 6 files changed, 808 insertions(+) create mode 100644 families/images/Surface_Migration.png create mode 100644 input/kinetics/families/Surface_Migration/groups.py create mode 100644 input/kinetics/families/Surface_Migration/rules.py create mode 100644 input/kinetics/families/Surface_Migration/template.cdx create mode 100644 input/kinetics/families/Surface_Migration/template.eps diff --git a/families/images/Surface_Migration.png b/families/images/Surface_Migration.png new file mode 100644 index 0000000000000000000000000000000000000000..59ed63c85a45f77f20f363eada538e57e92f939e GIT binary patch literal 7785 zcmd^Edpy)@w|^K?DpZP!Y`d+RipKq#No6b7a*2dd!j2fX#(hR=rx3ebW5RB4gv{j4 ztp-EVt!J(8 z+&X1zu~B-5Gyq`Z$rH!z0T3?+K+H^T4K%VNuFo8LNcfuBm;tdH1)5(nG0^8V7pyFf zudKe-x$yg;k##{Q&W1wE4zB)%-W-GU0I9H(Hs(^S4QtlxZ1p*O>k$CT8YhpNIY#tx z2h8kQC!R?KjT}F;_mgC-#Q55t2U&+646hBk{%LKHgu&6?O^LgQ2Kf(aoBThO`)VHa znU6|}VS4(W{jlaFvX#pGu{P-AB`>RcgxGtQ0gUPZ24oL_sTI)~irDH~husE}@SA;W zZC3}R;~n6Saq&a)@U!5%|AXo0hpKi0r6=h*?1_UbF_DW)lK~8!nwqL}QULG@FdI?V zd!Un4SLKQ+6+=R_)aB5y*_=J$Q}(3;MgU|>3H{LlI|L@?Xp>$;zc6 ziKnbpH*W|`L^`LY=1!^rK(nGgJ9qY%sX2c7IOQG$G$Os6x-lZDUnf)KXNHqeBV+DP3-YUg^zoBb$lhlfS(4rxk7x z$6`aL_{(mTjPAG9Pn#)tr=F1VQn?ik2#hWbYP0aM+r4i)4Bdawym{BIFzfjWj<7;+ z3up{}OCH3?|Dev2ae?66Y2F^WD8{u;?y>8wXo`j;0z zJRu1@pU#${ZOz0{CQZo3pV+8gD9YJK;LrXx)nyprhGA7E zl@Y{&l9X_qpA>&R-LFQ%MXw1N6gQXHYD&tv_l_f%*W5s zFywd%&xoRNMDqUqV$V!WdID7eu+E1E;~nCfeot2r*p1EkmAEU{2?TDN9&^SE;9!*S z+yJey7@yUV$_Wo|K8)`U!>H@V2&(&$ju3zo_MP}Chc2RgQ!{kJ{BdNc_E#Q>?A=@a z`Z@xjuz&b>YgItEn_Ev{OYQdtv5_SMn*qpt;6rsa6MyXX-at~(iHIb`D9v}60C4c$ zpW4dLEOvxh3bDEDx#X1^EVhQl-m{YLp2R=^K$iajG;bk_&uVP@4a+Ec+VFa%8uDsI zv7Q(>q5@5}t3hhr80@lWy-rU0gLfa#a?gl^#>#ysz&PZUF~xad1RIa$RGs zL@`JU39+X@ISCaDZF+beoR;E#KK%=bA^vqr+B33Thg%OPD(IVg^^7E12f(a_nfO#N z% z2kGoC{7y{K!w*iHeVwq0BDF$#TPKai<)1ANx!Txbet%xLaED-O%xS($)mW^5jRIu#rzaR?M*awX&d-Tb4^&5# z9k@Qg+V1Pn{ru5$sj2S#cEMW+fUxL3e%a*LneyCRl3>gk;owzj3h(2H*&q9ogHQ;) zVNAD|KF51=6ZPe)xf7##QYnK zgKU|t|1ESZ6u#e5oNnJugg{xLUSIc_>(>iKj*gvORo{9gjY1~gZfsVEnK&8QuhGJf zuJU7`SAJqFh@iV8SQ~$1L@O|_x~Doa%V=RsA#|s+_b?N=t*z%%|Kd8r<(4DFtnCJe zY5b+H8dz#fB=ffc<|v|x8^EPYf;vkGeXn27lz*XHpoPP#sfRXv9@?FpfBtE5?x^?F zkj~^372jEdikWhLJEH9#+M&B2=!9^Fq0}=Jf68=8*0BUEQAkM7FYM#Ji!ls+mgdVqgfJ z##3GSym>l?M+o-8cuG<1jbAVuvfGpi6JHK#%%m(s5_*Bf=>$UT{TlC| z+eW-i8|(NRlmLqOr7P>|PsxbyU4$I6Ql)5N(^Zbo$bKb#maoCKmz|;7E-jY^RaX}7 zU^7&1ayZM6m<`JF5qDl?os70Vd=s$_b)!?;hak+T2{vAHDjz*bnYYB(E#PVV!zPDE zXt!ik0ZP&kaEJMp zs!o>dkZY>96~PXm_Z^C)Esb@bPlf77;FT!-CguQ1#&qk5Yw4zkMw(X2JVo>YlX&D< zc)!U=%tRNuuNrUqKDuR$ogUZF^#!V(E|ZMkEqGG%kX=$mE{w79{nUJ;kb~z2&s)$m ziiR?LpJTDI(LG;2+$Mlm%lc1CK0);zR~2 zIWjrlf4&S8-7B4HfNM_9ExvHhbe=JZEFbl{;!`m15!@GzaIhpBFV7@jnJ_@d_VKOz zEBD)m-=c>Gs~+)QHCpkQ`HiSIA0IQ~MmtP2aeGvnOxq_|cF8N<6( zN;=Z(TAJ*&gEiXsUeJp~nq1gkq!pN%YE$${XL9H(bj=wYJCmtIs1pyRYWoPti|@KP zDF`>ZV`5Njz<%-2OvLkryo3*$xcg?t%N_6VzORcyz*+&>9DzL@ERB+U+qDnjWF{lb ze!mczC>*bLig@8>)=&qb%TL^G1|^C=|CTtW;#~ zrzoPyH5S90XaOY<^l;p?RNSGyPXxckbV zzxByFQVATLFi-}bxh7K{U*pz+%#MXcxuxF6{lUDjnTn?PZXs@AS}JApQlYwiJvIC2 z9j1PE0@t7X!u9^-WFxfK#c6+PTZ7Fg6cvp+ifC#AUYFjt%4ib1t0 zi)yf^FJJ^4vlBZ@*0>+s(Pcgt zy$GBYNs?6D$c}>*KUFG=aPAHp;)l|a`_Wm&#RBdZ+}M(7M>v;Uq6{s5*uJnB`)#qX zj)YfZbN7lO7dmb}03U3Irxj!qKX1y{^hDHm9Sa+Exf(m0yi1LAJ8RS)=^zR7}8f zOoxVsDQ?pl7F#3NN@fCv1ua{lS$UrU*VXI1hI5ti;ZCWCA=87RU1%)p+M79ii>qEJ zx}d_b;#imQv+Sd@LIJz}Q=^>J^$;nA{1uY$m=cOa@}mwOvk^j;8s$4;mrd$QFO#$R~_)sUjze8aVs4tERl<`Gl8< z<@>Y6V}={8GxD6aO4&IxMs!e4xFhK@-*mcZ;pq=M*`A>Z+oZ0qjrr8!5_#jG>E!ex zA>vi4_Uw^nvA9d^h_4Iy7(wQ>o(0hh{(d9J{q~^9JJQ+EN3mTIZTBmteCp<6Hof*~ zCWH%w6LH2=6PTjAd?zj>HoftM{OL!X!M{i`x45#u4RMq^Z`~Xw13KD$M&9{LA*D(+ zJ&}msr_PT72rKC&H&DsKwvzL;Wj#Ar6B!)*6_o=ETSt(xFZ`&gyBmhm-*Hrirh^6b zXUdjIvnu-nO$i%nrNLD?(YD9sHHa9951{0&QYtRUA)Sb_f`%9r2tSMVc|__V?RcN<k%GZ{t|40bAdyVPt5Ch^26QBPUV@2JO$tjPSs9|E(AHK2I;Qm(sw@u4% zN=SGm231jmY~2@q^SsezxMpH-ICbUj!v0`!4NRxP$u7~L!1IcXpy(hA>Tl z)Yx`LS=lmUts@KfsKRKrk5F9vbVld>aRf+7#p}YI9w-RUy*l1}Y|sM(7Y`NN#z@HU z$-)_k!HPgbO%CdrQUSYcN>rEWcTi03>UcEW{xI4(5^C1!vWCLWY*+>^)m-Qn{jRFc zptr%lq|`(b#EmE(QrSYZwPZTTUtJ82m#F@T4=xQ+@16PNSdr=Hn3tFL9(cD&mR0au#|RWjI#8h{Pe3%?0AJDJGX|oRyP`LVQ3JQy{9_4>Z zSDtl=2<^T?C8icSQtAa-|79yZbS*F6zor2DZRH!2>h$){w|Nf00 zh!d_72>|?K{HA9R+|iC*;^HQ(zBSLu$G<&M=l=B5U$YUgS?Tz0kGi^^z*RE!jY`v{ zLwS%VRyXt|^=~ctkCdx&3uOAgaSGEfi%)Uum!SB84GxyWUxehhb}nh}KS|{Nn`2lr z;q5@4=t~+M?Nf(!$BjXx5B#Ph^Y0xhOy1YG>KrT!ChUTY64TPYsQ~l;?3VtcoBlK6 zx?pctSJk;U3g5VmH(Q#JJO6BS0rUk_DnJeCx6RC2{A0ApLLm;3IXt3aK%?h~(JlpV3v%UdT^%qe_1I$CuO;^Y9h z@~YKup>WWlIQ<>OXD?1%4&ABtGI%FEm1$|KXTJ4XchRMsNha@%JzQxuYNn;xbY3qW zUtQdDy5du10Av2s1-{VUvLrwdJ(zB9bhr~ut8VXh2pny1kC<$)em8-vg7|R|hi`3t z#&ABgx6H(eni+xkO~Ob73KJ6Q>YweXiN#Ra0guj~j)GY8u6$Ym#8Cmz{{3D~$aRM~ zdfKQv;Y)iv@p8EE{8FXJgpxP8)smr`p>3ex2=#*Q2|ik6ETboHGTARjM((2J-UR?zOhYFQguD zWH%AsxE+mV3Truh!Hl;cc0Sev z)}z=LJbE#{+m=&ERY9IK{r&U8k`Wq9|3rZ&QPr%DR*7Qca!g@a*$<1eI#`P3T^5st zhy1r}A}d>kS&g;J;ckX!|KMmMp4>tf{^jS2>ZX>KTCRa{J9=eddOo%tci1$Lib+=@ zELEOe+5jt8gJ9xF{K|cE_w!spR#{m|j2t}diKg92TW2du?l6kC1Q=#Xz;|8W_w4g zPf+l~5{QS{r~Iv;LkaogS&^Y-3g!5%;N>RD zU7m|zm^WHN9)qR8$KcNw_uI;DR-?IJIL&bRO_d~F4IPm1NQfG^dl8mc_&5`)wH0!A zmJ+l7GPUbm(nr#v6agKBMbmqo@WfcMDGUqXWk@1g2lZWw4fvTxtC`%X_M*b)7@fsk z@-$yJQ*7seJPC^peNgtb^(htELA)(Vbmc_rv<8$0YHAioNrFj19jpjd$%1`(&itKn zVRPX=!xZ$?uOu>4B!mLm6TfILxDQJWWq(6aYP$Wix(;-B#@YlvUM|N+J2KTgn9@HG zK!S^S0FI@l>E710&F#F)a!J<<%zE&7VYkZ7fUXsm1svjnSO}SQ3JO)sRnS0jUTxcQ zsauEauND?7mzU4OInM|^Ab@ps@uYm6pRf8>MRo6b3ne0nd|R%N=1w9fP@?G3mUk(e z!(odCP;hZ5Au&*_(vRMJ$JDe+;a|d}ADwg!gE;;_4pC*@8bT1OJH$IW%LMGM1 z%w57Ro)7aj@(S^W9zYAFX{fHLrH;~b)YLT6)iTo3R7dF=p-@E)o8g4|uL}aO7ccol z{_O>HR%s%%;Ct9YP^i&~OZMKON3mA|FJ21tJ&KJ0ntIw1`uYbn4Ga!wYiW9{Z?l4= wmHv>n_QrW%24)wr7rfQAG*I7}pK|z7T~k9#dhp{bEF=d`n%f>H9rcX=7bimk+W-In literal 0 HcmV?d00001 diff --git a/input/kinetics/families/Surface_Migration/groups.py b/input/kinetics/families/Surface_Migration/groups.py new file mode 100644 index 0000000000..647f8d6577 --- /dev/null +++ b/input/kinetics/families/Surface_Migration/groups.py @@ -0,0 +1,156 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Migration/groups" +shortDesc = u"" +longDesc = u""" +Surface species migrating where it binds to the surface. + + *4 *4 + | | + *2--*3 *2--*3 + | ----> | +~*1~ ~*1~ + +The rate, which should be in mol/m2/s, +will be given by k * (mol/m2) +so k should be in (1/s). + +""" + +template(reactants=["Adsorbate1"], products=["Adsorbate2"], ownReverse=False) + +reverse = "Surface_Migration_Reverse" + +reactantNum=1 +productNum=1 + +recipe(actions=[ + ['BREAK_BOND', '*1', 1, '*2'], + ['BREAK_BOND', '*3', 1, '*4'], + ['FORM_BOND', '*1', 1, '*3'], + ['FORM_BOND', '*2', 1, '*4'], +]) + +entry( + index = 1, + label = "Adsorbate1", + group = +""" +1 *1 X ux px cx {2,S} +2 *2 R!H ux px cx {1,S} {3,[S,D]} +3 *3 R!H ux px cx {2,[S,D]} {4,S} +4 *4 R ux px cx {3,S} +""", + kinetics = None, +) + +entry( + index = 2, + label="*C", + group = +""" +1 *1 X ux px cx {2,S} +2 *2 C ux px cx {1,S} {3,[S,D]} +3 *3 C ux px cx {2,[S,D]} {4,S} +4 *4 R ux px cx {3,S} +""", + kinetics = None, +) + +entry( + index = 3, + label="*nbutane", + group = +""" +1 *1 X u0 p0 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 *3 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +4 *4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +""", + kinetics = None, +) + +entry( + index = 4, + label="*nhexane", + group = +""" +1 *1 X u0 p0 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 *3 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +4 *4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +15 H u0 p0 c0 {14,S} +16 H u0 p0 c0 {14,S} +17 C u0 p0 c0 {14,S} {18,S} {19,S} {20,S} +18 H u0 p0 c0 {17,S} +19 H u0 p0 c0 {17,S} +20 H u0 p0 c0 {17,S} +""", + kinetics = None, +) + +entry( + index = 5, + label="*noctane", + group = +""" +1 *1 X u0 p0 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 *3 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +4 *4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +15 H u0 p0 c0 {14,S} +16 H u0 p0 c0 {14,S} +17 C u0 p0 c0 {14,S} {18,S} {19,S} {20,S} +18 H u0 p0 c0 {17,S} +19 H u0 p0 c0 {17,S} +20 C u0 p0 c0 {17,S} {21,S} {22,S} {23,S} +21 H u0 p0 c0 {20,S} +22 H u0 p0 c0 {20,S} +23 C u0 p0 c0 {20,S} {24,S} {25,S} {26,S} +24 H u0 p0 c0 {23,S} +25 H u0 p0 c0 {23,S} +26 H u0 p0 c0 {23,S} +""", + kinetics = None, +) + +tree( +""" +L1: Adsorbate1 + L2: *C + L3: *nbutane + L3: *nhexane + L3: *noctane +""" +) diff --git a/input/kinetics/families/Surface_Migration/rules.py b/input/kinetics/families/Surface_Migration/rules.py new file mode 100644 index 0000000000..ace1018acb --- /dev/null +++ b/input/kinetics/families/Surface_Migration/rules.py @@ -0,0 +1,100 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Migration/rules" +shortDesc = u"" +longDesc = u""" +Surface species migrating where it binds to the surface +""" +entry( + index = 1, + label = "Adsorbate1", + kinetics = SurfaceArrheniusBEP( + A = (1.0e13, '1/s'), + n = 0, + alpha = 0, + E0 = (100, 'kJ/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""From Xu et al. Doi:10.1021/acscatal.7b03205 sort of, made up the rest -E""" +) + +entry( + index = 2, + label = "*nbutane", + kinetics = SurfaceArrheniusBEP( + A = (7.336e12, '1/s'), + n = 0, + alpha = 0, + E0 = (59.33, 'kJ/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""n-butane migration from C1 to C2""", + longDesc = u"""From Xu et al. Doi:10.1021/acscatal.7b03205 + +Given Ea = 59.33 kJ/mol, and fwd rate of 1.22e4/s: +A = 1.22e4/s / exp(-59.33 kJ/mol / R / 353 K) = 7.336e12/s +""" +) + +entry( + index = 3, + label = "*nhexane", + kinetics = SurfaceArrheniusBEP( + A = (7.346e12, '1/s'), + n = 0, + alpha = 0, + E0 = (58.93, 'kJ/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""n-hexane migration from C1 to C2""", + longDesc = u"""From Xu et al. Doi:10.1021/acscatal.7b03205 + +Given Ea = 58.93 kJ/mol, and fwd rate of 1.40e4/s: +A = 1.40e4/s / exp(-58.93 kJ/mol / R / 353 K) = 7.346e12/s +""" +) + +entry( + index = 4, + label = "*noctane", + kinetics = SurfaceArrheniusBEP( + A = (7.327e12, '1/s'), + n = 0, + alpha = 0, + E0 = (63.31, 'kJ/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""n-octane migration from C1 to C2""", + longDesc = u"""From Xu et al. Doi:10.1021/acscatal.7b03205 + +Given Ea = 63.31 kJ/mol, and fwd rate of 3.14e3/s: +A = 3.14e3/s / exp(-63.31 kJ/mol / R / 353 K) = 7.327e12/s +""" +) + + +entry( + index = 5, + label = "*C", + kinetics = SurfaceArrheniusBEP( + A = (7.336e12, '1/s'), + n = 0, + alpha = 0, + E0 = (59.33, 'kJ/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""See *C4""" +) diff --git a/input/kinetics/families/Surface_Migration/template.cdx b/input/kinetics/families/Surface_Migration/template.cdx new file mode 100644 index 0000000000000000000000000000000000000000..27c399d4548861b374464656cd0f87fb5cb1f5b3 GIT binary patch literal 3166 zcmb_eU2GIp6h3!mwmbXN76TM2iUU+yES4@L8k54j?C`D?kYu0 znD~MTJV0Xn35kghh9^yoB8q@or9eaQktifeLWBon#27XBP``8br#4_s%-+p@_uO;O zJ@>oko_lsTKc8ILo@j43bWPD%3s}@?Dlj?VrdQ^iy;fpLTcWMKEz#a#QXM7=ZhE)x z6x_DnzClBqL@gJS>R9Jly0Z9?>N~Stsffv5q-iV%KWK0lq6kr~sYsb&fNcPl0caIV zkF)eNL%asVdWKp6b+RtWu#%z9)aZnYnkJ2?opb?QV~{Ul<`>8j(;)g#Ba?g5C@j6A z8tDxRNk5Yeco`&JMuRj5q(X53wJ^PT4397@WL+zuWj-MKDC^o-r)p)2hj1kVT5Q!&U5?`b;F2I%JpA#3tq2t3BwR= z^3rae%t5v#O5ua1{iQuI`s?V=dPG~V_lM@{cMyefv&@eA@Woja%c{AaWk_R9qegW^ zhC3_D@fJ{j6l2#XVpD*eEMVqaPi1rI7ktOIK8|s&tQvHB3s#qt&)e2XvFytFZZ9ly z))v?6A1K(?C$TUr(+gg*txsbOyvTRcZl(ZlD>9D1FYjUTsn~s(>CAe*m+7~lgl^JT1y(&f`$|)+S`DZJimf?9RFHc{awkSh3uk^=<2O(XIA+dh*t)jGOD< zXIo#ykh!!ri+yeD%UBHtT^np`C{_li{*0%NX~VLvk(6#A5{Na;1y<^4 zuajvmSV&wqw>#$+tiphow|u9^_1ka>uuP$7EkTh}H33HAcy&iwYAavT)?r6v*0mnL zSlNcl7inSk5aP;8;py_|b$Sv7(u6`ME|n%N+`w*)U`mDdLA8Hdk@o%K4-Be9`;fZ+ z{aMMat-}XI=GZ1q7HRV~6Vo;-v<*sZg*h2PZ;AE?>(?OKHze9Kg*Ly>DnxtQ(shXN zHKAQhiEG5V*5fxT+e}P5QlTB8$4b%eE788~c3x1`eQ>Xstyfo~m= zS;v{oxyal68|@LrNfHI^5yeRorA0zJ6zlKo4HJ)Z3*ov6}LTE653U&9)G0PRcMzpm33v>yv@Y4 zxq1|7m#ar8*v`)adH$e07S42jESx%bJ(f_gw`ANj&X_Ok9>zyY#?4~PM(mlxbeA!H cUxPO>Q5U=gRB?m&ms3M8PZK@=Qy6Q113m))#Q*>R literal 0 HcmV?d00001 diff --git a/input/kinetics/families/Surface_Migration/template.eps b/input/kinetics/families/Surface_Migration/template.eps new file mode 100644 index 0000000000..0355f68335 --- /dev/null +++ b/input/kinetics/families/Surface_Migration/template.eps @@ -0,0 +1,551 @@ +%!PS-Adobe-2.0 EPSF-1.2 +%%Creator: ChemDraw 17.1.0.105 +%%Title: template.eps +%%CreationDate: 12/6/2019 11:36 AM +%%DocumentSuppliedProcSets: chemdict30 24 13 +%%DocumentFonts: Helvetica Helvetica Times-Roman +%%BoundingBox: 188 321 351 398 +%%DocumentProcessColors: Cyan Magenta Yellow Black +%%EndComments +%%BeginProcSet: chemdict30 24 13 +% ChemDraw Laser Prep +% © 1985-2018 PerkinElmer Informatics, Inc. All rights reserved. +userdict/chemdict30 210 dict put +chemdict30 begin/version 24 def/sv 13 def +/b{bind def}bind def/L{load def}b/R{null def}b/d/def L/a/add L/al/aload L +/as/astore L/at/atan L/cp/closepath L/cv/curveto L/cw/currentlinewidth L +/cpt/currentpoint L/dv/div L/D/dup L/e/exch L/F/false L/f/fill L/fa/forall L +/g/get L/gi/getinterval L/gr/grestore L/gs/gsave L/ie/ifelse L/ix/index L +/l/lineto L/mt/matrix L/M/moveto L/m/mul L/n/neg L/np/newpath L/pb/pathbbox L +/P/pop L/r/roll L/rl/rlineto L/rm/rmoveto L/ro/rotate L/rp/repeat L +/ru/round L/sc/scale L/sl/setlinewidth L/sm/setmatrix L/st/stroke L +/sp/strokepath L/sq/sqrt L/s/sub L/T/true L/tr/transform L/xl/translate L +/xc/exec L/A R/N R/St R/X R/Y R/aL R/bL R/bS R/bd R/bs R/cX R/cY R/ch R/co R +/fB R/fI R/fS R/fZ R/fl R/ft R/iX R/iY R/idx R/lh R/llx R/lly R/lp R/nH R +/nSq R/newdict R/ps R/rad R/rev R/sL R/sba R/sbl R/sbs R/sn R/spa R/tB R +/typ R/urx R/ury R/w R/wF R/xX R/xY R/rBg R/gBg R/bBg R/gry R/rDst R/gDst R +/bDst R/cpd R/Aeq R/Ath R/Aos R/Ach R/ed R/sf 20 d/cW 20 d/lW 20 d/bW 75 d +/wF 1.5 d/aF 11.875 d/aR 0.263 d/aA 50 d/hS 54 d/pA 32 d/sh F d/S{sf m}b +/dL{[hS] 0 setdash}b/o{1 ix}b/rot{3 -1 r}b/x{e d}b/CMT mt d/TM mt d +/SM{CMT sm}b/XY{X D m Y D m a sq}b/s1 1 string d/fp{T charpath flattenpath}b +/p{tr ru 0.25 a e ru 0.25 a e itransform}b/Wd{65536. dv}b +/C{Wd rot Wd rot Wd rot setrgbcolor}b +/setcmykcolor where{P/sk/setcmykcolor L}{/sk{4 1 r 3{3 ix a D 0 lt{P 0}if D 1\ + gt{P 1}if 1 e s 3 1 r}rp setrgbcolor P}b}ie/sg{D currenthsbcolor P rot seths\ +bcolor currenthsbcolor e P e P o s D m .001 gt{setgray}{P}ie}b +/sBg{65535 dv/bBg x 65535 dv/gBg x 65535 dv/rBg +x}b +/sRmp{currentrgbcolor bBg e s/bDst x gBg e s/gDst x rBg e s/rDst x}b +/dD{np 2 1 r 4 2 r xl 2 dv D sc -1 0 M 0 -1 l 1 0 l 0 1 l cp SM 0 ne{f}{lW 0.\ +8 m sl st}ie}b +/dM{gs np 3 1 r xl D sc 0 4 M 0 -8 rl 3.5 2 rm -7 4 rl 0 -4 rm 7 4 rl SM st g\ +r}b/dQ{gs np 0 360 arc 0.5 sg f gr}b +/dR{lW 0.8 m sl 2 ix s/Y x 2 ix s/X x xl Rr SM st}b +/dT{fp pb 3 1 r s 3 2 r s 2 1 r rm f}b/N 0 d/db{array/bs x/N 0 d}b +/B{bs N rot put/N N 1 a d}b +/SpA{gs np o o xl rot s e rot s o 0 ne o 0 ne or{at ro}{P P}ie +aR aL m n D aL a 0 M 0 o n aA n aA arc cp f gr}b +/SpH{gs np o o xl rot s e rot s o 0 ne o 0 ne or{at ro}{P P}ie +0 cw 2 dv xl +aR aL m n D aL a 0 M 0 o n aA n 0 arc cp f gr}b/Sp{/St x 0.316/aR x gs +aF lW m 0.8 m St 4 and 0 ne{bW m lW dv bW sl}if/aL x +St 8 and 0 ne{8 ix 8 ix 3 ix 3 ix SpA}if +St 16 and 0 ne{2 ix 6 m 1 a D ix e D ix e D ix e D ix e P SpA}if +St 32 and 0 ne{8 ix 8 ix 3 ix 3 ix SpH}if +St 64 and 0 ne{2 ix 6 m 1 a D ix e D ix e D ix e D ix e P SpH}if +St 2 and 0 ne{St 4 and 0 ne{[hS bW m lW dv] 0 setdash}{dL}ie}if +np M{cv}rp St 128 and 0 ne{f}{st}ie gr}b/Ha{gs np 3 1 r +xl D sc -.7 1.4 M 0.7 1.4 l -.7 2.4 M 0.7 2.4 l SM st gr}b +/OP{3 ix 3 ix xl 3 -1 r s 3 1 r +e s o o at ro D m e D m a sq}b +/OB{/bS x OP D bS dv D lW 2 m lt{P lW 2 m}if/bd x}b +/DA{np 0 0 M aL 0 aR aL m 180 aA s 180 aA a arc cp f}b +/OA{np 0 cw -2 dv M aL 0 aR aL m 180 aA s +180 arc 0 cw -2 dv rl cp f}b +/Ast{SM cw 0.8 m sl st}b/SA{aF m lW m/aL x 0.263/aR x aL 1 aR s m np 0 M + rad 0 l gs Ast gr}b +/CA{aF lW m 0.8 m/aL x 0.316/aR x aL 1 aR s m 2 dv rad D m o D m s D 0 le{P +P P}{sq at 2 +m np rad 0 rad 180 6 -1 r s 180 6 -1 r s arc gs Ast gr cpt +e at ro}ie}b/AA{np rad 0 rad 180 180 6 -1 r a arc gs SM st gr}b +/RA{lW m/w x np rad w M w .7 dv w l rad w n M w .7 dv w n l w + .35 dv w 2 m M 0 0 +l w .35 dv w -2 m l st}b +/HA{lW m/w x np 0 0 M w 2 m D l w 2 m w l rad w l rad w n l w 2 m +w n l w 2 m D n l cp st}b +/Ar1{gs 5 1 r OP/rad x{{2.25 SA DA}{1.5 SA DA}{1 SA DA}{lW 4 m sl 4.5 SA DA} +{lW 4 m sl 3 SA DA}{lW 4 m sl 2 SA +DA}{270 CA DA}{180 CA DA}{120 CA DA}{90 CA DA}{2.5 RA}{2.5 +HA}{1 -1 sc 270 CA DA}{1 -1 sc 180 CA DA}{1 -1 sc 120 CA DA}{1 -1 sc 90 CA +DA}{5 RA}{5 HA}{dL 2.25 SA DA}{dL 1.5 SA DA}{dL 1 SA DA}{2.25 SA OA}{1.5 SA +OA}{1 SA OA}{1 -1 sc 2.25 SA OA}{1 -1 sc 1.5 SA OA} +{1 -1 sc 1 SA OA}{270 CA OA}{180 CA OA}{120 CA OA}{90 CA OA}{1 -1 sc 270 CA +OA}{1 -1 sc 180 CA OA}{1 -1 sc 120 CA OA}{1 -1 sc 90 CA OA}{1 -1 sc 270 +AA}{1 -1 sc 180 AA}{1 -1 sc 120 AA}{1 -1 sc 90 AA}}e g xc +gr}b/ac{arcto 4{P}rp}b/rO{4 cw m}b/Cr{0 0 1 0 360 arc}b/Ac{XY D sc Cr SM}b +/OrA{Y X at ro XY D rev{neg}if sc}b/Ov{OrA 1 0.4 sc Cr SM}b +/Asc{OrA 1 27 dv D sc}b/LB{9 -6 M +21 -10 27 -8 27 0 cv +27 8 21 10 9 6 cv +-3 2 -3 -2 9 -6 cv +cp}b/DLB{0 0 M +0 0 -9.51 9.65 -9.51 18.02 cv +-9.51 23.22 -6.75 27 0 27 cv +6.75 27 9.51 23.22 9.51 18.02 cv +9.51 9.65 0 0 0 0 cv +cp}b/ZLB{LB}b +/dt{gs np M SM cpt np rot 4.5 dv 0 360 arc f gr}b +/whf{gs 1 setgray f gr SM st}b/blf{gs f gr SM st}b/Rr{0 rO M +0 Y X Y rO ac +X Y X 0 rO ac +X 0 0 0 rO ac +0 0 0 Y rO ac +cp}b/Rc{0 0 M +0 Y l +X Y l +X 0 l +cp +}b/grf{gs 0.5 sg f gr SM st}b/gG{D 32 dv D m 1 e s/gry x +currentrgbcolor bDst gry m a 3 1 r gDst gry m a 3 1 r rDst gry m a 3 1 r +setrgbcolor}b/gS{dtransform CMT idtransform +m D 0 lt{n}if sq n D +CMT dtransform idtransform +e 2 m e +xl +7 m 32 a 256 dv D sc}b/gLB{sh{sRmp +32 -0.5 0.5{gs +gG +13.5 0 xl +D 32 s 64 dv 13.5 m D 7 m 24 dv +gS +-13.5 0 xl +LB f +gr}for +LB SM st}{LB grf}ie}b/gOv{sh{sRmp +32 -0.5 0.5{gs +gG +D 32 s 64 dv 0.65 m D +gS +Cr f +gr}for +Cr SM st}{Cr grf}ie}b/gAc{sh{sRmp +32 -0.5 0.5{gs +gG +D 32 s 64 dv D +gS +Cr f +gr}for +Cr SM st}{Cr grf}ie}b +/gDLB{sh{sRmp +32 -0.5 0.5{gs +gG +0 13.5 xl +D 32 s 64 dv 13.5 m D 7 m 24 dv e +gS +0 -13.5 xl +DLB f +gr}for +DLB SM st}{DLB grf}ie}b/gRr{sh{sRmp +32 -0.5 0.5{gs +gG +X 2 dv Y 2 dv xl +D 32 s 64 dv X Y lt{X}{Y}ie m 0.25 m D +gS +X -2 dv Y -2 dv xl +Rr f +gr}for +Rr SM st}{Rr grf}ie}b/gRc{sh{sRmp +32 -0.5 0.5{gs +gG +X 2 dv Y 2 dv xl +D 32 s 64 dv X Y lt{X}{Y}ie m 0.25 m D +gS +X -2 dv Y -2 dv xl +Rc f +gr}for +Rc SM st}{Rc grf}ie}b/gZLB{gLB}b/Ath{Y X at ro XY 2 dv/rad x gs D SA DA gr + rad 2 m 0 xl 180 ro SA DA}b/Aeq{Y X at ro XY/rad x +rev{1 -1 sc}if +gs +0 lW 2 m xl +D SA OA +gr +rad 0 xl +180 ro +0 lW 2 m xl +SA OA}b/Aos{X Y M SM cpt xl XY e dv lW 1.667 m o o lt{e}if P D sc}b/Ach{5 Aos +gs/Helvetica findfont[1 0 0 -1 0 0]makefont 5.5 scalefont setfont +D stringwidth P 2 dv D 1 a/rad x +n 0 M show gr +rad 2 s -5 M +rad n -5 rad n 1 2 ac +rad n 1 rad 1 2 ac +rad 1 rad -5 2 ac +rad -5 rad n -5 2 ac +cp Ast}b/Ar{D 39 lt{Ar1} +{gs 5 1 r o o xl 3 -1 r e s 3 1 r s e +o 0 lt o 0 lt ne/rev x +D 0 lt{1 -1 sc neg}if/Y x D 0 lt{-1 1 sc neg} +if/X x np{{Y 16 div D 2 S lt{P 2 S}if/lp x +lp 0 M 0 0 l 0 Y l lp Y l +X lp s 0 M X 0 l X Y l X lp s Y l SM st}{Y 16 div D 2 S lt{P 2 S}if/lp x +lp 0 M +0 0 0 Y lp ac +0 Y 2 dv lp neg o lp ac +0 Y 2 dv 0 Y lp ac +0 Y lp Y lp ac +X lp s 0 M +X 0 X Y lp ac +X Y 2 dv X lp a o lp ac +X Y 2 dv X Y lp ac +X Y X lp s Y lp ac SM st}{Y D 2 dv Y 180 pA s 180 pA a arc st +np X Y s Y 2 dv +Y pA D neg arcn st}{Rc SM st}{X lW 2 dv a lW -2 dv M +rO D rl +X lW 2 dv a rO a Y lW 2 dv a rO a l +rO lW -2 dv a Y lW 2 dv a rO a l +lW -2 dv Y lW 2 dv a l +0 Y l X Y l X 0 l cp f +0 0 M +0 Y l +X Y l +X 0 l cp +SM st}{Rr SM st}{rO Y M rO rO xl +0 Y X Y rO ac +X Y X 0 rO ac +X 0 0 0 rO ac +rO neg D xl X Y 0 Y rO ac +cp f +Rr st}{Ac st}{OrA gAc}{Ov st}{OrA 1 .4 sc gOv}{Asc LB whf}{Asc gLB} +{Asc gs gLB gr +-1 -1 sc LB whf}{Asc gs gLB gr +-0.4 -0.4 sc LB whf}{Asc LB gs whf gr +np -0.4 -0.4 sc gLB}{Asc DLB -1 -1 sc DLB gs whf gr +np 90 ro gs gDLB gr -1 -1 sc gDLB}{Asc gs -1 -1 sc ZLB whf gr +gs 3.6 12 sc gOv gr +ZLB whf}{Asc gs -1 -1 sc gZLB gr +gs 3.6 12 sc Cr whf gr +gZLB}{0 0 M X Y l SM st}{bW sl 0 0 M X Y l SM st} +{dL 0 0 M X Y l SM st}{OrA 1 16 dv D sc +0 -1 M +0 0 1 0 1 ac +8 0 8 1 1 ac +8 0 16 0 1 ac +16 0 16 -1 1 ac +SM st}{XY D 0 0 dt X Y dt}{XY 2 dv X Y dt}{XY D X Y dt 0 0 M SM cpt xl +2 dv D sc +1 0 M -1 0 l +0 1 M 0 -1 l +Ast}{XY D X Y dt 0 0 M SM cpt xl +2 dv D sc +1 0 M -1 0 l +Ast}{4.5 Aos +1 0 M -1 0 l +0 1 M 0 -1 l +2 0 M 0 0 2 0 360 arc +Ast}{4.5 Aos +1 0 M -1 0 l +2 0 M 0 0 2 0 360 arc +Ast}{2.25 Ath}{1.5 Ath}{1 Ath}{2.25 Aeq}{1.5 Aeq}{1 Aeq}{OrA 1 16 dv D sc +0 -1 M 0 0 l 16 0 l 16 -1 l SM st}{5 Aos +1 -1 M -1 -1 l +0 2 M 0 -2 l +Ast}{5 Aos +1 -1 M -1 -1 l +1 1 M -1 1 l +0 2 M 0 -2 l +Ast}{4.5 Aos +1 0 M -1 0 l +0 1 M 0 -1 l +Ast}{4.5 Aos +1 0 M -1 0 l +Ast}{gRc}{gRr}{Rc blf}{Rr blf}{Ac blf}{Ov blf}{Asc DLB -1 -1 sc DLB gs whf gr +np 90 ro DLB -1 -1 sc DLB blf}{Asc gs -1 -1 sc ZLB blf gr +gs 3.6 12 sc Cr whf gr +ZLB blf}{Asc gs -1 -1 sc ZLB whf gr +gs 3.6 12 sc Cr blf gr +ZLB whf}{Asc LB gs whf gr +np -0.4 -0.4 sc LB blf}{Asc LB gs f gr gs SM st gr +np -0.4 -0.4 sc LB whf}{Asc LB blf}{Asc LB gs f gr gs SM st gr +np -1 -1 sc LB whf}{Ac whf}{OrA gAc}{Ac blf}{Ov whf} +{OrA 1 .4 sc gOv}{Ov blf}{(Rac)Ach}{(Abs)Ach}{(Rel)Ach} +}e 39 s g xc gr}ie}b/DS{np M l st}b +/DD{gs dL DS gr}b/DB{gs 12 OB bW sl np 0 0 M 0 l st gr}b/ap{e 3 ix a +e 2 ix a}b/PT{D 2 4 gi al P OP D 1 sc +o length 6 gt{P 6 g}{e P 8 dv}ie +D lW 2 m lt{P lW 2 m}if +0 e +0 0 +3 -1 r s 3 1 r e s e +0 0 M 1 0 l +0 0 ap M 1 0 ap l +e n e n +0 0 ap M 1 0 ap l +P P}b/DT{gs np PT SM st gr}b +/NH{lW s D hS dv ru +cvi D 0 eq{P 1}if/nH x +D hS nH m s +D 0 lt{P .1 s nH dv}{nH 2 a dv D 0 xl 2 m s nH dv}ie}b +/Bd{D type/arraytype ne{bs e g}if{{P}{{{DS}{DD}{gs 12 OB np +bW 2 dv/bd x +lW 2 dv e D NH e{D bd M bd n l}for +st gr}{gs 12 OB np +lW 2 dv 0 xl NH 1 sc +bW 2 dv wF m nH 1 a dv/bd x +0 1 nH +{D 1 a bd m o o M n l}for SM st gr}{P}{DB}{gs 12 OB +np 0 lW 2 dv o o n M l bW 2 dv +wF m o o l n l +cp f gr}{P}{gs 12 OB/bL x +bW 2 dv D lW lt{P lW}if/bd x np 0 0 M +bL bd 4 m dv ru 2 o o lt{e}if P cvi/nSq x +bL nSq 2 m dv D sc +nSq{.135 .667 .865 .667 1 0 rcurveto +.135 -.667 .865 -.667 1 0 rcurveto}rp SM st gr}{gs 12 OB +np 0 lW 2 dv o o n M l bW 2 dv +wF m o o l n l +cp SM lW 0.8 m sl st gr}{P}{4 2 r gs OP/rad x 1 SA DA gr}{P} +}o 1 g 1 s g e 2 4 gi al P +5 -1 r xc}{al P 8 ix 1 eq{DD}{DS}ie 5 -1 r 2 eq{DB}{DS}ie P}{DT}}o 0 g g xc}b +/ed{gs cpt np cw 2 dv 0 360 arc f gr}b +/SPe{gs 0 e xl 1 1 S dv D n sc CMT currentmatrix P lW sl 4.0 setmiterlimit +np}b/ws{Wd 0 32 4 -1 roll widthshow}b/blank/Times-Roman findfont/CharStrings +g/space g d/mv 256 array d/NUL/SOH/STX/ETX/EOT/ENQ/ACK/BEL/BS/HT/LF/VT +/FF/CR/SO/SI +/DLE/DC1/DC2/DC3/DC4/NAK/SYN/ETB/CAN/EM/SUB/ESC/FS/GS/RS/US +mv 0 32 gi as P +mv 32/Times-Roman findfont/Encoding get +32 96 gi putinterval +mv 39/quotesingle put +mv 96/grave put/unknown/unknown/quotesinglbase/florin/quotedblbase/ellipsis +/dagger/daggerdbl +/circumflex/perthousand/Scaron/guilsinglleft/OE/unknown/unknown/unknown +/unknown/quoteleft/quoteright/quotedblleft/quotedblright/bullet/endash +/emdash +/tilde/trademark/scaron/guilsinglright/oe/unknown/unknown/Ydieresis +/blank/exclamdown/cent/sterling/currency/yen/brokenbar/section +/dieresis/copyright/ordfeminine/guillemotleft/logicalnot/hyphen/registered +/macron +/degree/plusminus/twosuperior/threesuperior/acute/mu/paragraph +/periodcentered +/cedilla/onesuperior/ordmasculine/guillemotright/onequarter/onehalf +/threequarters/questiondown +/Agrave/Aacute/Acircumflex/Atilde/Adieresis/Aring/AE/Ccedilla +/Egrave/Eacute/Ecircumflex/Edieresis/Igrave/Iacute/Icircumflex/Idieresis +/Eth/Ntilde/Ograve/Oacute/Ocircumflex/Otilde/Odieresis/multiply +/Oslash/Ugrave/Uacute/Ucircumflex/Udieresis/Yacute/Thorn/germandbls +/agrave/aacute/acircumflex/atilde/adieresis/aring/ae/ccedilla +/egrave/eacute/ecircumflex/edieresis/igrave/iacute/icircumflex/idieresis +/eth/ntilde/ograve/oacute/ocircumflex/otilde/odieresis/divide +/oslash/ugrave/uacute/ucircumflex/udieresis/yacute/thorn/ydieresis +mv 128 128 gi as P/fSt 50 string d(ChemDraw)fSt copy P/fD{D/Symbol eq{ +findfont[1 0 0 -1 0 0]makefont}{D {findfont}stopped{/Helvetica findfont}if +D length dict/newdict x{ +1 index/FID ne{1 index/FontMatrix eq{[1 0 0 -1 0 0]matrix concatmatrix}if +newdict 3 1 r put}{P P}ie}forall +newdict/Encoding mv put +fSt 8 fSt length 8 sub gi cvs length 8 add +fSt 0 rot gi cvn newdict definefont}ie}b/ts{gs xl ro 0 0 M}b +/nl{0 e xl 0 0 M}b/tx{ft e g e sf m rot D 96 and 0 ne{ +64 and 0 ne{-0.5}{0.25}ie e 0.75 m}{P 0 e}ie +D 4 -1 r e scalefont setfont m cpt P e M}b +end +%%EndProcSet + +%%EndProlog +chemdict30 begin +/cW 40 def +/bW 80 def +/lW 20 def +/hS 54 def +/sh true def +719 SPe[ +/Helvetica +fD +/Helvetica +fD +/Times-Roman +fD]/ft x +3760 6420 M +7020 6420 l +7020 7960 l +3760 7960 l +cp +clip +np +65535 65535 65535 sBg +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +20 D sl/lW x +5671 7178 M +4965 7178 l +st +5109 7238 M +5815 7238 l +st +gs +20 sl +5845 7188 5845 7188 5845 +7188 5670 7188 5845 7188 5845 7188 5645 7126 5670 7156 5670 7188 5845 7188 +5645 7126 5645 7126 4 5845 7188 129 Sp +gr +gs +20 sl +4935 7228 4935 7228 4935 +7228 5135 7290 4935 7228 4935 7228 5110 7241 5135 7290 5135 7290 4935 7228 +5110 7228 5110 7228 4 4935 7228 129 Sp +gr +gr +0 6746 7304 ts +0 32896 0 C +64 +10 0 tx +(3)show +0 10 0 tx +(R)show +gr +0 6758 7904 ts +65535 0 0 C +64 10 0 tx +(1)show +0 10 0 tx +(X)show +gr +0 3805 7304 ts +0 0 65535 C +64 10 0 tx +(2)show +0 10 0 tx +(R)show +gr +0 3817 7904 ts +65535 0 0 C +64 10 0 tx +(1)show +0 10 0 tx +(X)show +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +6916 7680 M +6896 7680 l +6893 7344 l +6913 7343 l +cp +f +gr +0 4405 6704 ts +65535 0 65535 C +64 +10 0 tx +(4)show +0 10 0 tx +(R)show +gr +0 4407 7306 ts +0 32896 0 C +64 10 1 tx +(3)show +0 10 1 tx +(R)show +gr +0 6147 7306 ts +0 0 65535 C +64 10 1 tx +(2)show +0 10 1 tx +(R)show +gr +0 6147 6706 ts +65535 0 65535 C +64 10 1 tx +(4)show +0 10 1 tx +(R)show +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +3952 7344 M +3972 7343 l +3976 7679 l +3956 7680 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +6410 7237 M +6410 7217 l +6713 7217 l +6713 7237 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +4374 7217 M +4374 7237 l +4068 7236 l +4068 7216 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 +0 0 C +np +4551 6744 M +4571 6744 l +4572 7081 l +4552 7081 l +cp +f +gr +gs +20 +D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +6293 6745 M +6313 6745 l +6313 +7081 l +6293 7081 l +cp +f +gr +gr +end +%%Trailer +showpage diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index f7875bcfdd..aefb4fd145 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -82,6 +82,7 @@ 'Surface_Dissociation', 'Surface_Abstraction', 'Surface_EleyRideal_Addition_Multiple_Bond', + 'Surface_Migration', } # Surface chemistry families that are under development and not yet working well. From 96d73d482327541c72805ef7fe7b6be3058da574 Mon Sep 17 00:00:00 2001 From: Emily Mazeau Date: Fri, 6 Dec 2019 15:39:50 -0500 Subject: [PATCH 16/28] Adding to Surface Dissociation vdW family I am moving this from development to normal surface because I have expanded the tree and added training reactions from "Mechanism of Methanol Synthesis on Cu through CO2 and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d --- families/images/Surface_Dissociation_vdW.png | Bin 7628 -> 7628 bytes .../Surface_Dissociation_vdW/groups.py | 55 +++++++-- .../Surface_Dissociation_vdW/rules.py | 28 ++--- .../training/dictionary.txt | 91 ++++++++++++++ .../training/reactions.py | 114 ++++++++++++++++++ input/kinetics/families/recommended.py | 2 +- 6 files changed, 262 insertions(+), 28 deletions(-) diff --git a/families/images/Surface_Dissociation_vdW.png b/families/images/Surface_Dissociation_vdW.png index 35a66fe987660e9c85e85352eb64f4693a85cb2d..73913ca6e13db7b485c535bb3c119c9faeba20c7 100644 GIT binary patch delta 98 zcmX?Oea3o15+@HEw~1()ZReVe+1q414UKdS%t8zetxS!qj0|-ROsxzImhBTVV_;xV kEpd$~Nl7e8waU#;$xN$cFfuT-)WxRZ`r}nyle1)#0EMv}!~g&Q delta 98 zcmX?Oea3o15+@rgKcDhtrMvexW^a@6G%(XOFby#@v@$fYGB(vUFtIW)uzP;Nmw|yn lwZt`|BqgyV)hahXB{Qv(!N|bSQWu*B|6Lg$Cuhkf0RZ3w9h3k7 diff --git a/input/kinetics/families/Surface_Dissociation_vdW/groups.py b/input/kinetics/families/Surface_Dissociation_vdW/groups.py index 46c52478d0..aec34f6580 100644 --- a/input/kinetics/families/Surface_Dissociation_vdW/groups.py +++ b/input/kinetics/families/Surface_Dissociation_vdW/groups.py @@ -20,6 +20,9 @@ reverse = "Surface_Association_vdW" +reactantNum=2 +productNum=2 + recipe(actions=[ ['FORM_BOND', '*1', 1, '*3'], ['FORM_BOND', '*2', 1, '*4'], @@ -29,11 +32,11 @@ entry( index = 1, label = "Combined", - group = + group = """ -1 *1 R u0 {2,S} -2 *2 R u0 {1,S} -3 *3 X u0 +1 *1 R!H ux px cx {2,S} +2 *2 R ux px cx {1,S} +3 *3 Xv u0 p0 c0 """, kinetics = None, ) @@ -41,19 +44,55 @@ entry( index = 2, label="VacantSite", - group = + group = +""" +1 *4 Xv u0 p0 c0 +""", + kinetics = None, +) + +entry( + index = 3, + label = "R-H", + group = +""" +1 *1 R!H ux px cx {2,S} +2 *2 H u0 p0 c0 {1,S} +3 *3 Xv u0 p0 c0 +""", + kinetics = None, +) + +entry( + index = 4, + label = "C-H", + group = """ -1 *4 Xv u0 +1 *1 C ux px cx {2,S} +2 *2 H u0 p0 c0 {1,S} +3 *3 Xv u0 p0 c0 """, kinetics = None, ) +entry( + index = 5, + label = "O-H", + group = +""" +1 *1 O ux px cx {2,S} +2 *2 H u0 p0 c0 {1,S} +3 *3 Xv u0 p0 c0 +""", + kinetics = None, +) tree( """ L1: Combined - + L2: R-H + L3: C-H + L3: O-H L1: VacantSite """ ) - diff --git a/input/kinetics/families/Surface_Dissociation_vdW/rules.py b/input/kinetics/families/Surface_Dissociation_vdW/rules.py index c45d4e9326..23fc62f2fb 100644 --- a/input/kinetics/families/Surface_Dissociation_vdW/rules.py +++ b/input/kinetics/families/Surface_Dissociation_vdW/rules.py @@ -1,37 +1,27 @@ #!/usr/bin/env python # encoding: utf-8 -name = "Surface_Dissociation/rules" +name = "Surface_Dissociation_vdW/rules" shortDesc = u"" longDesc = u""" """ + entry( index = 1, label = "Combined;VacantSite", kinetics = SurfaceArrheniusBEP( - A = (1.0e17, 'm^2/(mol*s)'), + A = (1.436e11, 'm^2/(mol*s)'), n = 0, - alpha = 0.84, - E0 = (44.25, 'kcal/mol'), + alpha = 0.6, + E0 = (10.8384576, 'kcal/mol'), Tmin = (200, 'K'), Tmax = (3000, 'K'), ), rank = 0, shortDesc = u"""Default""", longDesc = u""" -"Arrhenius preexponential values for surface recombination...reactions -are, in the SI system,... 10^13 - 10^14 m2/mol/s ...for bimolecular reactions" -from page 54 of "Silicon epitaxy" -Author: Danilo Crippa; Daniel L Rode; Maurizio Masi -Publisher: San Diego : Academic Press, 2001. -Series: Semiconductors and semimetals, v. 72. - -E0 and alpha are taken from: -"Universal Brønsted-Evans-Polanyi Relations for C–C, C–O, C–N, N–O, N–N, and O–O Dissociation Reactions" by Wang, ..., Norskov/ Catal. Lett (2011) 141:370-373. -DOI 10.1007/s10562-010-0477-y -(actual value for E0 was 1.92 eV.) - """ +Reaction 30 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2 +and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d +E0 is Ea +""" ) - - - diff --git a/input/kinetics/families/Surface_Dissociation_vdW/training/dictionary.txt b/input/kinetics/families/Surface_Dissociation_vdW/training/dictionary.txt index e69de29bb2..e978076db6 100644 --- a/input/kinetics/families/Surface_Dissociation_vdW/training/dictionary.txt +++ b/input/kinetics/families/Surface_Dissociation_vdW/training/dictionary.txt @@ -0,0 +1,91 @@ +HCO* +1 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 X u0 p0 c0 {2,S} + +H* +1 *2 H u0 p0 c0 {2,S} +2 *4 X u0 p0 c0 {1,S} + +CH2O* +1 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *2 H u0 p0 c0 {2,S} +5 *3 X u0 p0 c0 + +Cu4 +1 *4 X u0 p0 c0 + +H2O* +1 *1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *2 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 + +OH* +1 *1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 X u0 p0 c0 {1,S} + +COOH* +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {3,S} + +HCOOH* +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *2 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *3 X u0 p0 c0 + + +HCOO* +1 *1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 X u0 p0 c0 {1,S} + +HCOOH_1* +1 *1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *2 H u0 p0 c0 {1,S} +6 *3 X u0 p0 c0 + +HCOOH_2* +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *3 X u0 p0 c0 + +OH_2* +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *4 X u0 p0 c0 {1,S} + +CH2OH* +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *3 X u0 p0 c0 {2,S} + +CH3OH* +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 \ No newline at end of file diff --git a/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py b/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py index a7f6379ef7..f6ac3e0a9e 100644 --- a/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py @@ -7,3 +7,117 @@ Put kinetic parameters for specific reactions in this file to use as a training set for generating rate rules to populate this kinetics family. """ + +# entry( +# index = 13, +# label = "COOH* + H* <=> HCOOH* + Cu4", +# degeneracy = 1, +# kinetics = SurfaceArrhenius( +# A=(6.793e13, 'm^2/(mol*s)'), +# n = 0., +# Ea=(16.8342, 'kcal/mol'), +# Tmin = (298, 'K'), +# Tmax = (2000, 'K'), +# ), +# rank = 0, +# shortDesc = u"""Default""", +# longDesc = u""" +# Reaction 13 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2 +# and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d +# """ +# ) + +entry( + index = 14, + label = "H2O* + Cu4 <=> OH* + H*", + degeneracy = 2, + kinetics = SurfaceArrhenius( + A=(1.436e11, 'm^2/(mol*s)'), + n = 0., + Ea=(4.84271508, 'kcal/mol'), + Tmin = (298, 'K'), + Tmax = (2000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u""" +Reaction 14 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2 +and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d +""" +) + +entry( + index = 19, + label = "HCOO* + H* <=> HCOOH_1* + Cu4", + degeneracy = 1, + kinetics = SurfaceArrhenius( + A=(1.302e14, 'm^2/(mol*s)'), + n = 0., + Ea=(20.9850987, 'kcal/mol'), + Tmin = (298, 'K'), + Tmax = (2000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u""" +Reaction 19 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2 +and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d +""" +) + +# entry( +# index = 30, +# label = "HCO* + H* <=> CH2O* + Cu4", +# degeneracy = 1, +# kinetics = SurfaceArrhenius( +# A=(5.685e12, 'm^2/(mol*s)'), +# n = 0., +# Ea=(10.8384576, 'kcal/mol'), +# Tmin = (298, 'K'), +# Tmax = (2000, 'K'), +# ), +# rank = 0, +# shortDesc = u"""Default""", +# longDesc = u""" +# Reaction 30 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2 +# and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d +# """ +# ) + +# entry( +# index = 33, +# label = "CH2OH* + H* <=> CH3OH* + Cu4", +# degeneracy = 1, +# kinetics = SurfaceArrhenius( +# A=(5.242e12, 'm^2/(mol*s)'), +# n = 0., +# Ea=(37.5886933, 'kcal/mol'), +# Tmin = (298, 'K'), +# Tmax = (2000, 'K'), +# ), +# rank = 0, +# shortDesc = u"""Default""", +# longDesc = u""" +# Reaction 33 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2 +# and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d +# """ +# ) + +entry( + index = 34, + label = "HCOOH_2* + Cu4 <=> HCO* + OH_2*", + degeneracy = 1, + kinetics = SurfaceArrhenius( + A=(5.242e12, 'm^2/(mol*s)'), + n = 0., + Ea=(37.5886933, 'kcal/mol'), + Tmin = (298, 'K'), + Tmax = (2000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u""" +Reaction 34 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2 +and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d +""" +) \ No newline at end of file diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index aefb4fd145..cf20e714a6 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -83,12 +83,12 @@ 'Surface_Abstraction', 'Surface_EleyRideal_Addition_Multiple_Bond', 'Surface_Migration', + 'Surface_Dissociation_vdW', } # Surface chemistry families that are under development and not yet working well. surface_development = { 'Surface_Adsorption_Double', - 'Surface_Dissociation_vdW', 'Surface_Adsorption_Bidentate', 'Surface_Bidentate_Dissociation' # 'Surface_Recombination' #DEPRECATED. USE Surface_Dissociation INSTEAD From e70a92852236ec6bed6fa0958293a44c20270f01 Mon Sep 17 00:00:00 2001 From: Emily Mazeau Date: Fri, 6 Dec 2019 15:42:15 -0500 Subject: [PATCH 17/28] Adding in Surface Dissociation Double vdW family This is for a vdW bonded species that is double bonded to dissociate and each become double bonded to the surface. This is from Mechanism of Methanol Synthesis on Cu through CO2 and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d --- .../Surface_Dissociation_Double_vdW.png | Bin 0 -> 10270 bytes .../Surface_Dissociation_Double_vdW/groups.py | 117 ++++ .../Surface_Dissociation_Double_vdW/rules.py | 25 + .../template.cdx | Bin 0 -> 3632 bytes .../template.eps | 634 ++++++++++++++++++ .../training/dictionary.txt | 32 + .../training/reactions.py | 47 ++ input/kinetics/families/recommended.py | 1 + 8 files changed, 856 insertions(+) create mode 100644 families/images/Surface_Dissociation_Double_vdW.png create mode 100644 input/kinetics/families/Surface_Dissociation_Double_vdW/groups.py create mode 100644 input/kinetics/families/Surface_Dissociation_Double_vdW/rules.py create mode 100644 input/kinetics/families/Surface_Dissociation_Double_vdW/template.cdx create mode 100644 input/kinetics/families/Surface_Dissociation_Double_vdW/template.eps create mode 100644 input/kinetics/families/Surface_Dissociation_Double_vdW/training/dictionary.txt create mode 100644 input/kinetics/families/Surface_Dissociation_Double_vdW/training/reactions.py diff --git a/families/images/Surface_Dissociation_Double_vdW.png b/families/images/Surface_Dissociation_Double_vdW.png new file mode 100644 index 0000000000000000000000000000000000000000..beef9de4cbb6df3c61dbe2b594a4ed2bdb512d65 GIT binary patch literal 10270 zcmd6NcT`i^+V??0R2WeiKph0j1w}xl2mvBR#e!l%>4YFsR6?&oNKnR$2*M}=gH*@C zGLXD7$87sAtd>BX!pK<+;@Fzed~MId)9(vpR@OVp8eF{^PEIo zyK?@g?fbSv5cJc<3unzCNJJHUZ{E2D{BNkYEe9XMZpLQDkkCIf)khPNV7$fY()qLe zm1~>zLJzpJ&HI9l9|Q@hto->s9s~P8qW%}nOhkvow}@#;xt@y3fgr`9i)W2*27jIC zt+G92mn7;qkJd}w22XNCKHQR4d{)wZKFfET@3!Y=ee^w+$(($xe4X z#n|=3dii?h_TYZ!OVKxtZ`h`Avx`h|MO}J;*4mXh7>5s9A3#uMuCS`m#?W@F?WTAkm~;eLW`g0c4#G-H#vIy zNf!H}mbm&2V}veS(TMIG26v0LRZ}rD%if^@2XAEs-jM6>xQoN`E!^e!8>iq{-Fy1Z z$xZ*7>0WU;xo?)SGBUJNP5%3af>naIaV2Y-;COlY+vQdKFR#rMcYTnJE5kUfFRmVA zsNC5rM1K4BL(y^Xgqp^jV5)RovuRN6t7-**FI`9W(!Qb2PR>H>kWL(p_=Gq%tgtC5 zCH5v}6@G`Fn1{2sMkwq+nd1}&P#FU#CZ{+etTghI%})_$S;b@^pnc2 zn<6`MPNW!M$|JG7TaOL3tgNOZ5A%OpJ(6sO^+Iz%B5^L!Uaj$?X4iQLif!>FeIb$d zFqww)FnP7m2Gvm4A(s0g>4~1t5!Tg?bjlE*`QLk3BTMvw*|A_o-d&5Ei~I{ z;?~-drDf0K$~>~anGOGvovGL0mwmy%#xPix>kK-E&-J z3LRTUF`Ll7dL}B|j#`$VcP8sa@pn(l98`+8GkHKIEyJsh;#u5XXkhl1tgyJi)%(su zT75RO+d7W_h!j@E@?z{19qEb~wHKe~Fn?~n=_>YA+~Mu=8P*)5ba&Ge9@6LO;2$p7rC$x{Qv9HEJn~ zg_VD9n+b6$3~zbEcwch-i{(2ftP}r+^xvPjt*2oEm;dbB`VajqZGCAhA>KWS{;0pQ zDs69Nki!>`2L*nb$GfEcZjyVTb5RO4=>-}*RVMIB0=vq!C@1W8n;!hvhsMGO^F6+gxwx2 z`=E{(+L9m4EI*Nsjfpf=g9n?C7d9uh97*T5@6GE8lUN!mnA}bzcKv93y7;IIg?^?G zWtgrKmyywuC^`Q2qtA{Nv7?T6Av7J6)2hw!x#^|~pX`sI!=BPl$u{WCkdz;6f@CAj z#Nvk0{qIxxMK*A?<@t&igC|&LIeot8akZM^o#NI8hHm6>&-rZZOcQbVIXhBAHjuj< zcggP3Km8IUIpUTepktP0mV6mg9lNTg=&TO$-&SEjS)P5{$e22NjyBOVR5hwFy%Zh<&DJ{?gz8h`U+QKxkM;CT>VyYZ(jSS6*)~LB zS%%s!7ej@}Z-%M3mPyHyqApuTe$nnsz2*p!pWgMjsHmZ+H#R*`v=m&)r9gT_eO4y zFqHcG6O|yk@37bNgcerlG_J!xl+U0Bry>yHEKU%-?_jG~RhXJfJnJK{@{%e(>TPcT z?+bNvRW91ZLT^5OibKQ;=Rne7f6t2*O~~}Wd5Kf&@?cuS)`GOSWnWL-BExFg9UrH) zIkBWQBrNP0j*uian`6iCCL}0A)niePw=Bz1mX*z{2Fi$kDF(yURfBsorikY03k&Mk z?}#~J{zge3`NlbB5ptB_AY*K?bX4+NOBBDh);D^*@lRFVD*G|@_=T4K!-Y1>%lY!6 z>jCjRS+yo5K{=(*_T*&oM`z^skQ=m*Xxfq{R9(_&f3Yy!CjI=$h~G(XIINGGMO9O* ztoKhw$we<5G57HLt?@ft@tSOk_?2_lG~$O1F)IDa*nGFC0=7ZxQ0BzKnJt>k$x=)u z?FqfC#ix?;oV=m{Bbh|12oiZ4g^&Ioa$$=y1!po}x;@P%Z!?t1Kcx0t_nB4(mN*=+ zyo@5+FOL81k97zh$Q;g3@~kS4*>;unQ&kx$P96D{==g)hx_k4-_rG1T8W&B{AAEvi zURDigbGg4gsBJ$ghc)P*a6md#@*_Qh;;NQIt@aDTQTDnEHo6Ltb1rD@t1lfe)Q?Cj z4en#1%K^T6dq_En&UPGeFpwkIA72az(UAW;;I~--LSVZL=Hmy%FPyxTGifJx4W0E; z`lD>pa97{n@@C6!c8xJj>Lr_pMK=obFbhNp5?hIIdNmAxb*YIQS-K!?-xzy~uDmIc zaZGaJe(zSukvg-iAm;C4oJS^8q-5Qdy@`xXu8~Q(lppse_~ld8QmX9VLu)ho6YizH zah)n)aK}VRx~uWCV0ggMQp2?4efaSGu7I@S<7 zi1A046dWbl=g?ujUJTz%{b&-~z%FU?$~L`?u}HJ+H_CG-=1d)Qpn)&W(NnGm@sW|u z(K+rS=~8mHm!}W&ifoj^wDobZfAwa_{B@@!q5L@t)-!kbe7Hu0CA;B{Lt`Sque`!! z%Wrw^9e0;sb&~)NxUWQ$rT14R`QF1WuFx7tJtsWdT+s&YA-N(x$X8$wMM$?hKFD~08Yxo^*VWq*5_w;j{A$l)@N?CZF z81W`0Rffm4!f_1MekP1Z4M$b`?~{x|DfC!&AD77K70okM8dlv&^ir?MwjeuSq0Okx zk7@Bv_y?t~o;|Y5GWngyt8%sDY6~>9n%!UYC1)CAb~#j~<~kIvZR4%%dwB2TW>yYd z%`|1CSR+njU;U7qoC~$!xvPAu7@wEjRhuTW-FE)w<(-Q0zvnsEmyJ9iFthKXpD>2EQ7Djv^(u>?ov$!PLgzXy#-NU;m`jVA!9z>uP!Flc@SvJN7s(SngjD zb3nis!v zBbhfH@5)Q!R>EKRNcj|P!Q8d*Own!`g7c$Z`JHbkW_;0WrJrR~^>_b$#cw*cn!CDx zBAS{=NT_cIgi@buy?i`f2E%bM#kPuxsG_ZKMU@pkYe;@x?O_tY_{R$$UN3BG?6jbA zwn5bxlPO<~sA`u5`Xj7A_hFuxjfNBqu@=<^dI(mEPY%4PR)DI})&UNSz!q1G1isy7 z)4!&LPuSc0R{#&4t>IAs*|?9TP@-v&_p&T~MU3EI+xdry=Wl7-ak<&qN1yT+zs#j? zk}qmpvF58j#^m(uqOO{O1tuuR9?wm+&GF_fl(JsTER}|oS205jb*~l)O!Z%D zMqjHTm`2F6nLc_??XvtU44KUSxd1B1r>CpP!9m7*=!;2aK83{Y$9Ap*l`og^{NW`D z2%_KR(;sbUsO=03O}!66M)Dw19$l}jjU;e(*O1iq9YFtWT=c7ry84t>3XaF?1l);l ziHk!pl^}>iXhaW!YIU4her>%N4|jOKejv|V+`(52t_b94c#jJ(T$!PoN>PK-vD5-{ zQze&P{V_B34KvZCv(;vEQ-P2kE3wwK7hlYOKXL^=F zP`O$wWu`o5BGg+unpH3zTuciKdupen!|Zq0dpfZrGBV`UMu)-rH)C>SWamQJhc6R> ztm&`Pe=igPB;S`LL=K?4y}iot{ujsp-lQRzn%U1A-^FjS(!D4!;4ITr=+CF zmh}mqhM&3KzSn*QbJArRYP5Oejchf zi2)ktE$$L(w!Pg<1K&ru0v2K;*Vxa?AAXWRp=2||?*B5>aU+J$3lcsKYMAN4gAHUd zK0^jfHu`0)<1`SV7{90R^Y9xy-YGORM&0h28^oGcZzvaVXcV+&8{s$;7cv{}iOWWn zycf4LfY<$ALl$>3I9309f`)+j{M9vgTKqEyRif5yyUa6akT*Q!os9dW8IH!v1GcHT zTft0kz4bjMqMH)C^+K%@RCN*_G>JP3b`xqAcNXmazzj?cZ`o$+EB$RVflBSXjoG<^ zFsezH-y)bb1t=haJ-3MmD2dFH^1y9m6xWb{XQ z4wfDva2!}_N=j!x^WGlAGHtjzI#X}%- zJ`fFh8PEtyx>)mZve0Fgr(jFP)t;dDY=M)l18j3!5r3JohrfU=>x;*HC}~vR^!r{y z>SbXypo>iYs(=R`n;0EYe)Cf#f(aripk7)3C`LwRntjLNait;1CBLp2F6^9@6d%^sShUf624a2tG0Z|_q zG^aAcvUSHBv5(%FG zNuJ8;6ane&D+N99o*l=xuH<6*)Hyk!y5%6?eujX0c&`8yj-JFFhoDw7hj+Ulkjt-) zj3_qHXnWL-m-bzS`U=Y~$p}GT8d!cYWu;RJ^dS$1V#%a>%7p9v?UvAN+N$r&UK2i! zbN~&?*X_QLW<-+iU*VvCTaC7v%$Z|Xe{)T%a@CY-5o#sNBbY1a&MUG0)F_fR4Qt3n z4wZq9;$&%opur8wd2`_0nN&h45RT^F>KHrSD~i{n4l5&E#b#WUeOFe06~vg?7nZ;y z$3M=XT^v5KKuV63k@3;roYa!|oz1P}WbmV=tN3M%Q!CoK61U1|>Z`4eJl_6djqv1i zueUl8MNSl+c112zvGt3&SXIN7a2igLBz#w?`)Fhr{kK-yUjrh5=FV?^&y$iqBn$=1 zW)x~gBy~T5^DC4kBuX-RCs+K-+Z5>PFx!};w`u|&hr)GJ>T$BH)6^XQZgF7bULfKK zu*~?mbmsmap?Jo`CMa)wf>m{<@iclGeVa<*x2%iDd->buHa5JW@gEI?Cn`ChnHqae z-Sts3qIj|L!($0YP4AWVc<9;C%3=nE8Jo0vx;!2B15^x!qTbgl2nl6ndonU^FOQ3U zND0(l5rg$wF3QvdF>`y8ZtS`1$umEWdAcdj$QGKQQ^@2TRI(5SpK%17ndEE`=c8f6 z4TDs&z zEI0*&u{cT16`Z2g)utPiDJ#m3O%m9tn@P49aOV!+`e!+g@1Fyw#voSn4$NvLBAgaH z2j)VA0BzD2RuDSp4w* zGKX2e2YK5QcC4sw<<9@tHx4U^<{*F_N;*2(%##^Z;NJj}aaN8cAa7*2)z^87%s?ntfDnLN9NI|U!6g5$ErD)@_zY0zMVIOsGJb^4W^8~F;MLN{V#U@W z1=yS*Air`*0bI2y868$=U@xDbwM<-AL{x$3DZYha7s+J6^Rp*-Hv||5J7-s>z zLz(`-r~p-3xF>kQGITriREETsqOK*-n063?+N2oAI5+PBM1cb!@(~A zdX;&2->oY?K6_RvqNc?xlncOoADCfO1@_yb;>QyQQLF&(dtnW9wj#j1dXrG@?BA>N zbWD{L=p>t{qa>6R{`4*g>ar+3aHlaAEKkf#qliY>x`$yVLvjJN+t1{M!7CzI25FHK z6eIl{kb#LBV(Q*Gfwy4U)>gV&xLWp~=BACxqXohqeZZ@%vjEq2=_l#Cz^fPb0|D#6 zd~^%(pB1E3yC1;Afn{l5Z=y*h+UzwnQ;aaiMb!B3TOf;-8kD8U(wbfKd(U8?{4ZZ` z_aP&#q=xjfb=mT1ZB;0ZzF(E$m?T!tsYr0u!H zv8)&3*7rbKgiy+Mw%>n+9Vs80_AHK<97RF%NSRC_nFnNK(#GqF`x$IE$>}u)B#zlTG13;_PGFEV@V`@$*NbD zqMFTmdEMrJRU9e9?Dy4Y5OwywcNXNHTPl{}Jt#Ru)2)$qFIqQB4hJHO_r9F$@`@e3 zx!GH73r;J>gC4rl;@N)vILOkwDPc9>SM- zd*pWt0*0(PuE5J5dwugj`F3T&H%C)Z_4-@O=0(FNZJD*#_xxD#!qDm%K@Vpgo(+ekjZPftzF%3ENYw&IRe8WIp-JEx!F3PIzBsT z?al*@i2;}@ah%t@)T_<#Qje1cw?-pa_EzlAo&UUbAMNOB(nux`Gj$}&%gTB^4dshf zKY`3I>;<1(O4tO2Pkt8;vQqu!Yb&27$Jdk`7lf{0c2i^dAh+ zeQ{F|WGC3K_A+)k7fLeFvl#uaLXbaj3Jxb_sSy8104&3Qv`aYBQ=!r&|2O=fb_$AzY-G`zkN{@`|J1fo1xi$bPjME z-@2JQ#B%C5=eYW!OlT^iw}>Vj&f=5`s}0;MY_vD3(h3f zZ5n!FaU8ycn*zUVAPo@&R;p_rZI$=*TsD(4mDl4Nno!T_1)ZY|vtnRWsj+Z=|7=qu z8-7m4RS+Oz1p%U!HkKx_-PZRz(Zi&z%QQ5_a`5$al#T=_um=d8OWHM9boaR1%o8$? zKoFdu*4q9&%~K9%0fVZQU@ZX&=AgI^toTJX*WC1OWkf;Ny!V$D-tzKZBocH2GE(2U zy#Kmff|Ba%y0<*6fSH_}oT30`Mz1J&sjB!^PWOq}N4pj-8VxL!G6a30@LCY<;#yw2 zpN!iA!7y)2@PGWFaO6&k<+o_uN7|-D+eaY%*sw9ZqC#Uoju~9|BnDtDG>{sKlH*$L z5rM*o0z(7=BlUL=yC}6-VDW@wU{^l^>=i|f@Y0vpu8n*wR`C@JAOLiw-s#$mA8WMu zv=RtHaUBj;?Ru$Kf7mgm7Ur3ACoB8rq0roVfV;exOrw;Kh(;7AN_!MMGHKQMiYKH} z`X`a@9MP3h5(T<4RjfNA*MZ8$;awIt3E#z?$xJhe5AbVLi#lNQSE!{;3qH3j?a?+2 z+VU;EFg`CSNqxR}SOA7Ydt6zgqnEARSFGvn@GMoZ!)1`ZV=u?5=I3` zM?3E3XVur%auymTAfT5K3cZd`&F!R>mPM1$=&>amAfRfJ3UNE~6v!!Dw7(KHAT{NI?>C~PsAUAV?9hdr4GLG3s`Z<9HG{7{imV+Jz zCxf>r(T-WS(!Ca_Pr#yBq>}nBdGRd~@`jfEL9iGJ;Wr%=53i0yneNkv=?B4#wjy)W zZcjM`gFe!pQoNforw@W#I5!`!u?P66FF+aK=NKPQO_n0jjbrAf;5}Y0AYfofqTnuF z0fOWbzI^^h&D{fjeL^HGj!GqY(2zRFpK07c`0FM`+& z1yV|z03Oxd6>UW<+HcLUmC6yj*4M9w%m=cN&3OBE56xifCuO-K@mv(Pw|rc12bY0Efy6y#oenpBz(fg$_Av5SZm8Xd!1)Xqe2z<+3|^q z87YuOjrjh(pPkYISh3mJivt7G`6*l=?t${u26*Yu0v*NaK4sN}uhv)GLO?74WIAw()LbGzMc>`a9rY^^(;$z7$*Mls%;)bpMm3ND5(h#=og* zbxzr<0ND9I8J`IZQ%YaY*#m{R82}X5F4DQS=jqB>FF2e2}&H7}8XS1#9Ult81t$YigUAO0Vpmf<-7 literal 0 HcmV?d00001 diff --git a/input/kinetics/families/Surface_Dissociation_Double_vdW/groups.py b/input/kinetics/families/Surface_Dissociation_Double_vdW/groups.py new file mode 100644 index 0000000000..b61a266743 --- /dev/null +++ b/input/kinetics/families/Surface_Dissociation_Double_vdW/groups.py @@ -0,0 +1,117 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Dissociation_Double_vdW/groups" +shortDesc = u"" +longDesc = u""" +A vdW double bonded species dissociatively adsorbing to the surface with double +bonds. + +*2=*3 *2 *3 + : + ----> || + || +~*1~ ~*4~ ~*1~ ~*4~ + +The rate, which should be in mol/m2/s, +will be given by k * (mol/m2) * (mol/m2) +so k should be in (m2/mol/s). + +""" + +template(reactants=["AdsorbateVdW","VacantSite"], products=["Adsorbate1","Adsorbate2"], ownReverse=False) + +reverse = "Surface_Association_Double_vdW" + +reactantNum=2 +productNum=2 + +recipe(actions=[ + ['FORM_BOND', '*1', 1, '*2'], + ['CHANGE_BOND', '*1', 1, '*2'], + ['CHANGE_BOND', '*2', -1, '*3'], + ['BREAK_BOND', '*2', 1, '*3'], + ['FORM_BOND', '*3', 1, '*4'], + ['CHANGE_BOND', '*3', 1, '*4'], +]) + +entry( + index = 1, + label = "AdsorbateVdW", + group = +""" +1 *1 Xv ux px cx +2 *2 R!H ux px cx {3,D} +3 *3 R!H ux px cx {2,D} +""", + kinetics = None, +) + +entry( + index = 2, + label = "VacantSite", + group = +""" +1 *4 Xv u0 p0 c0 +""", + kinetics = None, +) + +entry( + index = 3, + label = "C=C", + group = +""" +1 *1 Xv ux px cx +2 *2 C ux px cx {3,D} +3 *3 C ux px cx {2,D} +""", + kinetics = None, +) + +entry( + index = 4, + label = "C=O", + group = +""" +1 *1 Xv ux px cx +2 *2 C ux px cx {3,D} +3 *3 O ux px cx {2,D} +""", + kinetics = None, +) + +entry( + index = 5, + label = "O=C=O", + group = +""" +1 O u0 p2 c0 {3,D} +2 *3 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 *1 Xv u0 p0 c0 +""", + kinetics = None, +) + +tree( +""" +L1: AdsorbateVdW + L2: C=C + L2: C=O + L3: O=C=O +L1: VacantSite +""" +) + +forbidden( + label = "O=C", + group = +""" +1 *1 Xv ux px cx +2 *2 O ux px cx {3,D} +3 *3 C ux px cx {2,D} +""", + shortDesc = u"""""", + longDesc =u""" +Any O=C should not match *2 and *3 respectively because of duplicate reactions +""", +) diff --git a/input/kinetics/families/Surface_Dissociation_Double_vdW/rules.py b/input/kinetics/families/Surface_Dissociation_Double_vdW/rules.py new file mode 100644 index 0000000000..90cae9c36c --- /dev/null +++ b/input/kinetics/families/Surface_Dissociation_Double_vdW/rules.py @@ -0,0 +1,25 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Dissociation_Double_vdW/rules" +shortDesc = u"" +longDesc = u""" +A vdW double bonded species dissociatively adsorbing to the surface with double +bonds. +""" + +entry( + index = 1, + label = "AdsorbateVdW;VacantSite", + kinetics = SurfaceArrheniusBEP( + A = (1.0e13, 'm^2/(mol*s)'), + n = 0, + alpha = 0.44, + E0 = (0, 'kcal/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""Made up""" +) diff --git a/input/kinetics/families/Surface_Dissociation_Double_vdW/template.cdx b/input/kinetics/families/Surface_Dissociation_Double_vdW/template.cdx new file mode 100644 index 0000000000000000000000000000000000000000..66d0fa19751e0660b33e776224a34040e671699a GIT binary patch literal 3632 zcmcInYiv|S6h3qB-QBy7J_v{)6{ohPPf8!uk`*6N(2CR`G=NEyb|07R*4w?!?k#OG z!5hFxj7AfTCO$~~(I5IlL{SmtEecHyKM8~cevn9vA(dbdFsbL9eY91miK)}@2X^IK-M?c*4Nh6*4H)ZkdG6#(c5Q+ zY@;?39n_RUDEoYqF#dQ6K0CZq^j$n4gjXjm+!W%S%L=MUnrnc4+?m= z7vSbz0~hxTK|?Krpz>%CN)VJQfCMTCUL}z#A`K*~Mp99O#J8AawIoyYLeyV6a&Gu7AB&DC@pj=cUQStAJ=7JT;c*qbH zICMdKyw^y9K1gc;TJaB?az}Y${QCGc)vG+O#$1ck+vtTUvxE+!_(NL+@uIwdc;qIU z0`tXNJnYH|r>;Qp0Y9n!(mw|&B?}@myY%`4k1 z(}>`Tq}*i0W8HR89`t)~W$%)0LHUh;E^RW6UL#?nwiStxIh2ay=0pBjIJ44awrEy*~!%9QPxtwDKss&HM>K%GbY6vf=ijg}ddM_KlCJRDBR z)d?dR8w$!}e#~50YvH*;dED>DLEHMEJmD`uuGL5+hsslOZD=4UPx9_oBVO+T>REu`v4UW4KdL3x_Reb1r~&#;F_nEC^hSiS&;!Am3% zaG~0Yl1kx((9?7gC)!zz%mQUD=XWX0%k=XRNFipvfC8q9a}_1DbD*V1-0Ub6m)$9G z^WtN|hgtI=c$`kuJR39!XHKXYPT;!bg8PfJcwG^Ik8~**$mDT?Ea% zX9?3Lq$)hZG`+tL`4`oCq_?3FX^rqG0mz-NgY#tknsYCUTj$?o`64zR?U)JU>A|6c z$@t^X4Nd_;#?vv=8?WVz*Pxz_*POBpY%*);TpD&I!filp?G%!bZS_j*w;IVI88NMt zA#F>B5|-UrnGP4AtTNIuF}5(I3j z^Eh&3UN#1$OCus1gF4Wh*|ZXU{AsXL7zcOq8D;EaDmpWeU~`Hi{J2jBL9*XFUd~Bx($*=4fBJ}Fm$N?K%)ll;4d=bbzH2(QiTSMWC^hJqd%+$N zbT51edqmK^@IfQPb~zLmief!Sk$g{4WMeRj3iv31`jk*o;L}ZY#xm6+1uuv_&>_Os z4pG@3<0@JVn)6$xTKu`YOYAuoVY$qCc?NY~)~)?ApXH0$7c-RDuk}Rv;K?9J)-#G9 z-v5%==@3$4rwe{Iu{CFD1~$D@hqk9-FJag-_)baJCmce0r-;w`j$qR<(`Vj4-zk^V zo(W+Chmd?vA!K9j6+*Z3F1`O4BJ)yGjO{zY;WQuWX5PHiFUIzt;Y+>%%jYs&n)|eU zCi^mn?6{Sn7XVAX?6Xp-c-S=L7A*P`Pd2@`c#tQLDEd47|4B7~+o{huyQ(}X_PSnS zpH#(S%vY87i@l!LId5wI9{_ny1OenbQKTZE13mNf9i$*n6^c_lpaFgRO|-uNMXr28 literal 0 HcmV?d00001 diff --git a/input/kinetics/families/Surface_Dissociation_Double_vdW/template.eps b/input/kinetics/families/Surface_Dissociation_Double_vdW/template.eps new file mode 100644 index 0000000000..daec5264cb --- /dev/null +++ b/input/kinetics/families/Surface_Dissociation_Double_vdW/template.eps @@ -0,0 +1,634 @@ +%!PS-Adobe-2.0 EPSF-1.2 +%%Creator: ChemDraw 17.1.0.105 +%%Title: template.eps +%%CreationDate: 12/6/2019 11:29 AM +%%DocumentSuppliedProcSets: chemdict30 24 13 +%%DocumentFonts: Helvetica Helvetica Times-Roman +%%BoundingBox: 121 341 439 390 +%%DocumentProcessColors: Cyan Magenta Yellow Black +%%EndComments +%%BeginProcSet: chemdict30 24 13 +% ChemDraw Laser Prep +% © 1985-2018 PerkinElmer Informatics, Inc. All rights reserved. +userdict/chemdict30 210 dict put +chemdict30 begin/version 24 def/sv 13 def +/b{bind def}bind def/L{load def}b/R{null def}b/d/def L/a/add L/al/aload L +/as/astore L/at/atan L/cp/closepath L/cv/curveto L/cw/currentlinewidth L +/cpt/currentpoint L/dv/div L/D/dup L/e/exch L/F/false L/f/fill L/fa/forall L +/g/get L/gi/getinterval L/gr/grestore L/gs/gsave L/ie/ifelse L/ix/index L +/l/lineto L/mt/matrix L/M/moveto L/m/mul L/n/neg L/np/newpath L/pb/pathbbox L +/P/pop L/r/roll L/rl/rlineto L/rm/rmoveto L/ro/rotate L/rp/repeat L +/ru/round L/sc/scale L/sl/setlinewidth L/sm/setmatrix L/st/stroke L +/sp/strokepath L/sq/sqrt L/s/sub L/T/true L/tr/transform L/xl/translate L +/xc/exec L/A R/N R/St R/X R/Y R/aL R/bL R/bS R/bd R/bs R/cX R/cY R/ch R/co R +/fB R/fI R/fS R/fZ R/fl R/ft R/iX R/iY R/idx R/lh R/llx R/lly R/lp R/nH R +/nSq R/newdict R/ps R/rad R/rev R/sL R/sba R/sbl R/sbs R/sn R/spa R/tB R +/typ R/urx R/ury R/w R/wF R/xX R/xY R/rBg R/gBg R/bBg R/gry R/rDst R/gDst R +/bDst R/cpd R/Aeq R/Ath R/Aos R/Ach R/ed R/sf 20 d/cW 20 d/lW 20 d/bW 75 d +/wF 1.5 d/aF 11.875 d/aR 0.263 d/aA 50 d/hS 54 d/pA 32 d/sh F d/S{sf m}b +/dL{[hS] 0 setdash}b/o{1 ix}b/rot{3 -1 r}b/x{e d}b/CMT mt d/TM mt d +/SM{CMT sm}b/XY{X D m Y D m a sq}b/s1 1 string d/fp{T charpath flattenpath}b +/p{tr ru 0.25 a e ru 0.25 a e itransform}b/Wd{65536. dv}b +/C{Wd rot Wd rot Wd rot setrgbcolor}b +/setcmykcolor where{P/sk/setcmykcolor L}{/sk{4 1 r 3{3 ix a D 0 lt{P 0}if D 1\ + gt{P 1}if 1 e s 3 1 r}rp setrgbcolor P}b}ie/sg{D currenthsbcolor P rot seths\ +bcolor currenthsbcolor e P e P o s D m .001 gt{setgray}{P}ie}b +/sBg{65535 dv/bBg x 65535 dv/gBg x 65535 dv/rBg +x}b +/sRmp{currentrgbcolor bBg e s/bDst x gBg e s/gDst x rBg e s/rDst x}b +/dD{np 2 1 r 4 2 r xl 2 dv D sc -1 0 M 0 -1 l 1 0 l 0 1 l cp SM 0 ne{f}{lW 0.\ +8 m sl st}ie}b +/dM{gs np 3 1 r xl D sc 0 4 M 0 -8 rl 3.5 2 rm -7 4 rl 0 -4 rm 7 4 rl SM st g\ +r}b/dQ{gs np 0 360 arc 0.5 sg f gr}b +/dR{lW 0.8 m sl 2 ix s/Y x 2 ix s/X x xl Rr SM st}b +/dT{fp pb 3 1 r s 3 2 r s 2 1 r rm f}b/N 0 d/db{array/bs x/N 0 d}b +/B{bs N rot put/N N 1 a d}b +/SpA{gs np o o xl rot s e rot s o 0 ne o 0 ne or{at ro}{P P}ie +aR aL m n D aL a 0 M 0 o n aA n aA arc cp f gr}b +/SpH{gs np o o xl rot s e rot s o 0 ne o 0 ne or{at ro}{P P}ie +0 cw 2 dv xl +aR aL m n D aL a 0 M 0 o n aA n 0 arc cp f gr}b/Sp{/St x 0.316/aR x gs +aF lW m 0.8 m St 4 and 0 ne{bW m lW dv bW sl}if/aL x +St 8 and 0 ne{8 ix 8 ix 3 ix 3 ix SpA}if +St 16 and 0 ne{2 ix 6 m 1 a D ix e D ix e D ix e D ix e P SpA}if +St 32 and 0 ne{8 ix 8 ix 3 ix 3 ix SpH}if +St 64 and 0 ne{2 ix 6 m 1 a D ix e D ix e D ix e D ix e P SpH}if +St 2 and 0 ne{St 4 and 0 ne{[hS bW m lW dv] 0 setdash}{dL}ie}if +np M{cv}rp St 128 and 0 ne{f}{st}ie gr}b/Ha{gs np 3 1 r +xl D sc -.7 1.4 M 0.7 1.4 l -.7 2.4 M 0.7 2.4 l SM st gr}b +/OP{3 ix 3 ix xl 3 -1 r s 3 1 r +e s o o at ro D m e D m a sq}b +/OB{/bS x OP D bS dv D lW 2 m lt{P lW 2 m}if/bd x}b +/DA{np 0 0 M aL 0 aR aL m 180 aA s 180 aA a arc cp f}b +/OA{np 0 cw -2 dv M aL 0 aR aL m 180 aA s +180 arc 0 cw -2 dv rl cp f}b +/Ast{SM cw 0.8 m sl st}b/SA{aF m lW m/aL x 0.263/aR x aL 1 aR s m np 0 M + rad 0 l gs Ast gr}b +/CA{aF lW m 0.8 m/aL x 0.316/aR x aL 1 aR s m 2 dv rad D m o D m s D 0 le{P +P P}{sq at 2 +m np rad 0 rad 180 6 -1 r s 180 6 -1 r s arc gs Ast gr cpt +e at ro}ie}b/AA{np rad 0 rad 180 180 6 -1 r a arc gs SM st gr}b +/RA{lW m/w x np rad w M w .7 dv w l rad w n M w .7 dv w n l w + .35 dv w 2 m M 0 0 +l w .35 dv w -2 m l st}b +/HA{lW m/w x np 0 0 M w 2 m D l w 2 m w l rad w l rad w n l w 2 m +w n l w 2 m D n l cp st}b +/Ar1{gs 5 1 r OP/rad x{{2.25 SA DA}{1.5 SA DA}{1 SA DA}{lW 4 m sl 4.5 SA DA} +{lW 4 m sl 3 SA DA}{lW 4 m sl 2 SA +DA}{270 CA DA}{180 CA DA}{120 CA DA}{90 CA DA}{2.5 RA}{2.5 +HA}{1 -1 sc 270 CA DA}{1 -1 sc 180 CA DA}{1 -1 sc 120 CA DA}{1 -1 sc 90 CA +DA}{5 RA}{5 HA}{dL 2.25 SA DA}{dL 1.5 SA DA}{dL 1 SA DA}{2.25 SA OA}{1.5 SA +OA}{1 SA OA}{1 -1 sc 2.25 SA OA}{1 -1 sc 1.5 SA OA} +{1 -1 sc 1 SA OA}{270 CA OA}{180 CA OA}{120 CA OA}{90 CA OA}{1 -1 sc 270 CA +OA}{1 -1 sc 180 CA OA}{1 -1 sc 120 CA OA}{1 -1 sc 90 CA OA}{1 -1 sc 270 +AA}{1 -1 sc 180 AA}{1 -1 sc 120 AA}{1 -1 sc 90 AA}}e g xc +gr}b/ac{arcto 4{P}rp}b/rO{4 cw m}b/Cr{0 0 1 0 360 arc}b/Ac{XY D sc Cr SM}b +/OrA{Y X at ro XY D rev{neg}if sc}b/Ov{OrA 1 0.4 sc Cr SM}b +/Asc{OrA 1 27 dv D sc}b/LB{9 -6 M +21 -10 27 -8 27 0 cv +27 8 21 10 9 6 cv +-3 2 -3 -2 9 -6 cv +cp}b/DLB{0 0 M +0 0 -9.51 9.65 -9.51 18.02 cv +-9.51 23.22 -6.75 27 0 27 cv +6.75 27 9.51 23.22 9.51 18.02 cv +9.51 9.65 0 0 0 0 cv +cp}b/ZLB{LB}b +/dt{gs np M SM cpt np rot 4.5 dv 0 360 arc f gr}b +/whf{gs 1 setgray f gr SM st}b/blf{gs f gr SM st}b/Rr{0 rO M +0 Y X Y rO ac +X Y X 0 rO ac +X 0 0 0 rO ac +0 0 0 Y rO ac +cp}b/Rc{0 0 M +0 Y l +X Y l +X 0 l +cp +}b/grf{gs 0.5 sg f gr SM st}b/gG{D 32 dv D m 1 e s/gry x +currentrgbcolor bDst gry m a 3 1 r gDst gry m a 3 1 r rDst gry m a 3 1 r +setrgbcolor}b/gS{dtransform CMT idtransform +m D 0 lt{n}if sq n D +CMT dtransform idtransform +e 2 m e +xl +7 m 32 a 256 dv D sc}b/gLB{sh{sRmp +32 -0.5 0.5{gs +gG +13.5 0 xl +D 32 s 64 dv 13.5 m D 7 m 24 dv +gS +-13.5 0 xl +LB f +gr}for +LB SM st}{LB grf}ie}b/gOv{sh{sRmp +32 -0.5 0.5{gs +gG +D 32 s 64 dv 0.65 m D +gS +Cr f +gr}for +Cr SM st}{Cr grf}ie}b/gAc{sh{sRmp +32 -0.5 0.5{gs +gG +D 32 s 64 dv D +gS +Cr f +gr}for +Cr SM st}{Cr grf}ie}b +/gDLB{sh{sRmp +32 -0.5 0.5{gs +gG +0 13.5 xl +D 32 s 64 dv 13.5 m D 7 m 24 dv e +gS +0 -13.5 xl +DLB f +gr}for +DLB SM st}{DLB grf}ie}b/gRr{sh{sRmp +32 -0.5 0.5{gs +gG +X 2 dv Y 2 dv xl +D 32 s 64 dv X Y lt{X}{Y}ie m 0.25 m D +gS +X -2 dv Y -2 dv xl +Rr f +gr}for +Rr SM st}{Rr grf}ie}b/gRc{sh{sRmp +32 -0.5 0.5{gs +gG +X 2 dv Y 2 dv xl +D 32 s 64 dv X Y lt{X}{Y}ie m 0.25 m D +gS +X -2 dv Y -2 dv xl +Rc f +gr}for +Rc SM st}{Rc grf}ie}b/gZLB{gLB}b/Ath{Y X at ro XY 2 dv/rad x gs D SA DA gr + rad 2 m 0 xl 180 ro SA DA}b/Aeq{Y X at ro XY/rad x +rev{1 -1 sc}if +gs +0 lW 2 m xl +D SA OA +gr +rad 0 xl +180 ro +0 lW 2 m xl +SA OA}b/Aos{X Y M SM cpt xl XY e dv lW 1.667 m o o lt{e}if P D sc}b/Ach{5 Aos +gs/Helvetica findfont[1 0 0 -1 0 0]makefont 5.5 scalefont setfont +D stringwidth P 2 dv D 1 a/rad x +n 0 M show gr +rad 2 s -5 M +rad n -5 rad n 1 2 ac +rad n 1 rad 1 2 ac +rad 1 rad -5 2 ac +rad -5 rad n -5 2 ac +cp Ast}b/Ar{D 39 lt{Ar1} +{gs 5 1 r o o xl 3 -1 r e s 3 1 r s e +o 0 lt o 0 lt ne/rev x +D 0 lt{1 -1 sc neg}if/Y x D 0 lt{-1 1 sc neg} +if/X x np{{Y 16 div D 2 S lt{P 2 S}if/lp x +lp 0 M 0 0 l 0 Y l lp Y l +X lp s 0 M X 0 l X Y l X lp s Y l SM st}{Y 16 div D 2 S lt{P 2 S}if/lp x +lp 0 M +0 0 0 Y lp ac +0 Y 2 dv lp neg o lp ac +0 Y 2 dv 0 Y lp ac +0 Y lp Y lp ac +X lp s 0 M +X 0 X Y lp ac +X Y 2 dv X lp a o lp ac +X Y 2 dv X Y lp ac +X Y X lp s Y lp ac SM st}{Y D 2 dv Y 180 pA s 180 pA a arc st +np X Y s Y 2 dv +Y pA D neg arcn st}{Rc SM st}{X lW 2 dv a lW -2 dv M +rO D rl +X lW 2 dv a rO a Y lW 2 dv a rO a l +rO lW -2 dv a Y lW 2 dv a rO a l +lW -2 dv Y lW 2 dv a l +0 Y l X Y l X 0 l cp f +0 0 M +0 Y l +X Y l +X 0 l cp +SM st}{Rr SM st}{rO Y M rO rO xl +0 Y X Y rO ac +X Y X 0 rO ac +X 0 0 0 rO ac +rO neg D xl X Y 0 Y rO ac +cp f +Rr st}{Ac st}{OrA gAc}{Ov st}{OrA 1 .4 sc gOv}{Asc LB whf}{Asc gLB} +{Asc gs gLB gr +-1 -1 sc LB whf}{Asc gs gLB gr +-0.4 -0.4 sc LB whf}{Asc LB gs whf gr +np -0.4 -0.4 sc gLB}{Asc DLB -1 -1 sc DLB gs whf gr +np 90 ro gs gDLB gr -1 -1 sc gDLB}{Asc gs -1 -1 sc ZLB whf gr +gs 3.6 12 sc gOv gr +ZLB whf}{Asc gs -1 -1 sc gZLB gr +gs 3.6 12 sc Cr whf gr +gZLB}{0 0 M X Y l SM st}{bW sl 0 0 M X Y l SM st} +{dL 0 0 M X Y l SM st}{OrA 1 16 dv D sc +0 -1 M +0 0 1 0 1 ac +8 0 8 1 1 ac +8 0 16 0 1 ac +16 0 16 -1 1 ac +SM st}{XY D 0 0 dt X Y dt}{XY 2 dv X Y dt}{XY D X Y dt 0 0 M SM cpt xl +2 dv D sc +1 0 M -1 0 l +0 1 M 0 -1 l +Ast}{XY D X Y dt 0 0 M SM cpt xl +2 dv D sc +1 0 M -1 0 l +Ast}{4.5 Aos +1 0 M -1 0 l +0 1 M 0 -1 l +2 0 M 0 0 2 0 360 arc +Ast}{4.5 Aos +1 0 M -1 0 l +2 0 M 0 0 2 0 360 arc +Ast}{2.25 Ath}{1.5 Ath}{1 Ath}{2.25 Aeq}{1.5 Aeq}{1 Aeq}{OrA 1 16 dv D sc +0 -1 M 0 0 l 16 0 l 16 -1 l SM st}{5 Aos +1 -1 M -1 -1 l +0 2 M 0 -2 l +Ast}{5 Aos +1 -1 M -1 -1 l +1 1 M -1 1 l +0 2 M 0 -2 l +Ast}{4.5 Aos +1 0 M -1 0 l +0 1 M 0 -1 l +Ast}{4.5 Aos +1 0 M -1 0 l +Ast}{gRc}{gRr}{Rc blf}{Rr blf}{Ac blf}{Ov blf}{Asc DLB -1 -1 sc DLB gs whf gr +np 90 ro DLB -1 -1 sc DLB blf}{Asc gs -1 -1 sc ZLB blf gr +gs 3.6 12 sc Cr whf gr +ZLB blf}{Asc gs -1 -1 sc ZLB whf gr +gs 3.6 12 sc Cr blf gr +ZLB whf}{Asc LB gs whf gr +np -0.4 -0.4 sc LB blf}{Asc LB gs f gr gs SM st gr +np -0.4 -0.4 sc LB whf}{Asc LB blf}{Asc LB gs f gr gs SM st gr +np -1 -1 sc LB whf}{Ac whf}{OrA gAc}{Ac blf}{Ov whf} +{OrA 1 .4 sc gOv}{Ov blf}{(Rac)Ach}{(Abs)Ach}{(Rel)Ach} +}e 39 s g xc gr}ie}b/DS{np M l st}b +/DD{gs dL DS gr}b/DB{gs 12 OB bW sl np 0 0 M 0 l st gr}b/ap{e 3 ix a +e 2 ix a}b/PT{D 2 4 gi al P OP D 1 sc +o length 6 gt{P 6 g}{e P 8 dv}ie +D lW 2 m lt{P lW 2 m}if +0 e +0 0 +3 -1 r s 3 1 r e s e +0 0 M 1 0 l +0 0 ap M 1 0 ap l +e n e n +0 0 ap M 1 0 ap l +P P}b/DT{gs np PT SM st gr}b +/NH{lW s D hS dv ru +cvi D 0 eq{P 1}if/nH x +D hS nH m s +D 0 lt{P .1 s nH dv}{nH 2 a dv D 0 xl 2 m s nH dv}ie}b +/Bd{D type/arraytype ne{bs e g}if{{P}{{{DS}{DD}{gs 12 OB np +bW 2 dv/bd x +lW 2 dv e D NH e{D bd M bd n l}for +st gr}{gs 12 OB np +lW 2 dv 0 xl NH 1 sc +bW 2 dv wF m nH 1 a dv/bd x +0 1 nH +{D 1 a bd m o o M n l}for SM st gr}{P}{DB}{gs 12 OB +np 0 lW 2 dv o o n M l bW 2 dv +wF m o o l n l +cp f gr}{P}{gs 12 OB/bL x +bW 2 dv D lW lt{P lW}if/bd x np 0 0 M +bL bd 4 m dv ru 2 o o lt{e}if P cvi/nSq x +bL nSq 2 m dv D sc +nSq{.135 .667 .865 .667 1 0 rcurveto +.135 -.667 .865 -.667 1 0 rcurveto}rp SM st gr}{gs 12 OB +np 0 lW 2 dv o o n M l bW 2 dv +wF m o o l n l +cp SM lW 0.8 m sl st gr}{P}{4 2 r gs OP/rad x 1 SA DA gr}{P} +}o 1 g 1 s g e 2 4 gi al P +5 -1 r xc}{al P 8 ix 1 eq{DD}{DS}ie 5 -1 r 2 eq{DB}{DS}ie P}{DT}}o 0 g g xc}b +/ed{gs cpt np cw 2 dv 0 360 arc f gr}b +/SPe{gs 0 e xl 1 1 S dv D n sc CMT currentmatrix P lW sl 4.0 setmiterlimit +np}b/ws{Wd 0 32 4 -1 roll widthshow}b/blank/Times-Roman findfont/CharStrings +g/space g d/mv 256 array d/NUL/SOH/STX/ETX/EOT/ENQ/ACK/BEL/BS/HT/LF/VT +/FF/CR/SO/SI +/DLE/DC1/DC2/DC3/DC4/NAK/SYN/ETB/CAN/EM/SUB/ESC/FS/GS/RS/US +mv 0 32 gi as P +mv 32/Times-Roman findfont/Encoding get +32 96 gi putinterval +mv 39/quotesingle put +mv 96/grave put/unknown/unknown/quotesinglbase/florin/quotedblbase/ellipsis +/dagger/daggerdbl +/circumflex/perthousand/Scaron/guilsinglleft/OE/unknown/unknown/unknown +/unknown/quoteleft/quoteright/quotedblleft/quotedblright/bullet/endash +/emdash +/tilde/trademark/scaron/guilsinglright/oe/unknown/unknown/Ydieresis +/blank/exclamdown/cent/sterling/currency/yen/brokenbar/section +/dieresis/copyright/ordfeminine/guillemotleft/logicalnot/hyphen/registered +/macron +/degree/plusminus/twosuperior/threesuperior/acute/mu/paragraph +/periodcentered +/cedilla/onesuperior/ordmasculine/guillemotright/onequarter/onehalf +/threequarters/questiondown +/Agrave/Aacute/Acircumflex/Atilde/Adieresis/Aring/AE/Ccedilla +/Egrave/Eacute/Ecircumflex/Edieresis/Igrave/Iacute/Icircumflex/Idieresis +/Eth/Ntilde/Ograve/Oacute/Ocircumflex/Otilde/Odieresis/multiply +/Oslash/Ugrave/Uacute/Ucircumflex/Udieresis/Yacute/Thorn/germandbls +/agrave/aacute/acircumflex/atilde/adieresis/aring/ae/ccedilla +/egrave/eacute/ecircumflex/edieresis/igrave/iacute/icircumflex/idieresis +/eth/ntilde/ograve/oacute/ocircumflex/otilde/odieresis/divide +/oslash/ugrave/uacute/ucircumflex/udieresis/yacute/thorn/ydieresis +mv 128 128 gi as P/fSt 50 string d(ChemDraw)fSt copy P/fD{D/Symbol eq{ +findfont[1 0 0 -1 0 0]makefont}{D {findfont}stopped{/Helvetica findfont}if +D length dict/newdict x{ +1 index/FID ne{1 index/FontMatrix eq{[1 0 0 -1 0 0]matrix concatmatrix}if +newdict 3 1 r put}{P P}ie}forall +newdict/Encoding mv put +fSt 8 fSt length 8 sub gi cvs length 8 add +fSt 0 rot gi cvn newdict definefont}ie}b/ts{gs xl ro 0 0 M}b +/nl{0 e xl 0 0 M}b/tx{ft e g e sf m rot D 96 and 0 ne{ +64 and 0 ne{-0.5}{0.25}ie e 0.75 m}{P 0 e}ie +D 4 -1 r e scalefont setfont m cpt P e M}b +end +%%EndProcSet + +%%EndProlog +chemdict30 begin +/cW 40 def +/bW 80 def +/lW 20 def +/hS 54 def +/sh true def +731 SPe[ +/Helvetica +fD +/Helvetica +fD +/Times-Roman +fD]/ft x +2420 6820 M +8780 6820 l +8780 7800 l +2420 7800 l +cp +clip +np +65535 65535 65535 sBg +0 3894 7417 ts +0 0 0 C +0 12 0 tx +0 0 0 C +(+)show +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +20 D sl/lW x +6183 7303 M +5477 7303 l +st +5621 7363 M +6327 7363 l +st +gs +20 sl +6357 7313 +6357 7313 6357 7313 6182 7313 6357 7313 6357 7313 6157 7251 6182 7280 6182 +7313 6357 7313 6157 7251 6157 7251 4 6357 7313 129 Sp +gr +gs +20 sl +5447 7353 +5447 7353 5447 7353 5647 7415 5447 7353 5447 7353 5622 7366 5647 7415 5647 +7415 5447 7353 5622 7353 5622 7353 4 5447 7353 129 Sp +gr +gr +0 4626 7729 ts +65535 0 65535 C +64 10 0 tx +(4)show +0 10 0 tx +(X)show +gr +0 6960 7129 ts +0 0 65535 C +64 10 0 tx +(2)show +0 10 0 tx +(R)show +gr +0 6972 7729 ts +65535 0 0 C +64 10 0 tx +(1)show +0 10 0 tx +(X)show +gr +0 2479 7103 ts +0 0 65535 C +64 10 0 tx +(2)show +0 10 0 tx +(R)show +gr +0 2728 7755 ts +65535 0 0 C +64 10 0 tx +(1)show +0 10 0 tx +(X)show +gr +0 3081 7104 ts +0 32896 0 C +64 10 1 tx +(3)show +0 10 1 tx +(R)show +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +2887 7530 M +2867 7530 l +2867 7482 l +2887 7482 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +2887 7433 M +2867 7433 l +2867 7385 l +2887 7385 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +2887 7337 M +2867 7337 l +2867 7288 l +2887 7288 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 +0 0 C +np +2887 7240 M +2867 7240 l +2867 7192 l +2887 7192 l +cp +f +gr +gs +20 +D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +2887 7143 M +2867 7143 l +2867 +7101 l +2887 7101 l +cp +f +gr +0 7780 7403 ts +0 0 0 C +0 12 0 tx +0 0 0 C +(+)show +gr +0 8508 7128 ts +0 32896 0 C +64 10 0 tx +(3)show +0 10 0 tx +(R)show +gr +0 8520 7729 ts +65535 0 65535 C +64 10 0 tx +(4)show +0 10 0 tx +(X)show +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +3048 6980 M +3048 7000 l +2742 6999 l +2743 6979 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +3048 7052 M +3048 7072 l +2742 7071 l +2742 7051 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +8715 7505 M +8695 7505 l +8691 7167 l +8711 7167 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 +0 0 C +np +8643 7506 M +8623 7506 l +8619 7168 l +8639 7168 l +cp +f +gr +gs +20 +D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +7167 7504 M +7147 7504 l +7143 +7168 l +7163 7168 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +7095 7504 M +7075 7505 l +7071 7169 l +7091 7168 l +cp +f +gr +gr +end +%%Trailer +showpage diff --git a/input/kinetics/families/Surface_Dissociation_Double_vdW/training/dictionary.txt b/input/kinetics/families/Surface_Dissociation_Double_vdW/training/dictionary.txt new file mode 100644 index 0000000000..de3d7b8909 --- /dev/null +++ b/input/kinetics/families/Surface_Dissociation_Double_vdW/training/dictionary.txt @@ -0,0 +1,32 @@ +O* +1 *3 O u0 p2 c0 {2,D} +2 *4 X u0 p0 c0 {1,D} + +CO* +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 X u0 p0 c0 {2,D} + +CO2* +1 O u0 p2 c0 {3,D} +2 *3 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 *1 X u0 p0 c0 + +Cu4 +1 *4 X u0 p0 c0 + +HCOOH* +1 O u0 p2 c0 {3,S} {5,S} +2 *3 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 + +HCOH* +1 O u0 p2 c0 {2,S} {4,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,D} diff --git a/input/kinetics/families/Surface_Dissociation_Double_vdW/training/reactions.py b/input/kinetics/families/Surface_Dissociation_Double_vdW/training/reactions.py new file mode 100644 index 0000000000..e59d6ea30c --- /dev/null +++ b/input/kinetics/families/Surface_Dissociation_Double_vdW/training/reactions.py @@ -0,0 +1,47 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Dissociation_Double_vdW/training" +shortDesc = u"Reaction kinetics used to generate rate rules" +longDesc = u""" +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" + +entry( + index = 9, + label = "CO* + O* <=> CO2* + Cu4", + degeneracy = 1, + kinetics = SurfaceArrhenius( + A=(1.195e12, 'm^2/(mol*s)'), + n = 0., + Ea=(14.9893562, 'kcal/mol'), + Tmin = (298, 'K'), + Tmax = (2000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u""" +Reaction 9 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2 +and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d +""" +) + +entry( + index = 35, + label = "HCOOH* + Cu4 <=> HCOH* + O*", + degeneracy = 1, + kinetics = SurfaceArrhenius( + A=(4.828e11, 'm^2/(mol*s)'), + n = 0., + Ea=(57.65137, 'kcal/mol'), + Tmin = (298, 'K'), + Tmax = (2000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u""" +Reaction 35 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2 +and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d +""" +) \ No newline at end of file diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index cf20e714a6..e56eb7fc80 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -83,6 +83,7 @@ 'Surface_Abstraction', 'Surface_EleyRideal_Addition_Multiple_Bond', 'Surface_Migration', + 'Surface_Dissociation_Double_vdW', 'Surface_Dissociation_vdW', } From 10d36fd51a4d1e58b0aaf2657aae2913d7da3f16 Mon Sep 17 00:00:00 2001 From: Emily Mazeau Date: Fri, 6 Dec 2019 15:46:12 -0500 Subject: [PATCH 18/28] Adding in Surface Addition Single family This is for a single bonded surface species adding to a vdW double, triple, or quadruple bonded species and adsorbing to a surface. This was taken from "Mechanism of Methanol Synthesis on Cu through CO2 and CO Hydrogenation" by Grabow and Mavrikakis doi:10.1021/cs200055d --- .../images/Surface_Addition_Single_vdW.png | Bin 0 -> 11332 bytes .../Surface_Addition_Single_vdW/groups.py | 193 ++++++ .../Surface_Addition_Single_vdW/rules.py | 87 +++ .../Surface_Addition_Single_vdW/template.cdx | Bin 0 -> 4012 bytes .../Surface_Addition_Single_vdW/template.eps | 648 ++++++++++++++++++ .../training/dictionary.txt | 93 +++ .../training/reactions.py | 124 ++++ input/kinetics/families/recommended.py | 1 + 8 files changed, 1146 insertions(+) create mode 100644 families/images/Surface_Addition_Single_vdW.png create mode 100644 input/kinetics/families/Surface_Addition_Single_vdW/groups.py create mode 100644 input/kinetics/families/Surface_Addition_Single_vdW/rules.py create mode 100644 input/kinetics/families/Surface_Addition_Single_vdW/template.cdx create mode 100644 input/kinetics/families/Surface_Addition_Single_vdW/template.eps create mode 100644 input/kinetics/families/Surface_Addition_Single_vdW/training/dictionary.txt create mode 100644 input/kinetics/families/Surface_Addition_Single_vdW/training/reactions.py diff --git a/families/images/Surface_Addition_Single_vdW.png b/families/images/Surface_Addition_Single_vdW.png new file mode 100644 index 0000000000000000000000000000000000000000..51a5c6c371cd2cd54f640a6b96e3f764bcc417df GIT binary patch literal 11332 zcmd6N2{_c>+xM4NEfl}fLW&}(tZD3uQkGGKY+15rXY35WWQj}**^^}X*|WxAR5T?F zDYA~88cSm^#%#}-QT?y?|6cF&KF|AJ?{&SWE1a3{Ip;q2eV@<$x$pChy$09Xz2ndh z2!eKBy`pIVL0jP9?=O3{f}ea3?G?bU&5jrJEDxm#-z?vj5RQVh_GqbVNr8Xm4dl1?6(aUYqx;)EBiHvIJa~ovd0oT6 zUk6ty9;sRM^0~TcQj(ENNp-I*SnO8|=*urv`rUybb<9=RmOou5@ zL_AOQ_LD!7P6G^(Pa?z0!MCH(DvaSd;HpH)HA;+o7$=we2Je9WJ`mqvIlb-6V4V7`wdmt_kdcW|tar z+*p=le(YEfiPq4+QsHe|DLg)L+d`7>W`xGgV%K%DM^#|3eBA1i46jal>`S-4PsGd# z6}^0~OkK@wza_Qq<2DA{)xhB7-re;*Pk%Pj19+J58xM9Ay#M3e z%}pVyb3N53BJJPKYS{~$8Q*XcW5rLUOs};Azi_O) z0;8`ZDha;Qok(WkSJ0NFZe3@bp-B_2hO(PN;YS z2;)COG-xw_@twRFM|KD&uMp~!4Ee?4xwB$wp6Py}uXaT4!yXs)O`9k!5%vxWiRa2B z22{=*{0w8#i;O1(!n03J&CTJm)`FTU0!qAu0Enoy2EB3mtG2?;J<{sL`7|}vG+Z>} zrZU(3ckzLmxAH~tSZS2x-rWgzDY{TNBIHN?CPJIYVory4v|DUmZ7r}jw~putopx~X z-56?fG~L;FyOWMw$ByS%GcMn-3@giI+l)<8a=8s>zOAW&9q-a=N6*x2ygvtqr>YOs za1(2Y!y&4^9@5=%I}NH%q{-`_yd!(472z|?dq9+w3PI_!q4#=HVw@MGT;V_E`1H=> z#T#zj>uFeM@;fE3vs|{Wu9V(N02b_15zkFDSfab@&<@`(K9G8*s0Dw|h)*2N$0wuE zX~)dHPY@xJ>fC#uK4kpdqlPTrB0Ksm1-BXc zc6pH(&d;ajBj#oPcH)yxRp9ZCRjzx46B%$(qH=9*bfD1EN||EY#MrU*YBVIz3uiJO zm}}_6>5linY!bO(FbNs`f^=mI`wXFbZL3< zUI@w5f}f$%oc`Vq94R>kg!la?W zqPnR(ps@xK^TmBWm5*K$FsT{{oo6e`zU zRW^=LQEn+QN)k=yGe!${Cx*pvrPc1>1TLul`jky2avXtB>Ey8HPdnVYM50WK@c>l{ zXcz0)3H0d7Wx~~rXOGR$)7nXI#-`TXjgN;0nx5~LJ7cWw))@@De>m!0h$z%tqo@Px z(Cm4g#Ff_(`D)is?`^~>`>JTAA7~+CJtr<}g%hUzubpT4s^2R>8is9yGi2o;nW?vh zBElR{c+(w;hH|=Mi*0tigN5BQ9_}(X`e+W}0rMF-2H=Xq@)MT#TEYU}ey7Ifbu>%x zwKateuUsd-t8x)b(tf$Dqg$Y?a;8S8O#P5jGz#IE?Zw@Et=$9)3NmZ(P)-oZgS*{5 z06|g~Zm~9KMbnbh*Pn~ax6fH6%w&{(@FU0CV;d7VH0)LRAnRmRe^M3YLaD+dfVBaM z%5{8-ya*m@L-mnW1!og&@!Uzx$!mV^9sYJ+RTA^9(Lai6`8tvQ@Bvpr|LI#+eT^L9 zh{;EW6l9>{gV=s7maZ~GdtZH4l_xb|D-=GFxJ4?B%XUyKzBMFFv_|gyYpp(Lg=dxU=?!_bx`oC(0;df1!K#lEoAD{`Uu zacb{-_{ZD)T+MYoekUU?Fm6p>KQ}WY9pN4JjO*#3W$pZIx}}i-tRckesahLs+w(iQ z4Q>K=7;36tX4W!NI-c-y)7K42KK*vQe6RDvWHx~VuCqTR#vJ|3%2kQzJWLs07|&|u zJitsqX6RzY%`&iTfQ*ROFEWsFittmW>%Zi)FW4t_SI`C91_DYw) zkD!_03FTYC zj*Dht?i7mb2xf4wC!-nIv}X_D(82Rl*Bd(mn=;4^jSp7tBXM`Rd(3HkiyBR;L>{cQ zQAA84;i!hrajQNWh$&~MR^@wd$NQ|eg-lPgBu!WHeCtedinYV)nq@q9ksxNhpGavw z7-X-NpeOq9{btQ0SG#x3$?QGHcP$-*Rp1_As7|)b)p}TBM)X<tk4 z^9Edbnu*sCRH*(ZWBYJli&xm$k6R{daN-@Y^JP}(Fh>XqAC3*A#V1$1aQ30+q&n3T zT6Pn8=5PTG0ZK@wPuTH60j9q{_38(?P8*+TS^k4FQ1e2P+3mvHi~2XTV~3@peY8N$wlkXgb|Vrz%S&-?O|qGmD=owo+1x3zqVj!t>~ z(W}l~ElTcJkRI)t)<5FpejqR)2DePOv2b!~o;go@f8T7P$!)#*2Q$F<)J-}Cd4AE* zSgLJHo_uN-w|dpn(->V4--b?qw_L7Gi)=D z?R1$8(rRm|DYF`c`llI_x9<5NA%QF$epmTX$y0I%%GsV9PjSUXclWQ3o{lYeG<5j)ZPq}^NP zn8yr0&LQ^;qmA>O;u13rm(^*v+@%LXTpd=9P}wTuI|9uq5XT0Z*)#$4oSt zMo<^dF5p{Zw|pw~2|i5T?G_;~c56`7X)vJ>FvoQ}5Q!xoRl6nPHuo6nwCrIvr(58i z_LqMkN@qm&TmlEgM%5=6z;Jn^zNLRSq9JJj#Z@-FSFrhK2Z~fgFaQf3NHE&>Z7^YA zGnmi1QL{()GFdx(Dh7_Xlr`1(a?JZlO0gREGnn;*B&hQm6mVtlpql;Zahn|Ll$+?S zyl+1#RA77?!~Kidoe~YD^=zi?3kNpi`8*8U7Jf;gJHXG+Z*^^rNJv_$xu&Fc!JOb; zis#QQ9w8!&_vu5B^*7ris%p6N=c61scEsj66X`A@jBL~rS!UFz&V zlT#3lK9aQfX-Vtg%g;>xiXu0> zt?(V?Tgq=|x+VmmwbwOU^6XeVVO>HZ^;|#10I;Hwc<*Q$2BRQ}aT7KjR2=Bq8T7{( zyzp(u#A+CVuP-$NvdMoFUI+L{>L?o&&O5tocW{>%(4)orjX8;9$jrcsk61A~dPYed-en3Yw! z$<1O~s@T(W%rM=2B1t1_n^dPl{DD3VIuho~^5yxfFqIt#4{XAI0!j^IopSH9Qq^Z7 zDuw3QX!_M@O;yFR>&=}%FH}k9vn|a@7L@ zc|>&wC2+Zx2SA8q(n%X37HGc{8B6qU-MiHzI;N`xrfv6?+YAa<{byxvZgsUBm&#WV zT^jjlr#1>jtQS-OiN403*vA@~+ZI(Bv1EPPyYkaV0<*XZ0;_yWF>-x26@NQ37?_3@ zL|zYlwT6u>f8Taw#e6|txD6!C0TYuGuz{d1NremPS$%+^B^a3y^;OF##GWb)zSe=$ zrLU|?sNKgCIPFueuVFk1Pd0q)`}GgJYocbO0RYImtSHF!Y0*NF2iSz?04x$flrq$A zQM>-#7fICr%Pt@+!MvZ7Dyzl<$%7~nX@C5La+!zfmQ@@edA|T-l3Rp5*-x)0S9Rl` zR!~>x=H{=I812l+xlYqP@)6`;<#(Q3Js$M5f*@bYg5=ozaiMRGACL2@==38F_u=g} z@``s0seo`tX}$e^v{+m7li-zRPnL`x)lGVknsN)-cz#XjLH)ux;39d#L^(dQRyEIf z_8$*?U~ra^=?^^>xA%NsqDr2%-A3#&>{HoNQ{Bl5v8^m`D>#>srl@oW5A*iwMo5Bm zR`nFGKA5CknD_-2Ju%G$Ab6M;9(-2R`?$nxUG;y|W55V}ym z$#Xl%o7#GMmbCOlt9#7|c0d*m=)mLt;{SO-jo4TspUj~WGK^Jka<%=sxrCKDHNOIJ z0*E!X#tQeVs)%8rt#F%kcrqU8<>hDG*56-vp9&rftyN@*U!rY#SHn{CtmsW+je}Wo5*b!q@?X!~&p`%lakbLNGs8-3BleYzNZ^;Iej!^d$&eoM@nJx{|JX z1RD?#GFOiQvv0I6vHzZGehvG#f)`seuqPjvsE(DT!P|dN4u#%e)#Xajf2tdhx>YF1 zi@^iY#(>|`Xb0U&7HjqOEy>9Yc9~jn;x>N zb3aQ-q|)GxkDxC8|7wlyADpE>#GMV4R99!pDCjTlHM^79QNIA#@vpWV8)*ptfXn){ zD1^!h1u6s<{nfg}Kt}kx1Afy*|KAi8;a>=M`cxojH6O@HSvoNwr1qi_gIn|;R%5Lm zo=q7-Y#a3yeKJMHIareSK;aro6dowS6qsOr{Sa4Pk8=o_N_L%~Dp)1Xf6}34;JDag z>+!-BxL#fJ3?4+VXMz={@E<~nyjh+WZ5r%VRXHPCAkTN5M1?e-ATdjef?!bd^oHAl zW#0t^++6hH=kHFq+|8iy#TJ0nAwBjVe}7AiFk3E-M;mohfyRPsis`K-!~k?rMwV83 zY=K&s=JD?=<2e5 zSg;Ga2e>zCxy>JAwDVJ))|b3f92?PbKweNPXz5Wyz7TxyqVe_YI-Tut}z%qicj+j>9ON2 zi8Qoc+bAq=ycx>dg*%@VImkgalcEq4#}0!Q-;<{HY0IfJZUxQf>l z{?U4GM*-_8&-&jR=F%}$02Cdx@FwaP1Ph#hwb}C<#@pzgUfHnCMsLm>RH(eej?`Ar z3*zF8$XL?C52JPm7UsIvl##ifKloQ|epGV^ucdTIaGLV$nO|@t5jKFuzFQU=?fB0w z0oZ3Af?2ZgoK^N-%{hD4cvuLBE;5l${|b0&Wq;F%7&KeChFPD|83F}kKNDsjssqVz ztYXsffHEJ|72S)|6=joWhjFkspGu1=M*yv(4ZP~Gr+bf7BXvARD{HLvY>i2pyA zpt;ZV(5jqnn`dQbx&{Fob=!Ks*>h6!b2fv~>~%kYuyW2F_#~$byxf8FM~7Zjk$e=? zwVSP_jHuR&GD7-87G+%>zAo>?JWp>ZSc#7>zs`{9hGp2=lXNxRMDy700d<+M(J#Ew zyjbAjzPGY_S3V`b{#qQ9<~Fin4RsUN1cJd~34SJ8SL|}D^7F}y$dLHelJNm-2(4f@ z1han>1CXP3$>%~%>cfGjF=_h@qo6d%kC8~rT-mFp9c)TtBh_UTNrPtH}@W9Kk<6XqiG67^^KTHr>cc#io6CgFOQ zUO2cP4+JtS$t=*<&kb0b$m6TK3)rz0EL5z+x@S?3D|o&(rPD`;dXx8QLL&TYY2C$0Iv?C?spR>7I@%afc$xN1%YX7 z(=<%lxXuY@JYl0%M#B~5(7@Q$v10?pF+stH=fN>?tr>L0pb6_Mn;@*a%m&S9{<*;l zyfnu;I+nDi9>t+=!9X%)T_6l^-~7N;NJyl!eaDA`9uDKPc}b7JeLxVIY#LEb=mY5h z*pLKC*ZW=2ART(gA`45TnI$Soh{-;X5cC``EbXiKz`Q>J`v?{U&VuaTYG4Nkx%^bKJAyn2|hhl_)l)tegMiBu2BHayw3M} zp+7TAX|g$sn2X{(o9eN?&^X2lx-f<79L$w!LfEfocisCJNI?I07kE0uL;oThrT@-N zG9nECo#~yL2fUaL%)imXRo6jC27lL|OFfN2$`k6NL1(ZKY)E!NJanGGq!%&B&xPj0miQ z0=D!m(?I*Odye(T+!{!wK#_ex|B@DO7_I*R^g-PX=U zBR(9Xume(fw$s8%T~0u*Sk2nJ_gM7Bd#s^)Zd#Y%`Ick=bJk>+l9g4zl?j%iOM`cU z2jAHXdT&6?ogfd#F>puH)b##3|I7@r5sfAbG1m{VXx5Ot67Niw*r0sRcXKB9)Q|ea zkYTq7uVgw9JSr!#V?4`@=de{`g(=NvmH~_)C16>qVTK%vj5PFnnP~9r**Ky9v}nS! zEc61P2k0-m%JX`*dxp_s1`m#wEG_?~Mqc8r6*?lnGi1q&(%`1$I=O-gRhpwN)2T~j zkxfINKD}E7(jGWMWT`&?IRSBnNUm2ET)pQLqAh*``A93rsZVf}RgRYJ`XuPU26l+km-@VdXtDj&bIGzx0n+XVb1`dyxK>jFV%D z`|Awr5)ItlS#*+45<5~^#sR7tNS4@JPuJa+8jOyfFHP1`sG8q3WT(+XTQOd7OxCh+ z4T=N`Y1Zlx(!;=MhHdWSSrkGH5={RssflG}i_34tb!cmQ=W$uxsw$TTpPB-YCalwo zdS_&pNq+Tr7^#gU58?ne~ znQ_~DG>l$PxvoaqX9Uu^nlnBOqI9WRMg$L3u0&Ge_PGl;eu2a3Qxr~bYE`ay5h!=r zgpSLRSXfL}0}O7RP8&j$vBO)N!*7SGm;C}3W0|{c8zR*+4GF9Gi&zoAqKBfHI*ym< zYk|ws@>HN4nWNym57g|w?5y}8d~vCQFamJ9xGZu0_t7ga1!|yyIAX0t+NWb8Xs>pt zHPY;o*WFCXGDvnq5U{Do)4o+Ub7z*Ru4~2KMZ*z4!{CJ6E?=I(Z=)t%m!PN=qZniB1 zy!bJmh1dyRtb&@w6-!pMxbg*J&F+MT#FzPm%iDh(@1CVoNmR<~yyWD7XUWN>R%gJg z0`=f-Y+Sg>ovNHt@tCf7IIXl4kM9E9r7Ou`m5*7q&lk)WZs?mvK!N(e#iE4zEc_!C zj4ax1)X{-bNZuNpAHA(vF@2`j;ay9hJ=>i z;<)z;Jpnrc^mtMogEn7utQSfFb;BQkG0+-ne{7F)+tgTD*(w-YbZT5pJZHKEz9L~(q4T9mWLNJ$8o#Q5Mvn&Ex+NwztBkv81HwvVoOu7yQQU(wbZ-0eo2 zm{f9W<^%{=i(pe!>Y5^|!in^Aj}qsg{Gremc`b{{86zMTg2jdm31Q%fosVPD3o!lj z#bUM69M%O=bdch=T2KNbi8Z+&z7m*t?dj3ZEGk8|$-T&FohG1Gd+M$L6i%-L4o*{U z>coY*9lpD?J&uA4jh@BhF+{{_B{<7rmbZ?ST7e_;leJh+23b{;2^h>q@b9wf6*`~& zR$S}F1_7(l?8*4%a`0Cq z4__K5&_nwc|KuOg9Pp>Dd5H!K3*&?uk;R^x*gQwaxP8~L6H}*6L@{54(-HA3~`a_gBqRn6%h3$+IKKb~|1iaP}26yZXkK2L1A__@*U# za1{W%O4F*MQ;*#VV>T4}`SXub>I;`nu^(dn*cHbLfk2wY2@q6)1OYKSa>~lki&`bs z@O9aCBM*2Sh5(Pn5FTpiSFIxZoAC%ktrvLx| literal 0 HcmV?d00001 diff --git a/input/kinetics/families/Surface_Addition_Single_vdW/groups.py b/input/kinetics/families/Surface_Addition_Single_vdW/groups.py new file mode 100644 index 0000000000..46ee0042c8 --- /dev/null +++ b/input/kinetics/families/Surface_Addition_Single_vdW/groups.py @@ -0,0 +1,193 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Addition_Single_vdW/groups" +shortDesc = u"" +longDesc = u""" +A single bonded surface species adding to a vdW double, triple, or quadruple bonded species and adsorbing to a surface. + +*2=*3 *4 *2-*3-*4 + : + | ----> | + +~*1~ ~*5~ ~*1~ ~*5~ + +The rate, which should be in mol/m2/s, +will be given by k * (mol/m2) * (mol/m2) +so k should be in (m2/mol/s). + +""" + +template(reactants=["AdsorbateVdW","Adsorbate1"], products=["VacantSite","Adsorbate2"], ownReverse=False) + +reverse = "Surface_Deletion_Single_vdW" + +reactantNum=2 +productNum=2 + +recipe(actions=[ + ['FORM_BOND', '*1', 1, '*2'], + ['CHANGE_BOND', '*2', -1, '*3'], + ['FORM_BOND', '*3', 1, '*4'], + ['BREAK_BOND', '*4', 1, '*5'], +]) + +entry( + index = 1, + label = "AdsorbateVdW", + group = +""" +1 *1 Xv ux px cx +2 *2 R!H ux px cx {3,[D,T,Q]} +3 *3 R!H ux px cx {2,[D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 2, + label = "Adsorbate1", + group = +""" +1 *5 X ux px cx {2,S} +2 *4 R ux px cx {1,S} +""", + kinetics = None, +) + +entry( + index = 3, + label = "O=R", + group = +""" +1 *1 Xv u0 p0 c0 +2 *2 O ux p2 cx {3,D} +3 *3 R!H ux px cx {2,D} +""", + kinetics = None, +) + +entry( + index = 4, + label = "C=R", + group = +""" +1 *1 Xv u0 p0 c0 +2 *2 C ux px cx {3,[D,T,Q]} +3 *3 R!H ux px cx {2,[D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 5, + label = "O=C=O", + group = +""" +1 O u0 p2 c0 {3,D} +2 *2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,D} {2,D} +4 *1 Xv u0 p0 c0 +""", + kinetics = None, +) + +entry( + index = 6, + label = "H", + group = +""" +1 *5 X u0 p0 c0 {2,S} +2 *4 H u0 p0 c0 {1,S} +""", + kinetics = None, +) + +entry( + index = 7, + label = "O=C", + group = +""" +1 *1 Xv u0 p0 c0 +2 *2 O ux p2 cx {3,D} +3 *3 C ux px cx {2,D} +""", + kinetics = None, +) + +entry( + index = 8, + label = "O", + group = +""" +1 *5 X u0 p0 c0 {2,S} +2 *4 O u0 px c0 {1,S} +""", + kinetics = None, +) + +entry( + index = 9, + label = "OH", + group = +""" +1 *5 X u0 p0 c0 {2,S} +2 *4 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +""", + kinetics = None, +) + +entry( + index = 10, + label = "C=O", + group = +""" +1 *1 Xv u0 p0 c0 +2 *3 O ux p2 cx {3,D} +3 *2 C ux px cx {2,D} +""", + kinetics = None, +) + +entry( + index = 5, + label = "CO2", + group = +""" +1 O u0 p2 c0 {3,D} +2 *3 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 *1 Xv u0 p0 c0 +""", + kinetics = None, +) + +tree( +""" +L1: AdsorbateVdW + L2: C=R + L3: C=O + L4: CO2 + L2: O=R + L3: O=C + L4: O=C=O +L1: Adsorbate1 + L2: H + L2: O + L3: OH +""" +) + +# forbidden( +# label = "O=C", +# group = +# """ +# 1 *1 Xv ux px cx +# 2 *2 O ux px cx {3,D} +# 3 *3 C ux px cx {2,D} +# """, +# shortDesc = u"""""", +# longDesc =u""" +# Any O=C should not match *2 and *3 respectively because of duplicate reactions +# """, +# ) + diff --git a/input/kinetics/families/Surface_Addition_Single_vdW/rules.py b/input/kinetics/families/Surface_Addition_Single_vdW/rules.py new file mode 100644 index 0000000000..41fbc1b178 --- /dev/null +++ b/input/kinetics/families/Surface_Addition_Single_vdW/rules.py @@ -0,0 +1,87 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Addition_Single_vdW/rules" +shortDesc = u"" +longDesc = u""" +A single bonded surface species adding to a vdW double, triple, or quadruple bonded species and adsorbing to a surface. +""" + +# entry( +# index = 1, +# label = "AdsorbateVdW;Adsorbate1", +# kinetics = SurfaceArrheniusBEP( +# A = (1.0e13, 'm^2/(mol*s)'), +# n = 0, +# alpha = 0.5, +# E0 = (5, 'kcal/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# rank = 5, +# shortDesc = u"""Default""", +# longDesc = u"""Made up""" +# ) + +entry( + index = 2, + label = "O=C=O;H", + kinetics = SurfaceArrheniusBEP( + A = (3.658e13, 'm^2/(mol*s)'), + n = 0, + alpha = 0.31, + E0 = (20.0626768, 'kcal/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 1, + shortDesc = u"""Default""", + longDesc = u""" +Reaction 17 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2 +and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d + +E0 is Ea +""" +) + +entry( + index = 3, + label = "O=C;H", + kinetics = SurfaceArrheniusBEP( + A = (1.815e13, 'm^2/(mol*s)'), + n = 0, + alpha = 0.37, + E0 = (5.53453152, 'kcal/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 1, + shortDesc = u"""Default""", + longDesc = u""" +Reaction 24 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2 +and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d + +E0 is Ea +""" +) + +entry( + index = 4, + label = "C=O;H", + kinetics = SurfaceArrheniusBEP( + A = (9.518e14, 'm^2/(mol*s)'), + n = 0, + alpha = 0.58, + E0 = (18.9096494, 'kcal/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 1, + shortDesc = u"""Default""", + longDesc = u""" +Reaction 31 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2 +and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d + +E0 is Ea +""" +) \ No newline at end of file diff --git a/input/kinetics/families/Surface_Addition_Single_vdW/template.cdx b/input/kinetics/families/Surface_Addition_Single_vdW/template.cdx new file mode 100644 index 0000000000000000000000000000000000000000..0c5d04882de2639293e4d6e778b2dbd8b0437ed5 GIT binary patch literal 4012 zcmcInYitx%6h3!mwmbW1i{TLvqZg=@XW1>Kg{cVip;f_D-Xsd$mSH<|yIXe`X;E;D zK}1a?qLTQ)pb#T}3_hSBC<5}RD1Q*pppnQAjESiP6)>irb9Q!V)6ySgoz0%P_uO;O z{qA?peaym@l~sXYAfTy=fE$lZMHL34tZX!!tKy;6GFVm=ED96_15H&kDM8fd?R07a(*u3PVFtjsmKw zbPtstB;n7&YCefv6i`9BN)lBh@^l5R2(PX~hp2<&h}DPXli1RUWsj}_e5`;@Z&1L^ zZvi>{*1*N@J3&J)t)OzP6-FT_mmdX;A$Vg+j3ZG@y74H+OhDnCNV+1@Df$5PU(n+( zRGcL!DA7Q@7rfBL4=VBL>PpGHMuvFd{PRvGrcsz-T54ZB9G*O7}Jt%MPl;~!@vs4NQe zsf?u?j{?KQCa%_Hlszp_{fUoUf9e~Al2QhdMdW?4c=M`A$dJ2zlrhz0D=Xs`Q5BK%F=q{Vpr^7nZlcf6eH6=#<-%CRkYBLw zeyhGdA*-WiJltl;gFeh(m>t7$4f&-n2P<>t8uE}YA4@f6G~QO2kh4Rp4SAS**O;NC zjICfU40*&yiy~P&ZXwI)!xPMK2TPxy(#z|| zFnCD#{VsGnX4F_=hmmPojyIlD7@6V95YF-f80x%-A&>!>{{r$^D)uGRP|r8xkBjmH ze}PuIMwCx45MIoh5#Y8>^gIwWXmm!XJ-rI;MhbpUzlxczfCTW8PX(n866GaK$PsqB zPhY+zlyRR)ET^DUp_FB+e*nu(Y7pghn2d6Qa4UXDk4*E_sg4K;3Dt9{{_h$@_BPk^ zsJ?bbrkF zpxLLeKW-Ut@X&fu@XL?vcO(c^10OaFfYB&3yKO@#T9}lW*k-&XZYE{2(MrfjsNRee zVUW2T=>J<8pcu>0xM-1I0}qT(tj!dnj)TD$K-f)Q1Wc zXhZeEl*Qy$vww47*X<39s+Ur*M=@+#2w8xA^qnT=n{qGB9qCR7E@X!3AGRk0+XE$Y z3AW2#jM1QsoC;cw2E@G!-!vI79V$8r4+%1-N3q8{0qlN~mBe?jn~50UJDm2!xs_sB z-Sd3XeOR`c+b4i#55jf|aJ+Maxc2?atRKfyz*uF2DLPtdU}Eamu-yX$1(=5EpD8WF zlmJ76O=Nv8v4y zX%;7gW)H-6V(HtbO<}e_%f81lOSCm+A)iWCSbP!b4uW)lKDr?@O#dwD8J2V?=6urZ z+a1_Hy<&>(-)v*p^t~8VyA#(5@wa7CojAO0ns{#OMlmnv89oc{2F?D%*%V}Z zSR4+`Vtqk|-7Ez0xvfn+a8D3T2%=gL8~&lw-I5_G*tfPqCp)>MT>|%zUr6u$Ft|p=GS;Vm4uc+fP={65k>KGerOh#l(Gw;K=-Z3s`V=^LRif%7s+DVsS10~X{jqAkFrd?w9 z&W-$KMeBJQF2WLQr=7I+$a?Y7#dhX5$oyvMLO}!4zUalUgePjb`4F)nY)TPx0AKFFKaU3eT!Mbpd&#RKX4P$+4|q7tt}(O6Qp#1aXs zK4Quhv3R$O65VoeAa^cF{w|_#!|?%}M_c ifLz-`0D1OGl)|qAT|DUasbHCQUJkrp1G;hFc>V)s3Acj) literal 0 HcmV?d00001 diff --git a/input/kinetics/families/Surface_Addition_Single_vdW/template.eps b/input/kinetics/families/Surface_Addition_Single_vdW/template.eps new file mode 100644 index 0000000000..d04cc48ac3 --- /dev/null +++ b/input/kinetics/families/Surface_Addition_Single_vdW/template.eps @@ -0,0 +1,648 @@ +%!PS-Adobe-2.0 EPSF-1.2 +%%Creator: ChemDraw 17.1.0.105 +%%Title: template.eps +%%CreationDate: 12/6/2019 11:23 AM +%%DocumentSuppliedProcSets: chemdict30 24 13 +%%DocumentFonts: Helvetica Helvetica Times-Roman +%%BoundingBox: 121 347 447 398 +%%DocumentProcessColors: Cyan Magenta Yellow Black +%%EndComments +%%BeginProcSet: chemdict30 24 13 +% ChemDraw Laser Prep +% © 1985-2018 PerkinElmer Informatics, Inc. All rights reserved. +userdict/chemdict30 210 dict put +chemdict30 begin/version 24 def/sv 13 def +/b{bind def}bind def/L{load def}b/R{null def}b/d/def L/a/add L/al/aload L +/as/astore L/at/atan L/cp/closepath L/cv/curveto L/cw/currentlinewidth L +/cpt/currentpoint L/dv/div L/D/dup L/e/exch L/F/false L/f/fill L/fa/forall L +/g/get L/gi/getinterval L/gr/grestore L/gs/gsave L/ie/ifelse L/ix/index L +/l/lineto L/mt/matrix L/M/moveto L/m/mul L/n/neg L/np/newpath L/pb/pathbbox L +/P/pop L/r/roll L/rl/rlineto L/rm/rmoveto L/ro/rotate L/rp/repeat L +/ru/round L/sc/scale L/sl/setlinewidth L/sm/setmatrix L/st/stroke L +/sp/strokepath L/sq/sqrt L/s/sub L/T/true L/tr/transform L/xl/translate L +/xc/exec L/A R/N R/St R/X R/Y R/aL R/bL R/bS R/bd R/bs R/cX R/cY R/ch R/co R +/fB R/fI R/fS R/fZ R/fl R/ft R/iX R/iY R/idx R/lh R/llx R/lly R/lp R/nH R +/nSq R/newdict R/ps R/rad R/rev R/sL R/sba R/sbl R/sbs R/sn R/spa R/tB R +/typ R/urx R/ury R/w R/wF R/xX R/xY R/rBg R/gBg R/bBg R/gry R/rDst R/gDst R +/bDst R/cpd R/Aeq R/Ath R/Aos R/Ach R/ed R/sf 20 d/cW 20 d/lW 20 d/bW 75 d +/wF 1.5 d/aF 11.875 d/aR 0.263 d/aA 50 d/hS 54 d/pA 32 d/sh F d/S{sf m}b +/dL{[hS] 0 setdash}b/o{1 ix}b/rot{3 -1 r}b/x{e d}b/CMT mt d/TM mt d +/SM{CMT sm}b/XY{X D m Y D m a sq}b/s1 1 string d/fp{T charpath flattenpath}b +/p{tr ru 0.25 a e ru 0.25 a e itransform}b/Wd{65536. dv}b +/C{Wd rot Wd rot Wd rot setrgbcolor}b +/setcmykcolor where{P/sk/setcmykcolor L}{/sk{4 1 r 3{3 ix a D 0 lt{P 0}if D 1\ + gt{P 1}if 1 e s 3 1 r}rp setrgbcolor P}b}ie/sg{D currenthsbcolor P rot seths\ +bcolor currenthsbcolor e P e P o s D m .001 gt{setgray}{P}ie}b +/sBg{65535 dv/bBg x 65535 dv/gBg x 65535 dv/rBg +x}b +/sRmp{currentrgbcolor bBg e s/bDst x gBg e s/gDst x rBg e s/rDst x}b +/dD{np 2 1 r 4 2 r xl 2 dv D sc -1 0 M 0 -1 l 1 0 l 0 1 l cp SM 0 ne{f}{lW 0.\ +8 m sl st}ie}b +/dM{gs np 3 1 r xl D sc 0 4 M 0 -8 rl 3.5 2 rm -7 4 rl 0 -4 rm 7 4 rl SM st g\ +r}b/dQ{gs np 0 360 arc 0.5 sg f gr}b +/dR{lW 0.8 m sl 2 ix s/Y x 2 ix s/X x xl Rr SM st}b +/dT{fp pb 3 1 r s 3 2 r s 2 1 r rm f}b/N 0 d/db{array/bs x/N 0 d}b +/B{bs N rot put/N N 1 a d}b +/SpA{gs np o o xl rot s e rot s o 0 ne o 0 ne or{at ro}{P P}ie +aR aL m n D aL a 0 M 0 o n aA n aA arc cp f gr}b +/SpH{gs np o o xl rot s e rot s o 0 ne o 0 ne or{at ro}{P P}ie +0 cw 2 dv xl +aR aL m n D aL a 0 M 0 o n aA n 0 arc cp f gr}b/Sp{/St x 0.316/aR x gs +aF lW m 0.8 m St 4 and 0 ne{bW m lW dv bW sl}if/aL x +St 8 and 0 ne{8 ix 8 ix 3 ix 3 ix SpA}if +St 16 and 0 ne{2 ix 6 m 1 a D ix e D ix e D ix e D ix e P SpA}if +St 32 and 0 ne{8 ix 8 ix 3 ix 3 ix SpH}if +St 64 and 0 ne{2 ix 6 m 1 a D ix e D ix e D ix e D ix e P SpH}if +St 2 and 0 ne{St 4 and 0 ne{[hS bW m lW dv] 0 setdash}{dL}ie}if +np M{cv}rp St 128 and 0 ne{f}{st}ie gr}b/Ha{gs np 3 1 r +xl D sc -.7 1.4 M 0.7 1.4 l -.7 2.4 M 0.7 2.4 l SM st gr}b +/OP{3 ix 3 ix xl 3 -1 r s 3 1 r +e s o o at ro D m e D m a sq}b +/OB{/bS x OP D bS dv D lW 2 m lt{P lW 2 m}if/bd x}b +/DA{np 0 0 M aL 0 aR aL m 180 aA s 180 aA a arc cp f}b +/OA{np 0 cw -2 dv M aL 0 aR aL m 180 aA s +180 arc 0 cw -2 dv rl cp f}b +/Ast{SM cw 0.8 m sl st}b/SA{aF m lW m/aL x 0.263/aR x aL 1 aR s m np 0 M + rad 0 l gs Ast gr}b +/CA{aF lW m 0.8 m/aL x 0.316/aR x aL 1 aR s m 2 dv rad D m o D m s D 0 le{P +P P}{sq at 2 +m np rad 0 rad 180 6 -1 r s 180 6 -1 r s arc gs Ast gr cpt +e at ro}ie}b/AA{np rad 0 rad 180 180 6 -1 r a arc gs SM st gr}b +/RA{lW m/w x np rad w M w .7 dv w l rad w n M w .7 dv w n l w + .35 dv w 2 m M 0 0 +l w .35 dv w -2 m l st}b +/HA{lW m/w x np 0 0 M w 2 m D l w 2 m w l rad w l rad w n l w 2 m +w n l w 2 m D n l cp st}b +/Ar1{gs 5 1 r OP/rad x{{2.25 SA DA}{1.5 SA DA}{1 SA DA}{lW 4 m sl 4.5 SA DA} +{lW 4 m sl 3 SA DA}{lW 4 m sl 2 SA +DA}{270 CA DA}{180 CA DA}{120 CA DA}{90 CA DA}{2.5 RA}{2.5 +HA}{1 -1 sc 270 CA DA}{1 -1 sc 180 CA DA}{1 -1 sc 120 CA DA}{1 -1 sc 90 CA +DA}{5 RA}{5 HA}{dL 2.25 SA DA}{dL 1.5 SA DA}{dL 1 SA DA}{2.25 SA OA}{1.5 SA +OA}{1 SA OA}{1 -1 sc 2.25 SA OA}{1 -1 sc 1.5 SA OA} +{1 -1 sc 1 SA OA}{270 CA OA}{180 CA OA}{120 CA OA}{90 CA OA}{1 -1 sc 270 CA +OA}{1 -1 sc 180 CA OA}{1 -1 sc 120 CA OA}{1 -1 sc 90 CA OA}{1 -1 sc 270 +AA}{1 -1 sc 180 AA}{1 -1 sc 120 AA}{1 -1 sc 90 AA}}e g xc +gr}b/ac{arcto 4{P}rp}b/rO{4 cw m}b/Cr{0 0 1 0 360 arc}b/Ac{XY D sc Cr SM}b +/OrA{Y X at ro XY D rev{neg}if sc}b/Ov{OrA 1 0.4 sc Cr SM}b +/Asc{OrA 1 27 dv D sc}b/LB{9 -6 M +21 -10 27 -8 27 0 cv +27 8 21 10 9 6 cv +-3 2 -3 -2 9 -6 cv +cp}b/DLB{0 0 M +0 0 -9.51 9.65 -9.51 18.02 cv +-9.51 23.22 -6.75 27 0 27 cv +6.75 27 9.51 23.22 9.51 18.02 cv +9.51 9.65 0 0 0 0 cv +cp}b/ZLB{LB}b +/dt{gs np M SM cpt np rot 4.5 dv 0 360 arc f gr}b +/whf{gs 1 setgray f gr SM st}b/blf{gs f gr SM st}b/Rr{0 rO M +0 Y X Y rO ac +X Y X 0 rO ac +X 0 0 0 rO ac +0 0 0 Y rO ac +cp}b/Rc{0 0 M +0 Y l +X Y l +X 0 l +cp +}b/grf{gs 0.5 sg f gr SM st}b/gG{D 32 dv D m 1 e s/gry x +currentrgbcolor bDst gry m a 3 1 r gDst gry m a 3 1 r rDst gry m a 3 1 r +setrgbcolor}b/gS{dtransform CMT idtransform +m D 0 lt{n}if sq n D +CMT dtransform idtransform +e 2 m e +xl +7 m 32 a 256 dv D sc}b/gLB{sh{sRmp +32 -0.5 0.5{gs +gG +13.5 0 xl +D 32 s 64 dv 13.5 m D 7 m 24 dv +gS +-13.5 0 xl +LB f +gr}for +LB SM st}{LB grf}ie}b/gOv{sh{sRmp +32 -0.5 0.5{gs +gG +D 32 s 64 dv 0.65 m D +gS +Cr f +gr}for +Cr SM st}{Cr grf}ie}b/gAc{sh{sRmp +32 -0.5 0.5{gs +gG +D 32 s 64 dv D +gS +Cr f +gr}for +Cr SM st}{Cr grf}ie}b +/gDLB{sh{sRmp +32 -0.5 0.5{gs +gG +0 13.5 xl +D 32 s 64 dv 13.5 m D 7 m 24 dv e +gS +0 -13.5 xl +DLB f +gr}for +DLB SM st}{DLB grf}ie}b/gRr{sh{sRmp +32 -0.5 0.5{gs +gG +X 2 dv Y 2 dv xl +D 32 s 64 dv X Y lt{X}{Y}ie m 0.25 m D +gS +X -2 dv Y -2 dv xl +Rr f +gr}for +Rr SM st}{Rr grf}ie}b/gRc{sh{sRmp +32 -0.5 0.5{gs +gG +X 2 dv Y 2 dv xl +D 32 s 64 dv X Y lt{X}{Y}ie m 0.25 m D +gS +X -2 dv Y -2 dv xl +Rc f +gr}for +Rc SM st}{Rc grf}ie}b/gZLB{gLB}b/Ath{Y X at ro XY 2 dv/rad x gs D SA DA gr + rad 2 m 0 xl 180 ro SA DA}b/Aeq{Y X at ro XY/rad x +rev{1 -1 sc}if +gs +0 lW 2 m xl +D SA OA +gr +rad 0 xl +180 ro +0 lW 2 m xl +SA OA}b/Aos{X Y M SM cpt xl XY e dv lW 1.667 m o o lt{e}if P D sc}b/Ach{5 Aos +gs/Helvetica findfont[1 0 0 -1 0 0]makefont 5.5 scalefont setfont +D stringwidth P 2 dv D 1 a/rad x +n 0 M show gr +rad 2 s -5 M +rad n -5 rad n 1 2 ac +rad n 1 rad 1 2 ac +rad 1 rad -5 2 ac +rad -5 rad n -5 2 ac +cp Ast}b/Ar{D 39 lt{Ar1} +{gs 5 1 r o o xl 3 -1 r e s 3 1 r s e +o 0 lt o 0 lt ne/rev x +D 0 lt{1 -1 sc neg}if/Y x D 0 lt{-1 1 sc neg} +if/X x np{{Y 16 div D 2 S lt{P 2 S}if/lp x +lp 0 M 0 0 l 0 Y l lp Y l +X lp s 0 M X 0 l X Y l X lp s Y l SM st}{Y 16 div D 2 S lt{P 2 S}if/lp x +lp 0 M +0 0 0 Y lp ac +0 Y 2 dv lp neg o lp ac +0 Y 2 dv 0 Y lp ac +0 Y lp Y lp ac +X lp s 0 M +X 0 X Y lp ac +X Y 2 dv X lp a o lp ac +X Y 2 dv X Y lp ac +X Y X lp s Y lp ac SM st}{Y D 2 dv Y 180 pA s 180 pA a arc st +np X Y s Y 2 dv +Y pA D neg arcn st}{Rc SM st}{X lW 2 dv a lW -2 dv M +rO D rl +X lW 2 dv a rO a Y lW 2 dv a rO a l +rO lW -2 dv a Y lW 2 dv a rO a l +lW -2 dv Y lW 2 dv a l +0 Y l X Y l X 0 l cp f +0 0 M +0 Y l +X Y l +X 0 l cp +SM st}{Rr SM st}{rO Y M rO rO xl +0 Y X Y rO ac +X Y X 0 rO ac +X 0 0 0 rO ac +rO neg D xl X Y 0 Y rO ac +cp f +Rr st}{Ac st}{OrA gAc}{Ov st}{OrA 1 .4 sc gOv}{Asc LB whf}{Asc gLB} +{Asc gs gLB gr +-1 -1 sc LB whf}{Asc gs gLB gr +-0.4 -0.4 sc LB whf}{Asc LB gs whf gr +np -0.4 -0.4 sc gLB}{Asc DLB -1 -1 sc DLB gs whf gr +np 90 ro gs gDLB gr -1 -1 sc gDLB}{Asc gs -1 -1 sc ZLB whf gr +gs 3.6 12 sc gOv gr +ZLB whf}{Asc gs -1 -1 sc gZLB gr +gs 3.6 12 sc Cr whf gr +gZLB}{0 0 M X Y l SM st}{bW sl 0 0 M X Y l SM st} +{dL 0 0 M X Y l SM st}{OrA 1 16 dv D sc +0 -1 M +0 0 1 0 1 ac +8 0 8 1 1 ac +8 0 16 0 1 ac +16 0 16 -1 1 ac +SM st}{XY D 0 0 dt X Y dt}{XY 2 dv X Y dt}{XY D X Y dt 0 0 M SM cpt xl +2 dv D sc +1 0 M -1 0 l +0 1 M 0 -1 l +Ast}{XY D X Y dt 0 0 M SM cpt xl +2 dv D sc +1 0 M -1 0 l +Ast}{4.5 Aos +1 0 M -1 0 l +0 1 M 0 -1 l +2 0 M 0 0 2 0 360 arc +Ast}{4.5 Aos +1 0 M -1 0 l +2 0 M 0 0 2 0 360 arc +Ast}{2.25 Ath}{1.5 Ath}{1 Ath}{2.25 Aeq}{1.5 Aeq}{1 Aeq}{OrA 1 16 dv D sc +0 -1 M 0 0 l 16 0 l 16 -1 l SM st}{5 Aos +1 -1 M -1 -1 l +0 2 M 0 -2 l +Ast}{5 Aos +1 -1 M -1 -1 l +1 1 M -1 1 l +0 2 M 0 -2 l +Ast}{4.5 Aos +1 0 M -1 0 l +0 1 M 0 -1 l +Ast}{4.5 Aos +1 0 M -1 0 l +Ast}{gRc}{gRr}{Rc blf}{Rr blf}{Ac blf}{Ov blf}{Asc DLB -1 -1 sc DLB gs whf gr +np 90 ro DLB -1 -1 sc DLB blf}{Asc gs -1 -1 sc ZLB blf gr +gs 3.6 12 sc Cr whf gr +ZLB blf}{Asc gs -1 -1 sc ZLB whf gr +gs 3.6 12 sc Cr blf gr +ZLB whf}{Asc LB gs whf gr +np -0.4 -0.4 sc LB blf}{Asc LB gs f gr gs SM st gr +np -0.4 -0.4 sc LB whf}{Asc LB blf}{Asc LB gs f gr gs SM st gr +np -1 -1 sc LB whf}{Ac whf}{OrA gAc}{Ac blf}{Ov whf} +{OrA 1 .4 sc gOv}{Ov blf}{(Rac)Ach}{(Abs)Ach}{(Rel)Ach} +}e 39 s g xc gr}ie}b/DS{np M l st}b +/DD{gs dL DS gr}b/DB{gs 12 OB bW sl np 0 0 M 0 l st gr}b/ap{e 3 ix a +e 2 ix a}b/PT{D 2 4 gi al P OP D 1 sc +o length 6 gt{P 6 g}{e P 8 dv}ie +D lW 2 m lt{P lW 2 m}if +0 e +0 0 +3 -1 r s 3 1 r e s e +0 0 M 1 0 l +0 0 ap M 1 0 ap l +e n e n +0 0 ap M 1 0 ap l +P P}b/DT{gs np PT SM st gr}b +/NH{lW s D hS dv ru +cvi D 0 eq{P 1}if/nH x +D hS nH m s +D 0 lt{P .1 s nH dv}{nH 2 a dv D 0 xl 2 m s nH dv}ie}b +/Bd{D type/arraytype ne{bs e g}if{{P}{{{DS}{DD}{gs 12 OB np +bW 2 dv/bd x +lW 2 dv e D NH e{D bd M bd n l}for +st gr}{gs 12 OB np +lW 2 dv 0 xl NH 1 sc +bW 2 dv wF m nH 1 a dv/bd x +0 1 nH +{D 1 a bd m o o M n l}for SM st gr}{P}{DB}{gs 12 OB +np 0 lW 2 dv o o n M l bW 2 dv +wF m o o l n l +cp f gr}{P}{gs 12 OB/bL x +bW 2 dv D lW lt{P lW}if/bd x np 0 0 M +bL bd 4 m dv ru 2 o o lt{e}if P cvi/nSq x +bL nSq 2 m dv D sc +nSq{.135 .667 .865 .667 1 0 rcurveto +.135 -.667 .865 -.667 1 0 rcurveto}rp SM st gr}{gs 12 OB +np 0 lW 2 dv o o n M l bW 2 dv +wF m o o l n l +cp SM lW 0.8 m sl st gr}{P}{4 2 r gs OP/rad x 1 SA DA gr}{P} +}o 1 g 1 s g e 2 4 gi al P +5 -1 r xc}{al P 8 ix 1 eq{DD}{DS}ie 5 -1 r 2 eq{DB}{DS}ie P}{DT}}o 0 g g xc}b +/ed{gs cpt np cw 2 dv 0 360 arc f gr}b +/SPe{gs 0 e xl 1 1 S dv D n sc CMT currentmatrix P lW sl 4.0 setmiterlimit +np}b/ws{Wd 0 32 4 -1 roll widthshow}b/blank/Times-Roman findfont/CharStrings +g/space g d/mv 256 array d/NUL/SOH/STX/ETX/EOT/ENQ/ACK/BEL/BS/HT/LF/VT +/FF/CR/SO/SI +/DLE/DC1/DC2/DC3/DC4/NAK/SYN/ETB/CAN/EM/SUB/ESC/FS/GS/RS/US +mv 0 32 gi as P +mv 32/Times-Roman findfont/Encoding get +32 96 gi putinterval +mv 39/quotesingle put +mv 96/grave put/unknown/unknown/quotesinglbase/florin/quotedblbase/ellipsis +/dagger/daggerdbl +/circumflex/perthousand/Scaron/guilsinglleft/OE/unknown/unknown/unknown +/unknown/quoteleft/quoteright/quotedblleft/quotedblright/bullet/endash +/emdash +/tilde/trademark/scaron/guilsinglright/oe/unknown/unknown/Ydieresis +/blank/exclamdown/cent/sterling/currency/yen/brokenbar/section +/dieresis/copyright/ordfeminine/guillemotleft/logicalnot/hyphen/registered +/macron +/degree/plusminus/twosuperior/threesuperior/acute/mu/paragraph +/periodcentered +/cedilla/onesuperior/ordmasculine/guillemotright/onequarter/onehalf +/threequarters/questiondown +/Agrave/Aacute/Acircumflex/Atilde/Adieresis/Aring/AE/Ccedilla +/Egrave/Eacute/Ecircumflex/Edieresis/Igrave/Iacute/Icircumflex/Idieresis +/Eth/Ntilde/Ograve/Oacute/Ocircumflex/Otilde/Odieresis/multiply +/Oslash/Ugrave/Uacute/Ucircumflex/Udieresis/Yacute/Thorn/germandbls +/agrave/aacute/acircumflex/atilde/adieresis/aring/ae/ccedilla +/egrave/eacute/ecircumflex/edieresis/igrave/iacute/icircumflex/idieresis +/eth/ntilde/ograve/oacute/ocircumflex/otilde/odieresis/divide +/oslash/ugrave/uacute/ucircumflex/udieresis/yacute/thorn/ydieresis +mv 128 128 gi as P/fSt 50 string d(ChemDraw)fSt copy P/fD{D/Symbol eq{ +findfont[1 0 0 -1 0 0]makefont}{D {findfont}stopped{/Helvetica findfont}if +D length dict/newdict x{ +1 index/FID ne{1 index/FontMatrix eq{[1 0 0 -1 0 0]matrix concatmatrix}if +newdict 3 1 r put}{P P}ie}forall +newdict/Encoding mv put +fSt 8 fSt length 8 sub gi cvs length 8 add +fSt 0 rot gi cvn newdict definefont}ie}b/ts{gs xl ro 0 0 M}b +/nl{0 e xl 0 0 M}b/tx{ft e g e sf m rot D 96 and 0 ne{ +64 and 0 ne{-0.5}{0.25}ie e 0.75 m}{P 0 e}ie +D 4 -1 r e scalefont setfont m cpt P e M}b +end +%%EndProcSet + +%%EndProlog +chemdict30 begin +/cW 40 def +/bW 80 def +/lW 20 def +/hS 54 def +/sh true def +745 SPe[ +/Helvetica +fD +/Helvetica +fD +/Times-Roman +fD]/ft x +2420 6940 M +8940 6940 l +8940 7960 l +2420 7960 l +cp +clip +np +65535 65535 65535 sBg +0 3719 7561 ts +0 0 0 C +0 12 0 tx +0 0 0 C +(+)show +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +20 D sl/lW x +5671 7447 M +4965 7447 l +st +5109 7507 M +5815 7507 l +st +gs +20 sl +5845 7457 +5845 7457 5845 7457 5670 7457 5845 7457 5845 7457 5645 7395 5670 7424 5670 +7457 5845 7457 5645 7395 5645 7395 4 5845 7457 129 Sp +gr +gs +20 sl +4935 7497 +4935 7497 4935 7497 5135 7559 4935 7497 4935 7497 5110 7509 5135 7559 5135 +7559 4935 7497 5110 7497 5110 7497 4 4935 7497 129 Sp +gr +gr +0 4288 7873 ts +65535 32896 0 C +64 10 0 tx +(5)show +0 10 0 tx +(X)show +gr +0 4276 7272 ts +65535 0 65535 C +64 10 0 tx +(4)show +0 10 0 tx +(R)show +gr +0 6273 7272 ts +0 0 65535 C +64 10 0 tx +(2)show +0 10 0 tx +(R)show +gr +0 6285 7872 ts +65535 0 0 C +64 10 0 tx +(1)show +0 10 0 tx +(X)show +gr +0 2479 7228 ts +0 0 65535 C +64 10 0 tx +(2)show +0 10 0 tx +(R)show +gr +0 2728 7917 ts +65535 0 0 C +64 10 0 tx +(1)show +0 10 0 tx +(X)show +gr +0 3081 7229 ts +0 32896 0 C +64 10 1 tx +(3)show +0 10 1 tx +(R)show +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +6420 7312 M +6440 7312 l +6443 7648 l +6423 7648 l +cp +f +gr +0 8116 7542 ts +0 0 0 C +0 12 0 tx +0 0 0 C +(+)show +gr +0 7473 7273 ts +65535 0 65535 C +64 10 0 tx +(4)show +0 10 0 tx +(R)show +gr +0 8668 7873 ts +65535 32896 0 C +64 10 0 tx +(5)show +0 10 0 tx +(X)show +gr +0 6874 7274 ts +0 32896 0 C +64 10 1 tx +(3)show +0 10 1 tx +(R)show +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +3048 7105 M +3048 7125 l +2742 7124 l +2743 7104 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +3048 7177 M +3048 7197 l +2742 7196 l +2742 7176 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +2867 7257 M +2887 7257 l +2887 7305 l +2867 7305 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 +0 0 C +np +2867 7354 M +2887 7354 l +2887 7402 l +2867 7402 l +cp +f +gr +gs +20 +D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +2867 7450 M +2887 7450 l +2887 +7499 l +2867 7499 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +2867 7547 M +2887 7547 l +2887 7595 l +2867 7595 l +cp +f +gr +gs +20 D sl/lW x +40 +/cW x +80 /bW x +54 /hS x +0 0 0 C +np +2867 7644 M +2887 7644 l +2887 7692 l +2867 +7692 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +4423 +7312 M +4443 7312 l +4447 7651 l +4427 7651 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +6841 7185 M +6841 7205 l +6536 7205 l +6536 7185 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +7435 7185 M +7435 7205 l +7137 7206 l +7137 7186 l +cp +f +gr +gr +end +%%Trailer +showpage diff --git a/input/kinetics/families/Surface_Addition_Single_vdW/training/dictionary.txt b/input/kinetics/families/Surface_Addition_Single_vdW/training/dictionary.txt new file mode 100644 index 0000000000..6803061dd7 --- /dev/null +++ b/input/kinetics/families/Surface_Addition_Single_vdW/training/dictionary.txt @@ -0,0 +1,93 @@ +H* +1 *5 X u0 p0 c0 {2,S} +2 *4 H u0 p0 c0 {1,S} + +CO2* +1 O u0 p2 c0 {3,D} +2 *2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,D} {2,D} +4 *1 X u0 p0 c0 + +Cu5 +1 *5 X u0 p0 c0 + +HCOO* +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} + +CH3O2* +1 *4 O u0 p2 c0 {3,S} {6,S} +2 *2 O u0 p2 c0 {3,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {2,S} + +CH2O* +1 *2 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 + +OH* +1 *4 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,S} + +CH3O* +1 *2 O u0 p2 c0 {2,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} + +COOH* +1 *3 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 *4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} + +CO2_2* +1 O u0 p2 c0 {3,D} +2 *3 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 *1 X u0 p0 c0 + +CH2O_2* +1 *3 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 + +CH2OH* +1 *3 O u0 p2 c0 {2,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 {2,S} + +HCOOH* +1 O u0 p2 c0 {3,S} {5,S} +2 *2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 + +CH3O2_2* +1 O u0 p2 c0 {3,S} {6,S} +2 *2 O u0 p2 c0 {3,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 *4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {2,S} \ No newline at end of file diff --git a/input/kinetics/families/Surface_Addition_Single_vdW/training/reactions.py b/input/kinetics/families/Surface_Addition_Single_vdW/training/reactions.py new file mode 100644 index 0000000000..f2c4eed9b1 --- /dev/null +++ b/input/kinetics/families/Surface_Addition_Single_vdW/training/reactions.py @@ -0,0 +1,124 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Addition_Single_vdW/training" +shortDesc = u"Reaction kinetics used to generate rate rules" +longDesc = u""" +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" + +# entry( +# index = 11, +# label = "COOH* + Cu5 <=> CO2_2* + H*", +# degeneracy = 2, +# kinetics = SurfaceArrhenius( +# A = (2.3626e13, 'm^2/(mol*s)'), +# n = 0., +# Ea = (28.3644741, 'kcal/mol'), +# Tmin = (298, 'K'), +# Tmax = (2000, 'K'), +# ), +# rank = 1, +# shortDesc = u"""Default""", +# longDesc = u""" +# Reaction 11 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2 +# and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d +# """ +# ) + +entry( + index = 17, + label = "CO2* + H* <=> HCOO* + Cu5", + degeneracy = 2, + kinetics = SurfaceArrhenius( + A = (3.658e13, 'm^2/(mol*s)'), + n = 0., + Ea = (20.0626768, 'kcal/mol'), + Tmin = (298, 'K'), + Tmax = (2000, 'K'), + ), + rank = 1, + shortDesc = u"""Default""", + longDesc = u""" +Reaction 17 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2 +and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d +""" +) + +entry( + index = 20, + label = "HCOOH* + H* <=> CH3O2_2* + Cu5", + degeneracy = 1, + kinetics = SurfaceArrhenius( + A = (6.244e14, 'm^2/(mol*s)'), + n = 0., + Ea = (23.9829699, 'kcal/mol'), + Tmin = (298, 'K'), + Tmax = (2000, 'K'), + ), + rank = 1, + shortDesc = u"""Default""", + longDesc = u""" +Reaction 20 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2 +and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d +""" +) + +# throws a quantity error if left in +# entry( +# index = 23, +# label = "CH3O2* + Cu5 <=> CH2O* + OH*", +# degeneracy = 1, +# kinetics = SurfaceArrhenius( +# A = (1.001e13, 'm^2/(mol*s)'), +# n = 0., +# Ea = (17.0648055, 'kcal/mol'), +# Tmin = (298, 'K'), +# Tmax = (2000, 'K'), +# ), +# rank = 1, +# shortDesc = u"""Default""", +# longDesc = u""" +# Reaction 23 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2 +# and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d +# """ +# ) + +entry( + index = 24, + label = "CH2O* + H* <=> CH3O* + Cu5", + degeneracy = 1, + kinetics = SurfaceArrhenius( + A = (1.815e13, 'm^2/(mol*s)'), + n = 0., + Ea = (5.53453152, 'kcal/mol'), + Tmin = (298, 'K'), + Tmax = (2000, 'K'), + ), + rank = 1, + shortDesc = u"""Default""", + longDesc = u""" +Reaction 24 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2 +and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d +""" +) + +# entry( +# index = 31, +# label = "CH2O_2* + H* <=> CH2OH* + Cu5", +# degeneracy = 1, +# kinetics = SurfaceArrhenius( +# A = (9.518e14, 'm^2/(mol*s)'), +# n = 0., +# Ea = (18.9096494, 'kcal/mol'), +# Tmin = (298, 'K'), +# Tmax = (2000, 'K'), +# ), +# rank = 1, +# shortDesc = u"""Default""", +# longDesc = u""" +# Reaction 31 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2 +# and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d +# """ +# ) \ No newline at end of file diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index e56eb7fc80..6745ad790e 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -84,6 +84,7 @@ 'Surface_EleyRideal_Addition_Multiple_Bond', 'Surface_Migration', 'Surface_Dissociation_Double_vdW', + 'Surface_Addition_Single_vdW', 'Surface_Dissociation_vdW', } From 96f31e2d1ea7b3cfbd71a8ff623d6e6f4fc20063 Mon Sep 17 00:00:00 2001 From: Emily Mazeau Date: Fri, 6 Dec 2019 15:48:06 -0500 Subject: [PATCH 19/28] Adding in Surface Abstraction vdW family This is for a vdW species splitting, adsorbing to the surface, and transferring a functional group to a double, triple, or quadruple bonded surface species. This was taken from "Mechanism of Methanol Synthesis on Cu through CO2 and CO Hydrogenation" by Grabow and Mavrikakis doi:10.1021/cs200055d --- families/images/Surface_Abstraction_vdW.png | Bin 0 -> 11084 bytes .../Surface_Abstraction_vdW/groups.py | 125 ++++ .../families/Surface_Abstraction_vdW/rules.py | 46 ++ .../Surface_Abstraction_vdW/template.cdx | Bin 0 -> 4082 bytes .../Surface_Abstraction_vdW/template.eps | 650 ++++++++++++++++++ .../training/dictionary.txt | 62 ++ .../training/reactions.py | 85 +++ input/kinetics/families/recommended.py | 1 + 8 files changed, 969 insertions(+) create mode 100644 families/images/Surface_Abstraction_vdW.png create mode 100644 input/kinetics/families/Surface_Abstraction_vdW/groups.py create mode 100644 input/kinetics/families/Surface_Abstraction_vdW/rules.py create mode 100644 input/kinetics/families/Surface_Abstraction_vdW/template.cdx create mode 100644 input/kinetics/families/Surface_Abstraction_vdW/template.eps create mode 100644 input/kinetics/families/Surface_Abstraction_vdW/training/dictionary.txt create mode 100644 input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py diff --git a/families/images/Surface_Abstraction_vdW.png b/families/images/Surface_Abstraction_vdW.png new file mode 100644 index 0000000000000000000000000000000000000000..94f02039277f68a56be1075eb6bc9a934a4ae77a GIT binary patch literal 11084 zcmcI~c|4SB-1kjXa!OHDlr|j6nzGZP4MT^JUD=Xl?CXqCI3-()B}+IJBF1j4Gm@>u zkQfZc5`)1Q+h8!yHPm^Z=ly)1_w)SmK3AW(uiLf!_TTUNUU&Fy-5Y!N9Nhy!(B4}& zHT5BgV-P%l+rJb1T$d>t2fsKRF2gQEY=5WAPQ+V*{?7Z_H#C`Bjq5JGAH3mmyJ_MH zL2T!?{(C;11nWS%yl%m+?Hc`KC%62;1IiW35OnsyEzQe!{Q71F@ZLvT5+LiTV^s1= z*a>M-$Z^=jEc8Sebn@wb&D}=eUt>hCKW+E$fjYgDi|1zhPe1s$$}_N+gb}}Y@=x1a zUR^cb@a!DW*uYNP&8yGKMelb9g33+~@BQ5iwtPOvVrZ*flD_G;<98=r;7s+uOSE(I zvY6j)6P#S|-_OwE<4}cvI{}yL1pn>SocLecX4rtp_dy~f_S4X&y6f0o`ZE8hvyq|U zg~Q*-F8F^b2=08SHY~~8pPD*i6rH9)U0y0S=}*!*Q~NJl=9&72FHZR^i%Dhtv6F;r z%IkQrQFH#$%(!S{W@vft`b8lv#J>V5KZkn5;5ywgGkntZf=DGSOLlX^_Y8Vqpkakh zqEUT)W$o=SvEgnSsKy0nEAf551rhA35*UWLsmUOxm3s$Pt@Y9r?HA^Yh@%_pM=-Ng zV~u1<-Sdz3O}x~{21$rWD2!9#gXorLQN<>P8=HoPCLITUtrYC!UKWbEsnenvk78PE zOe0d``lA`;#U`q=ZhmXVyPbKtTuuCGt4fV9$*5$VtQRX66H7KKf778Dqen(oW`2b& zb-yP@gqAg&;w2T07>NG(A<@j{au?>+@+=aDOIr<0IW#a8C)n9(VDvPi9@ErRW+es{ zMCcFZ?>c^bkXe(na|hQ91YKfY>pw+TNM2U*)R5GmfLcu3_X#5?UaqhU$2n8rLCLoaO@ce4xM z7rBnS)JvWLh5L1>87-cX)Z}M|izb^vT?($2Rv4I7&NB=7`t%ZEuNCuueY&!ewIGgf(--47JT(7+^ZweEa|x3 zxj7Fu6Xv6@oK_^>hCws=@p4o44O+)7sWma?9O0O0?;Jkr&CSrNny7k3oEX%;x8+b= z@d((eHsiq_zo@3Z*9~*&8*fKSos3$my!t5>MZS>S>fy5-{Bf0&)_<{OB9GxsvaH%B3LowJz(n`!kFF`yAt zzcSY1IKHFlfPiyFp{HL%Ll^hgHR_k;yq5%xwhFBD6QlAS!Dusdv$@8Hmux~AI5sF4 z`!MHc5ff`wufQMiG{Uz3T@6wPD!2bgtIw_NTMSB}5)+Nvf3Q&|#U<*mRnO51X9!#f zO~gAM<%BtY?h3??4-Q)0HP}YQ#GhB@K8g<^a}}?t4d-En*Rr~Fm0W}t)$D{gp}yyg1eB3il)IecS+4`M+DJNC-4UzD za+C(nf3)ir*4{6LV!AkcGI`Tm;6e!%ZqEo8j_1c~!oNaz6n$s2-Ba$W0Cv;O{Z!Q+COqU9Du;Wb1Jj0>*y+A};UXpj<3I9rGm+x=m zb_j< zGUpnl$zo%cRoEup_B-Sn-$fz^Vke9e4h@|eOrQp?u8eH7?;R1O3e&}~?#rQ=8Qy_; z+aG>H+^I7p8L5`cFiV35iHYJ#uO**NAkXi@QJtL^M<)jo}miI@eHFgk@p9Ix|D*MEc@D}rTAs1@*$aKi->+*cuJ2w}v%<0sa7XRQ7#-2O^W z;hr6e6Wma;9Va0mWo{)bpbX|^=29B4`PD5eD!HyA96pT>q(v2rR5!4rEfd9C?Rf`` z@`7+lyCdB#My{OYtDoQdC*ROKkX*L$GYZl8r~Z$)y%PoV1C`3 zhPEVdPlL=e6OLq>-xyQ3uQ4=L>zL_r55{2p`aOjfCCAkMfe&0JeQ*<4D57#*sxso% z6WYXFa+~ae;?E=A+0@I08d{?K!XOVd) zmK<6>cj;Qh#F&y==Ha2Ot}TsX@tuo`pNAdwWZpch1*MF6QP;-CAAW@V z1y3s#zJ9c1`gpoDl;CVYF7v83$`)u;EyT?>Dzv4{mCXpRp(`rFIh|_syJ*KX z8Z)g57Uw;to_W8R=w4i3rEV}#kp%CFchig~VhVE0lE_3W43%&r<8w}*LdV=~|9f#7 z3JMA)bqajd%YprwX`j*YhX4j-UAUYCT4_&Br1(H;`qDXmPc_wCZ* zszp$PbWTpqR3HCf9ME#*WH0+-&!P6g!4aA+XvzxKBO9~{Pi*nqh?7KX=irND48$d;#Q z;-aT0u=tB(OOD7L4p#oW1=tf01J>0=%Wha_;hauFkadmfpH?Je{Eq2Scj9?xvuRzG z3GQ0EXPW47KZi32JM;7Tf`feHqYGBp`q4!(S@m(1RBCQAlXfSju^4$mks* zsWJSk=vCFMj}H(*>?$CRIvVknPaT5UpAUBxc4t}kL0U`h)8*r0QL=FIQhgz>ds|+W zB+tpG@M)%Ul_2T)T({%u-)<;j?up68ACj=o=)^n*_VSouxk9;i9G9~@TY{i!??<&U zP7Bf6E{PJCHKi{c6|7p3iZ+sVKK~+r@`?-}JHztRJ_!9{%YsrfLq6`y4f=N33i3nY zKKd4Y-S~_Zt@g%@opk#EbaAHIMMTeb?~|sWpEqq=grA$wU05m)3V6oAld~SWAC){8 zlh_+@wBv2@-~z%p@lqVujjFHY0Xl_2Jmqa{;xEZtEhj6~N7mv##jmZ!NHH}z`EEg}a8GzxI!jZF##SnRUc>2B zN97)i3ZSy}Ibg@#botF8*~tg(A%5XU}t60w}N^Zq;=0sbe?@sU2f z0(Jvat1dpXGUIaY4?E4zW6cWB8H{qbRNYc}&LKI&E^8T~RJsz82V{DFmKxL}kp726 zeMUhzLB0&TF%@oZQeaOix9G&$lDOZb;J`j*b|d%-df;WmJMJ^pOMPQ;s$sLQTTgXN zufXrTXpR?X_Gf!7(Cn?J=gwR;k1&8HBpw|D0isV*cu~?$<~3{Q^r|9nN6~m&bM;Xl zf80598W~G^_z|!3Eys9z%4!{6dVw+?|Ae--mfF6HkXuFD3y!!BWdZjTk{iPAVgHhk zJJHHLwP`-b4o!jtYj`5F6CJw_4$kOSXZ~>eEX4`4uZ%T^TbV1M}OY!N#z+-20%3_^w*rb1STH8%#OG<<{wV2CFo|eMuuv z)Xk3FTr~72f_WxWZ>65->z5{Z_EJ>oEF; zful8)Zg#4GkNfJjg7Q>=+^pRK1-U#Dl6He*%LlRAQnfT!Kal6R9)VA! z!7)pxu{2{MpY<`+Yc?pI+3kY3W}P*2gdKuPT0lfm>}TmALntt^32*ew#3b)aXXir^ z)pT6tb}UQg9W0yS1jg-^z%p@gn6!AY63^v5>b_3N+~bNe^5K+%1+vusrYzeFWX#w# z*QrG9vmloSZJKM?i(mhBj2=1-j@54(^D?ifE1N-Cr-$?20jy*T+Y(=Dq{6q^wM2k+`X9GkT9s{0F|o_l7Po(lYy^5=BdjgAPhmub_U#| zMB<+tjP?Fy9kyT>E>_(|XaholCepUzDw~()7L)*oyE_?-5IYTs3!G4yNC7x)npe5( zTZ@-F%qk0^fsTQd#;mf`!|9US1nT#t;+qz#s+3J3Yjugm zTe49^&z7l%2JI*HJON_))u!(O;j*xkvDJ#1MD~QMVG8JGugcAZfWLoXH?>_~jAKD%4+D?>UJWWpjnDkI^Z!7%=CWtFz&If@@r+mx zPd?1`cT4mj|1IRLVWb3~%-me{jC^%Vm5LZ#rUT)oOLZ$$pua5X4BS6JNlHj4BZHUD zfyXqG8@$(@yO$Akku9!oS3D04Fh$|a+mEHrl@S;0M*yI8$yiOb-Vep3kv-M6hE>{h zdLyRbb;lAdo0ar7YepE&Eb|IW-mBH76_pcLL3M ze$|tBUNJTl2y$a%4UY$?+I}c_^l8W+5!Zwe1KgM3gz~hAs)Z z!fg;pHR{5iKfvBd2Mb^TDQSR>E38Pj_lXPsmqkEOPujNRK=A^6{LWbx9}~*IfX$Fk z)-vT4;q@5ix>zHXWP|W~5NOZhn3#wsrhdx4wGES^Em_O9+PhQ6L>fE(Y!ucwMa#>% z|Bd+WugEkFj2a5e2zL5~whl3`jSy{lG5irR)VM<=EGkA;qHbeBFH%p>^gV0$l)tw{ z70eUWR5id{zSu}6A7*YS05Ay=6fH{y=LD!0{R@=+kz1zN>TYE+IWsBVn9Gq6?grq? z*Kwm@4D{gCHt=elH@PSulN{~_$k7PW95E}q+4_sLjW=5ZlYi~F^JCoL_`-s!lW3V; z0|qdhD^{nb*6=zUK-UnIKm~AXu;QO+iAXG7KI!6 zI?XK`c?3caRoVFMaWJAC=|Xi9(ybFT{yFJb#n_VC#Ivri*Lvr9(j}QoRxWt!n*M?| zS&3Rnes>kVWubL|jRaHT;>H--TS#)ddm=bYTo#3lx|q@Sr}~Lz{Xu%6Ewa2L^9wA} z23R?P^#G;s^?$1(@nCc1z$j{ykINn4Mv6!CjQTmyPwI`qp9Ajzok?~3NVZ#AzV*0V zwgOlRcW^ikA#@UIaThlb3zG z0iTxw(I4dwxGHxYJp{EisQ(GMsckFe&7pAKBd^6XW>&W-YDeSxQn#MAemGxcaa4Qj z!N9ijxH+>R^i>n|v%K}qU%>xuxg&*m02V#DK&x&F zI23WMAB4oIDsTD7{VdbD9>ZvQA5?}FzEj%iRP`$>oa>}>fmTX1LPI^6;I$fYLR zA;#pSDxSWM=x<8awMo%wJCA}U5_UiRMs{~nZF9eH0Mt7kszwmVfawy`A?#3=$0`?m zJ6`0qXqF!qdvzFx2*(c&G`xNktMht``=P$=3kYSW3qZh8vV22wC#57BYOrN$tm_rP zxVE+dlx|~bc|WB!dcm*vXkNB0vrwYJJSg0{Ty@oV#57ev>gpNn7{k?4qqb0c)!UB@U@Qq|La4vXYW{UibbO>U+1QE-t@!`Ba{os|xMv+S0jl58M zrk@omFv84)CfP(&MDxheBzIi#XMhN_ikikTRV)e2bv@#FU`6{JgbzYPGNwr$heob2 zH-k2Mx@val&bT)`R3(I`547uoY?BPbeVn zr|8-U?HesdF^`S<3E7nCw#Mf)`2;4%eI;&Uw>Ci%NV-qAFK~PghQk3Ef~~G!SvhPY zTBoMo`1(+9w735JWcCb!hc&#Ne>)1^;17rA=gUSn$p)?RrU5+NT{+5~pjpmfd|31e zBra1pAgO`uvjh;krhz?znY94lCnAoI+7>14P8hZ29YtU_JFdSgv*Ll=D&{LQX8ggR zAKSt6feA;fK*Zs!&cnsL=4CgJ#el#aVjv*PH3oy zWru|E{4z0Cce@d94@Z66FJ`9Y2x=TwbMtp~-AY|Ri+&2D6N1$&R>H<_s5X zDYUB3>lld?A|b+m)n`40dODztVq!uMBTT<4J5G`Q1Wu+y46;si_Q&Ve|S;wk054F4oiLD zZz-1I89yuk++nX|@AN+41h9+;XDeN9P^*3ee{IVGHL+qp0;jK)oinO|63^)GuWwSin25K*!r^4bCgR6@srJGS zXlU&zd=X^I;dvP|K?C>?VozPI_4*_d%kr6Cc`~6_^hrpod{Fd4lziMLLO>5xt<@P2A z@?!NpY8DpAO?0H+QwFG_31iBW2j~6g{Ru~641E9#h<3r}Vj%74_u2J6JI`Vf;bFSs zvV#LPq~m`K3b-wWjg&olVTVJ_@b{QVH6V3bVya-)4*o1xX?jU{o7t_!$gT2u5koAQ zO~RkT)MxydmRe#OuCB4Ll>KAlic z6Dfc4`7ni!tBE2DM)@S$2(zo;P+LdFtit}IUaFQT(inf%lfKe0;7ln%@b&>sd1YmCa+L8i zXgNW;iVByerZE}tNElnumovvv24mn`j0tX9l;`ug#z(rW!tn9R(uGubg2wJ9zk$_= z0WUep^Ul;+Ry8(Fp&e+)Y6;6k~ClDj|#!|HoCGR8yh? zT_PbjjI^XuQqxFqVS}1d-Oeu=7VDd(X4VcBvA!EiRNkJ|4Q-aIOvH~NXEK+%TVatf zO3gaG+G>E}q>86F5%c*W=<&++G?sBqgj;Ck3Kus_q9t|MAoO2SJsu}tbAQgf)O0ak z?_ig}{ieJ7GfB8MzJHg+T9~FtVPsrPrM>fcLG-WYBi*gBve-gUClWnN6$dgn7`8>G zYsUayCtvD;3R0hTPv*DIGQB&a&yMi_bao4+cx+*oA{7HWE^N$GvIDx5@Dz?fFlU

=1d3XxlOpWDK#=^7nNm{F` z=Qkw<%vDRt=#`njrn6W=KiiR>BRvHRZHK1gFB!S zG6h4Y6jeu?`np-03`*m$QUVV@53lmyrSNBh&on+})Pu0E{(X6K?czd9Xjwms^y4oP zdW$Esx{6H>f_8(;%r!oMiA1FmOX~v+B04QhUq?5Adw6InUT?phb>?LHWvK!WXVcx| zO9M&*k6ViF(97`2gePYq5NQ&u{e=<4Zf%oZ*jte0kSDPnO)G!zfeU?b5^Dz;MK39j z@wv$Sr5aAk>@}K_VQy%+wBol(;Dp+ZTg2WSKYst)9yb4>69VQH>EFH&S}0mS7irlA zPRR16C=yL^d}IFmGC2D~`!IT8m{rx~4(e=Qsu}=Bt|Q*Hfbt|=O0;_B`-oR>CV!?C zRxxoW{_*BCsHUrR5Hyi9+IeVlGiC9S%3vD`5krEjCC+7X-ij0d|!E zDK;Pp^N_L7Vqj0MMdobi$xWgI4Oxl!60U}PdU&lI#-QTyviX@yM*uClh|{eJ<^FpXhJRx|uRcWL)~BNn!k1z@8Lo zQ873DMz5U1$h7W(dnaoZz`x!(7GdvGzZtl5JgEn@3mP&FhqF)wwfG}%VQP;QN@WIY z4Kk-bf1ct3zSBqFTFNGFWze?b*Gdmvj34*dc5X6eT&8hwQvw@+*a3JN7OD`C8LKZB z;%#uN9?3VbGh{<6S3zVDScql9zr6J5filzWu#LEIj1@Ko9X5G!A-T01FWq!?86^31 zI4GM8S#?3q8~6@qctzMGj@j6=$ek+E6H~EYDkB!P86K0YB{R;BRCH!k{fkK?+ze9) zct4}l4NJ_S(_b9MWY2@^jO|vy!v*&Ol``-H_cA#bx#MYQ4u-mR9=f~N|o zTDMzp%iFC}>vpdu{Xcj9_dZ?xAATXZE?lz@_q1T*axoxJ#OvB!FWY-wcFHy$cHkEz zCnKvQDJv%_bMcO>tnvjpWjPs1nG4D?GSHVJkN?XA7r3pXz5jnd!9DgLbui%+YX>(^ z<(rQBcAi(@-mbQet`1k=evq7!lApYigshyb#CdtSe26m$j28MeTF1`E&KbIF3%_qC iDJLa!;@WM4>yolka(f1Qn?b<~LAS2yYND@LKmHE@VgfS& literal 0 HcmV?d00001 diff --git a/input/kinetics/families/Surface_Abstraction_vdW/groups.py b/input/kinetics/families/Surface_Abstraction_vdW/groups.py new file mode 100644 index 0000000000..9fa8ccd969 --- /dev/null +++ b/input/kinetics/families/Surface_Abstraction_vdW/groups.py @@ -0,0 +1,125 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Abstraction_vdW/groups" +shortDesc = u"" +longDesc = u""" +A vdW species splitting, adsorbing to the surface, and transferring a functional group to a double, triple, or +quadruple bonded surface species. + + *2-*3 *4 *2 *4-*3 + : || ----> | | +~*1~ + ~*5~~ ~*1~ + ~*5~~ + +The rate, which should be in mol/m2/s, +will be given by k * (mol/m2) * (mol/m2) +so k should be in (m2/mol/s). + +""" + +template(reactants=["AdsorbateVdW","Adsorbate1"], products=["Adsorbate2","Adsorbate3"], ownReverse=False) + +reverse = "Surface_Reverse_Abstraction_vdW" # maybe needs a better name? + +reactantNum=2 +productNum=2 + +recipe(actions=[ + ['BREAK_BOND', '*2', 1, '*3'], + ['FORM_BOND', '*1', 1, '*2'], + ['CHANGE_BOND', '*4', -1, '*5'], + ['FORM_BOND', '*3', 1, '*4'], +]) + +entry( + index = 1, + label = "AdsorbateVdW", + group = +""" +1 *1 Xv ux px cx +2 *2 R ux px cx {3,S} +3 *3 R ux px cx {2,S} +""", + kinetics = None, +) + +entry( + index = 2, + label = "Adsorbate1", + group = +""" +1 *5 X ux px cx {2,[D,T,Q]} +2 *4 R!H ux px cx {1,[D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 3, + label = "O-R", + group = +""" +1 *1 Xv u0 p0 c0 +2 *2 O ux p2 cx {3,S} +3 *3 R ux px cx {2,S} +""", + kinetics = None, +) + +entry( + index = 4, + label = "C-R", + group = +""" +1 *1 Xv u0 p0 c0 +2 *2 C ux px cx {3,S} +3 *3 R ux px cx {2,S} +""", + kinetics = None, +) + +entry( + index = 5, + label = "O=*", + group = +""" +1 *5 X u0 p0 c0 {2,D} +2 *4 O u0 p2 c0 {1,D} +""", + kinetics = None, +) + +entry( + index = 6, + label = "C=*", + group = +""" +1 *5 X u0 p0 c0 {2,[D,T,Q]} +2 *4 C ux px cx {1,[D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 7, + label = "H-H", + group = +""" +1 *1 Xv u0 p0 c0 +2 *2 H u0 p0 c0 {3,S} +3 *3 R ux px cx {2,S} +""", + kinetics = None, +) + +tree( +""" +L1: AdsorbateVdW + L2: H-H + L2: O-R + L2: C-R +L1: Adsorbate1 + L2: O=* + L2: C=* +""" +) diff --git a/input/kinetics/families/Surface_Abstraction_vdW/rules.py b/input/kinetics/families/Surface_Abstraction_vdW/rules.py new file mode 100644 index 0000000000..0be113bd19 --- /dev/null +++ b/input/kinetics/families/Surface_Abstraction_vdW/rules.py @@ -0,0 +1,46 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Abstraction_vdW/rules" +shortDesc = u"" +longDesc = u""" +A vdW double bonded species dissociatively adsorbing to the surface with double +bonds. +""" + +entry( + index = 1, + label = "AdsorbateVdW;Adsorbate1", + kinetics = SurfaceArrheniusBEP( + A = (1.0e13, 'm^2/(mol*s)'), + n = 0, + alpha = 0.5, + E0 = (0, 'kcal/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""Made up""" +) + +# entry( +# index = 2, +# label = "O-H;O=*", +# kinetics = SurfaceArrheniusBEP( +# A = (1e13, 'm^2/(mol*s)'), +# n = 0, +# alpha = 0.65, +# E0 = (2.3060548, 'kcal/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# rank = 1, +# shortDesc = u"""Default""", +# longDesc = u""" +# Reaction 17 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2 +# and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d +# +# E0 is Ea_fwd - deltaE and A is made up +# """ +# ) \ No newline at end of file diff --git a/input/kinetics/families/Surface_Abstraction_vdW/template.cdx b/input/kinetics/families/Surface_Abstraction_vdW/template.cdx new file mode 100644 index 0000000000000000000000000000000000000000..2cc888a1b2e7fb668e5386652aa1dd0afc39859d GIT binary patch literal 4082 zcmcInYiv|i5T0}I-R|8-TNG3tK92H++9z#sv0`b#s*oTef+pJS_Cgo7ySTfSR*l~H zh$bSMsF0ZW!{;xJG2#nUM2lcU#KZ*RAD@^QMFC@?K%~w$yLXo=?GLk_rgP@ZnKS1* zGjrzLUA4Zgy|%8l)-nx6#pZ%F={%-wJx*_XI=V^MHCNYF*H+inHriCd6IrKsV#mNAaj`d6#uFL%@Nb01XKwLPa)z=joR26*=ygU$IUKvZrkQnsH-#A3352`vV9 zCAjNA!eu}+LfLg87pi76XY$`+%SWy0cr-Dj4qE~0a1wn^HXe)a z=b?{Q#(SL%+5ONZ>fk?a#wlar@NdJvngQbmbDeL7d6IoGVip*woB#Pl3cQ+G37)xP zGiZ`}LWZ3M;YbY@Zx6xro1qCzkur=dp_io6y>}*}5&c#O8MC-Q8q4Zs(M%?y-xkef zse}__jkLbmiLdL)M)W%&KWp~Z+!fL9hR(;LgwyLJvuv$38BGji;=FiA=p3F|l!_^K`F{1a0c;of#!%xM-LqbDgq*pM^ zVF-YP!#*}UYwB#}E@V&RIu_djj?5I}e97`@G%?>#Vj$x<{}ojVHQXOrf|ccutyh~b z_>+#TAYrmG-l&86gbTiEh=vgqpk4u73WvfeZ${k9XF=>}<{AZ!{;ZPHACC+}&kOcy!5%6Nb~tNr=`(_T>(SN1dkzG4Y%^M{hZIsY z#IT1HQZz&j`B+b3*obwF#2NuWtZ|rPlq*;=2gl=Px)(BseA_%Brf%ob-T>B~lqjXHzQoAnA|4v>Eh)QU6mIGyJcf|xd@_L1$He_XI_=jE8^L1$?pZ&_o_8_Y(CWp_h&Bt+`#1V%;91(-!Eh*GO)2(N906ru zq(U-ZN|PL|9%%NcU~Sg zUg4*H$ibd3uuJ#~pWLujVB-}A@A(d}vCY`9&-My8d9Xi;stMoUC*F<->=ISxFJ5uf ztM@!0un)J~k_&lW2H0L@9`#ijy*xKEc4W;Jl6VLJ5)b+Fuf+4Y&3WYoq6{S{5o z_8^tH+wf>}0=6_|RM(arlB_L#J;Jv%^{K8WcFVSxZ~>gps)e5=*Lq)7(QG`GL^oTczExZY0N?@OAjKq3jsFjT ha<`QMRJe Date: Fri, 6 Dec 2019 15:49:16 -0500 Subject: [PATCH 20/28] Adding in Surface Dual Adsorption vdW family This is for two vdW species reacting together and abstracting a functional group and then forming a single bond to the surface. This was taken from "Mechanism of Methanol Synthesis on Cu through CO2 and CO Hydrogenation" by Grabow and Mavrikakis doi:10.1021/cs200055d --- .../images/Surface_Dual_Adsorption_vdW.png | Bin 0 -> 15508 bytes .../Surface_Dual_Adsorption_vdW/groups.py | 271 +++++++ .../Surface_Dual_Adsorption_vdW/rules.py | 25 + .../Surface_Dual_Adsorption_vdW/template.cdx | Bin 0 -> 4634 bytes .../Surface_Dual_Adsorption_vdW/template.eps | 765 ++++++++++++++++++ .../training/dictionary.txt | 23 + .../training/reactions.py | 28 + input/kinetics/families/recommended.py | 1 + 8 files changed, 1113 insertions(+) create mode 100644 families/images/Surface_Dual_Adsorption_vdW.png create mode 100644 input/kinetics/families/Surface_Dual_Adsorption_vdW/groups.py create mode 100644 input/kinetics/families/Surface_Dual_Adsorption_vdW/rules.py create mode 100644 input/kinetics/families/Surface_Dual_Adsorption_vdW/template.cdx create mode 100644 input/kinetics/families/Surface_Dual_Adsorption_vdW/template.eps create mode 100644 input/kinetics/families/Surface_Dual_Adsorption_vdW/training/dictionary.txt create mode 100644 input/kinetics/families/Surface_Dual_Adsorption_vdW/training/reactions.py diff --git a/families/images/Surface_Dual_Adsorption_vdW.png b/families/images/Surface_Dual_Adsorption_vdW.png new file mode 100644 index 0000000000000000000000000000000000000000..d7de4e9a062b1505c3fd83aa8a6ccedae53157c0 GIT binary patch literal 15508 zcmdUWc|4T;`|q8Uv=AyPk+noLl4Ki|N=Z^Zz=-jr=dp1K5 zwC%i}?qvwtCNJf;248>z=$4_(y9pv7$?v##1#&&~Erki#J?=sz#J#ILd6D0N2!)rYLMR~OJyoXag z-SxYO$UDc4c^4Tca;}(|m~?@m{%IKjHSe_6{c{OH80+)V|GI>NF4%Mb>$>BrAiUf^ z4Kwgq(Rqe0{^g< zhOe(KPrJ`DOpb{}pLHYg_2kFb*&SJ8YiU(WFWAL2 zH#gV*i8$Et1^wMy*{e}VCGi&pxti|Ve2x1uNu=4&A5TX=+h5e|yNAjOt^Z5e>(ADW z-su*U(wDn_=^27pF}yj(d&FjG@>8M_F|67!lI=KA7GF5m6jo$ zh0abiQVGFTacKGz4oQ7(5b5%GA}%{T%8IZxLQwkmtTHr=5=8`}wxciyiEi>ov-3OD z_MDH$Oh@WQR^cXgnj>#%#&Sn}el3**Wi}AA0a6yS^DPFQyzgi=#=r0uBoFa zpNyVPu&I#bT!tO1_OBME>I^yC2ysI>iaUzQEX5swe(g+nYmQxA7IHA=$*hcRMk$S!X!coGNfClO@ zlMSSu9Az*>WSmYjx-@iOe0J&8z2AioMlCPpDNp}VhLSOteNvLwB;*fu^BW+w8=tH0 zQ*f!UF@1qIOBRnA3VPY;vb{c1MYQoLPeBq{M*XagS$*0PfzxpAp`U)ecGzmqR1hjHC`1aMGO>ScXMxsj z|bN)ML1#@@rGc zc#haQNbUZx-zPeKoYqLy3wdfpok%|Pd1j@|kf-3H1WtI~R{Dqv-q^o-`X+4?V+#a< zxzzYh3z4@>yle;@)N4(W5s!qphXo)XfL|{(mQvWp1Cdt1R z*kbDnR!`obLjoawhU-Q``8TtUXG#jnDk@3c{(#;J)fPEML|Qq2a`KW6Qc<6#js#^7 zoS4{=SZVc@KkQ=8>}r6aYlNyw1JCz~(ZU*P{p=Zx;VB*n>OdD=Ox+;woqwRwV})%c z9&=Vu222M-dcdM6lr8_-P90g&4Y6&MnVvD*GVgWpoPM<0;>qwJ`})OoN`rsRg%yYw zo>*17$twWW&c?qrFYFdV7CZEt#ZBZ^RyLG{3=XojW6gtY&n6w)dDFaJN^&rMU2f2D z>?+%e_LIbHy}+IAA9JfD33`{xp1;I(MN^6QFR(`eXHK2oRnoLz^~8!eyi!nuO`WKv z5U3R&Gr3`9uzS)I(66d}2}w&&qzc|WSuc}FNDocOeef5lPSIT7f;)MfN6@J_u!O`} zUtq(Sp>&a)COUt3vKa3zGK+GrxP)WRoQteN(%J1;3PlPrM8x(NkQ-TSp#0MT&}ix9 zT{A-LRSQ;MU|*kHR(wO<$gu8%++1`mZ0+3y+HLk&g3PWP|iHiPre;)-mLCF3fvb=x{ zo2W*lBtP-L92G_l*eS6t1qYlIaRT3kj&R!}H5c`YnHXv*B^ zX@SS9i#ct)0&Xq$=tUz5GbwW!Cp&M?u1u7M4joE0GA2gm_g%8}Fpx!bQ-v3d1jokY z1|~=}fsB^*YN1K^tJT1$fbGw4TUgICHtW^N9=~}Y^2d?ITN4|UywjdCJ7{m)@6z8^ z;8PhM#-ayjn0-kJzknkQ8MtYG+W3^N4>4ki$zb%MV+d^@(op>o5lgEsFMR5+iB>t( z*ByWvmo>Nl^!J)O=d5xr?%ZQyHyomyksC%i=9hT>`6cdLZE;L2aia4NpVVS5vwOcE zAq$w96{%P!4fdZUMjG_EOg{?fBj+?z9X?(7aG-yCz~DIs?d`~eed4xwIkC8~)h0~$ z%7kkLsq!(DFhHTA&SQY>Gg4ag^WhxSh{^e;uy_eyz!%)F;27{=X-nbxNruzVWmBjA z9e7t|F=Ci2dGiq9m-Q}Yl_BkbvV?u_2R5qOps>l$sD*Wl2KxCGE5Lk!xuWPv=Q(tI z+E~nL4<9M-<(T)q#>=}%q}w;zPj=S5s90?Xnmo{J|? z{j-6gkdn2PqkSYK3iLWQ`-5dAKE*-8B&uabDVMKWW52jf^Z;T-X)G3(TufUqW9We_d0iZe4En{worA5f|N zUGg;-W!1&W&3QA73r&xRH-2}6C1csOx#RJTUrNr1nbTn z0cu}sOtlbMHA>q`4p5aADC-}x`g@S@{(V>=SGJUS`Q|teR<^rsaib;EDU}NbB_t6OeN}H&j~m#fZbof{rq-ojj7b# z*@W4$G<9t#VG8qCT3Hul2mJ?i6;`fpw!JVA%;Mex$mrM#YG7&K<3qST}A^vIONl=H?!{nk1|@7CA1Q| zJH!q5QX>iu1}U!bp}*Mj;7kV(U-DuOvQoSsOtHt-XhHu;=a|>#={h+TGe?%|x@v_- z!pvft=_r?Z6Ia3l(-Pp{LVR}Umour7rnKG8O+L8g8fgNOJW;NQLPc@kwWjU^^G!sq z9265E&3vWjY5L~-+p)V z0xQRgyx@mcXZ$#7;};-II*y~ULMI6isU19q%p7K;4|^{mDm<#SRWHL6twV@^d$4ID zWCP@RlR_Y}$8pHn*=&YXd3*Ehm|P87GnVzeM%FiM2R4!>EKZ>i=^Ct{3705=UK!n= z>qd#hO-=I*ow~3qE-!2)|BBzzHqTCfb3UNjePjC2iW{=k!HclI_Qqi|5zYEL-sQ*W zbDUmUPjdMUDdlfRUR+f!6ucD`tu#r|R{`kebhZ68w1!n9{V@cvLMpB+bUa@=ZSR5{ zIp*UJ)U+`zXofKps5OVOq9kHlyny1uM)t+#j`)Nb9WeY0^lyLU{n zG3dvqpaW6yyn=Mpqz|LoF3>Xe+}4c(SdpzpKw-Rzk=a}Olae-7X=pj+wdgh81Qj8h;!*$n0mXF4gPLtnx_ecE$PV$}omVv5nB@4$9lD0_;xBwlX z!lT$8k2coWineL)0bS8s{ZGhRrV=sHILFoO*ZXy}Ikp7*)mf?<{WdFq*I+N=g17>6mOJqnmFTTAi#GS=f9tizg=znS^>YG9<}$T3GlQRM_j6!Z$L> z+(HOlUdiViVrW1e_lINdY3g*$*SKoNeqSX9ajM5=`IqxArezrwM+#r*@(g@Bas5op z%E_l7a-gg-8QCp+^U`)Chlx2C_X{dijLgGG2Z|8PTd~3q*WJkueQHICK5J1nT~?ez zqI$*dL^e;v5@*$a((yB-oQDsWDk37Dno-Ebzlyq8J(?I}WXJrs^`}rBG{%g7`o*yL zC~FkwVon~fjA#2eheYF0QMRetUcAs!?i`EAVwFa1Eyq_?@LMZ=N}5;>725N5eS_SP zz}-6k*~q2U*NbHAS47qghyMF3L?E=-IbkanEr4R%L9>iHR!&)mAyt$`KL3u=VTzE& zx9*xTPCg`FRaO6(WuCBM@Q7rFGVUBk25pma$m8eAbGCNXSSVAnqid1Ans2bFnMPov zVu{3UPk~_%u@Rlb<8LLa4hZiQ#HM6))F>E~Sw6zws7^x9>_5iZ#k+n%_ulHVhyJ5I zF_Li^c$(=P!#15*UipwLLA}ag%&txz_feG0RAO5pBN8{DQreRsXfn@6O>?UEo5U7I z7lkNF@cfzCF!5`tEcw^xFwG&oC;`J~W&HdCkG@@r`&H~zylH8E0Ta79X8scUPK#~F z?nqRS`6?g5_b&Ud9=6{2h++Ur(FuYSZ66bwH9%y^^`bs9d)s0S=i}52RbO`EkV+8s0>d%uG`Fd; z5b|nVwiU)HOP56p?7Z`qkYH}CIYa83@xYr5hw)(C^K$F#)LesiJowe~nnt6(7+mRX;R-E{ZKlM~~ZJVoqa%?vW-KFs* z^+VR`=n%`Gu{ftQkWEV-+yGgB-C?VCWnHz;LtEd!m&SfKze!kFz;5Eyy+-YT+QGag zBR&D07Vi61=y5_*DXY5BDr#ZsT`r$>)G=$T`l?D#0-@Rzb`hh=A>uy4d)F=J*ZWQ~ z4x?DvjEniX9`lP`MFR{a#|^PdO&c#if^Dg@#xtO3ODn z6xvLlL1abc)u~5bXmJ6Lv}@2{VDbQk#*7c8aE|+Zn8fu&pwTn>Dno++Q+bZHbTac5 zuejtN+PP;e#o$pSR{2tvO;OgEFp9l;Q8veI?AtwN=(68>$mMYYCie4d5Q%)yq7aU` zz0%TZAUj{r{z$;S&dvQYw9n{99JDhobykhbOz{0W2(wsU#}0bQP)XB|TOY$axx zAm;Mh%U7)pc?K5Qs;4xtZ>0OQ`RN+-yl)!{GQ3xcO>hYfnXRf2!m3>+Zqhz??`-=8 ztxH)`%f1g`K0MB~bZf9`8Di-hJHP3B`b(Ri&sjYN>ir> z%Y_2l@qFX%-mi82b?0lcR;w=|J<}K$(1KE?*FT)@3?(pc9|nMb7Y`SjWy!MI6+Ldb zE@>4#Z%%JvmfA#?6tF8;OP?3z*F!XUN&qcLa!b3GW_{SWvrt^hW)$PMlSvYpZBQ_C zQII*L;y=4hyO1!V&Rb_x?u5Q_1|{Y`iLLOJLvjoD360`hMc#u0~966eY{$GlYF^5nYW8Q6J) z`$Mc3!Ily~_iSxR-(25yZiIAtlMlV#w(((ix24Kyild#P{IhzBJ{<5=$nx*`YJq>z zbFrQLdJJ=>Pw{xY2bW0l#GH!>w3jDkH_Y9MW(>&q!;-zDZ z^XP_}IVKY&8{)}M6cU}F9X$Iy(r$#sNiZ>yj*NdBNl|4XacBx-eFD^RxCpO~BL+_^ zym%D#aBTU6HjZ{^e4-_rL-5%b0>>TyauIp=R%0*P*GJ`VOwR7ybmg5{CW7nA@?AO1 z5*%M(NO$HsB)7i{f!CQODGzzNw|krxs7W6ITyn9tIh)Z^w;h58zb31GWeyEVF5XR9 zythaQi(Xbg)^Nkd#;B9``4k$D-5eZZG>MxDPOw7Gq>L8LsB1E082vo4r(#Xs&Cr)8 z>Fqe+aC@Aq%bIjC{RO@A^ly~Vxe)7abV4AXwJGv1wP&M&g+?`sh6GY7lMCa}63bWQ z^l9Nz4X$}1FgB%|h$@($MHB>&`ZYJ4`Bc1RHnJ`wrae_q%2IIMt68-V@@^(BpC)E3 z>+XiNc58)t@b-lYyxNPE(s>CM1$77uW`G<_=flviHDn!9XalhyD_)z4?Vf;|b3l_lejGe52Pdv^L2|5aGlV`NPxilkRPwi&oP{ znx}}7Hh*Ob)bIh6wbm+|^!whwzl8D7jBOVnPVdL1jr-tkQChnC$DY>S(9QY~BF4K7 zi=BP{tmo0&p&PRLU*&6PBwJ&N3e5~3SiV^KUEz;tG?A3)C$nlcq>pCxSU$<+rApI` zw)Msl>Z75r);mSu%zQ83;MkeJ|2dJu@tBks3Lodps8|!Qyc=J-ve65D{FYo$|9eq@ zlkKgQMMRNev$kt#{hpJGuFP)lJz%bbJ=vXldLn%Mp~HHCO=SjRn?eJZmhy1vLlacY zG~!Sbv5wLy?rY9iQQ&(t)B9SBfTnzKVzx{1*H5Q-dMiX|xTL0uN($^35}Df{##;7B z(Rni4N+g!CGx^UtM?6TSWe(HZX+R#A<^)MIJq&6M<6|Z|y)s2_Cjq-ytuJdTIzGsp zCV%5FSl+a|r&m)G-!8E#R_VSE!fTCt=Y14GEkUpIhJU`=d;+z4${FClll35OH1;of zA~JiX;f~CDh^f@@eb<(jX~n?G*Vt#jK*SNtc!=RX2t=|ViaWw8$1ulhQkAM^$WvVW zmN~{JS+cyMaHwRaGF=O|;5nHCRO)lQr}vVYy{umSxn~FCcs%B2C+JORMk>iskbGkC z_7BZR)wg)=Ss&(mim$ODc6V{7`6Mv$>Wr7K6;_{z zu;oj=*QLu3@_*YE~a@V>v z^c71n+)Zu{-#(}r|5h)udHsDuCW7iEddb&jGo)7i_sdypmbE(LlvKz*I2M*yb&I#L zIg4R0FKb>k{%E#;9jIOnR{gv^%P}p$*27Wa3pM`@p@U1x?f`4-I|j19`%n0%s^Zb3 zMjKI>o8(y8*RP9tML#q&*xUXzhcPq5q?7e)&faz-G@9rK*0di+-vELON~xc`cXmm= zZwAs4zhZJ_kNowbBW~aITJF7pH0MdMal4|0JeScD$_I>t2UARKBm0(mOnCT@Uma$# z;SrkqLj!~zOzqzU2R*>!+DtWEMcavK=i1*7+Jb29vDa*YjBBcTobD;>CNhh_!;Y0F zJ&QhDgnsVB2X!3Jd3a7QdX#(To*xsQg!NEs;#E=NEYy)_~9H}>*7t$ez z-U{a0y0O>9Mbk-Mb3gCI><#5k#!xE>I&cIfA^KzS$QBC-6ChnVGqf*0wEaW_ZSgSp>! z=#&6yX|agjZ+xD|FtQQYB* zL|`ox>!p1EDR^QAdg4Vg9Y6=a7WDpg_i0-^d?rEQtKWgH;_L0^z=e~18VkzSkMtKfSg zzqzDVY8WM;4oardYb)+Zo(*Kte5gCu`dtcA^}AnQ75(!KjaHYDyYVh4!|h%VmAr(D zx+cAyzXu14GnT*p8TErPgC#hr$JF2bQJA*OS{6drRJpP%a>wm~$HExL{nxr}_xsWV ze>$)|4^+)Nc&~%W8}Z^h$H48{Q}x@zII*)c6fAW!i9|&88O}z3L{7_cQdidfmQVO? zOsL$eNB`MQ_}0Jb$EkfGYnu;2?f3pE6RTwcRF<3E_B|bxaG=`qM7^y9`@vwj*sSjAO$wd2$}!i|VQpEx7IuH%!6b73w$T)z+Nl zZ~0TZ|8(fv|F1Q}q=oYTkuwWnVK)+dGh^bP61I->-}UJp-G9UzruaXU#H;D-fp%)U zlN*v=f&QKji5d;qeZ1Ct^k3ViR$vfaR;D&ZZKnY$b=Wt+o6@q^RoyLE8y@3#OTE9g zZ!T@w_0y%6HeApzllaT}asdIemrQr07-a2_V?19Yoxl4x;Ym@Iy?nj!)+z}4qX7q( zPYB976?c)GKj^Zx)<}In{<94_8j_!{X=AYrPh(KucKC8db!m454J5Kk;I zJf!tN2^gMTQj!}1_z}=(nQvli{`F#r9l2cqmk_m`L_&bffvk}x^1{v{+-Ru<+|3fL0J)RTg3mD31WoE&yOhWIwWRywb-KfC`>n6`8UViUHb+~wS?eXJ?BJ! zwy7oE5r=S3_DOqxY8QMq7)Ny!OhXI+!;64PAm-o7dDvX**Y}^S{*#A+eTxs_q*3WU zRZ1lNsfBRfoqcOty8>I<+Kojg!@LBBBXt4bel>B`B$B5`|v?#hKHLCXyD{P9DA zPvsMB)=O5;(K%{TB@PEGspkOq;FaGj^}XyKew{}GQ_8||gs2=A!Hx9d>MkBpNiTcN zL}2V;^0ofKAL>r;{8nIp1486Z#>^l6`qu%JjPw54@H-h%|JVn(hyUpq$->26Aa)Y`^eZhj0pRTb2%sUZAC2RAywU##cL_^e6)d!-*so(&ESwDpc(DifE(Y5E$5s^_~^;6$y z9#lya8wpBELa4qw@@ZFi@waPYq;5>>8_|) z(?Zn;Zn51+RHWtJ0DDV~noG%89;iDe($D zIq%=@@;8@imwg7f)h^l|Knz{gxCkT@tkj`-Ta^frDuOQKz5CE<31L@!4;Ac_Ig%jEZ`pzO7+EKskCJ zHdv4j((&GxeDm+~C~%MOu%NV4@zTL_Kq`lrj8bQCZ?Xl5=Ng76JSke+d~ft`wFXa? z^nF{nAdI#*FcKyIQf=@EoGlvzoOniZNCnpO&q*NoL5>9CPVx4`IbawUkjeeG%cIF{ z`5r+0$3?-^08@ASes8Bbon%gTtQ{z`EPhSxX9o8k{iDyLz=;C7jytdkxS8ku_dWo8 zvAp!(mHz+cNE+to6<{4gIAPOR`Tuf~t-X7AxEwi+oYFk0mfv&`lozmKV#zfH@bG7! z1N^r(?X~}Eujxe(MmyTqcXqD8C#U{?;@j{C8?8)V?OpQ}-~k4IOZ8UpMwlct2Zp6k zNd|EEsIXY9q7ssw+x!9^z{ci#x)MwSnvU5TM!|GDo&r{ah%-Y7{`~;56Z+%#ppImP z=p&+kJ0#2$Fd0TUy`lZH|D3+V>{>e~Sjw};qg|2(k7mO!8!^lJ<>!CBSv&alyH6kp z`u}?@1S7QCA8SLnk^XQ8yp8FEf!-^4`rj0^_W+E-|4*Ml9%lciVb-D!mo`U12mji< z6d*qmfIc;1Z8MMr!nunpNlB&7a9CG+EgtUnW-y$_fSacafU^O@X!e49BMA1S?td(G zhW*(5XOR987M`Vv@?X~$-#TEEm;1U_((oVrIvA~`S)v7t&S0OTbBjWg=fTb!(VNvn z{tcERO!VcRZTAZ9U33M67#}(dh@o9V?4O8b-azi<&voIgtz8KDVe~L#=smWKR7QOqF9gBZ5fd+X$*0$M(F_D#nikxybO)mm6M2y<7Mj zF2Qsl_^hmvd-+=Dt`WZ*uyl#~axz!jwY3_aivO1S)XU(|r>BU6T$>b3F43iN2E-R` zOu(9s1M0fqo?AtY-0+YjJC&OGiT3%6x9TmX1?*F-OR*d&T#!b zt0Xc(o4WbQ`4Eb;hGFCdm1Y0$2lN?^4UaDCmsiJt5_TgJJ#=f12l$f=H^VJK;B}0# z`E+67m|b1J^<<@3MeWCPiQ>+kR4wiC9k9Yx<_6q++9oL>DYTQ#jzMfeYHPiTU1p#; ziZvePogdU&_w6c;x?n{~l~pWSRqL&niS2C8TGNSHoT4@0H~~$>A$tYv)nhQv9ssyh zD`y3=)!}SX=_xO+D~P%K1p}9CP}Heq_^~*lz+qSS*5Vai4{R&~D{xSz^etitp~)p^+C- zN34kN9gvW9Qo>(Aqx5fx@xO_`tf**TRc(!Q@7yyYLT9q8E9vWjq58QZJAg+2e69n_ zP3>!i08C(r73W<*KoQ|7&(6i7kTgSbuL^9Y?5aT+ovf}6Dz0^$$@#)*(T^ZlHk6&E zO*&d|R$5yFt0E%W=$6w^k)f6S34{ZM{5;r;H%g%7phrDiG-olXh@(+PhsEFDq61fh z2WLAi)~ry+1`zyN>{gaPrnO@8!F%*<3=N`wiDLvi4k_}Ey`i*CI_7MAgx5L}uLIw+~t_oQ#CrO`G zm^fuMH1#f~Oc#{7a&wK53M^xNxdmMO)>qf%lS1*htt^92Zh`Ln! z3#ne3Y!}}$A~0CV)|B|i2^$lyo^jf6AMBx`;?Rt8T{$~Uo6P^Dd89jGVk8dx#NkQ) z4zCv7@!^)OhEdXP?XX?_?l~FS?uSj8pd-=U=qb;#?_ODBL8$$b8hzwpbWSRq3))4Yw_9zR_Eti!K;;}@__pXnzz3)&! z2W!oYO-vFJb{{tZ!JN;#N4;-{36zooQY-`R4;s7`9L%z^${Jg(pQCsPCAl1skUSrq zA(g11qp4lM`CeJM338I@301Il?p#o91O8PlJ;+|yRMjO&obpvrd6;oMt3I1=%iX%0 z5%-wPHZq~+#HWhuPlk!#oUET4!#bJT?)~FkcHo&tt+%zOt=XZ*Jgv>rVjwhPegn*_ zMZq=^*cKYCff#WG`Mz+h@1yE~%|)T4z~HGvc+wRo5$y5zHSjcIZy8IJ z=H&Dcfl@^;GsM4@{sJ{bsE}Y_)#Mi>tEZCY+|#(wX3w%knt6`;v;u47t=&o=zqmGq zM4sqm_sP`_g|`~Jev6-8WRGtL@Z4&#ercjMHbWU4&$9BJRPXC|ejI6BA=}zCQbDBX z9$RkX60~Y9sH820?=2~K)@CZN1I7iXD;4WY4Kwcz7d5j&t<0SDz&*8^>{H<=F_f7h zErb8t?H^MMYF<(A$%+j!`f$GGoz}JrJTP!bxo2vRcpkbN z(-9V%HB0`vEy!;t`D#Ed$Ul$bhPfkGPHA7&bc%>_!@s|g7N>lq@FGM7B}{N$n~t}g zAgF3Mk79t}*P3;8YtvNeEo!G4ca|O#Bd+c|1!jfmEUS@|*|KW{H4>B)nUo}Q?)gag z?O{G4luf3XaL;hx2St)Iu1xp%78U(yy9;hSTQA7T9L-Huey)65LTFDSIy3(5vhd}W zmO~MrN&w3%Xe%RxiPUAyUB5W&%H9RlH&?yW=BPxP`~d|XOW-JqUK{IfwDhe7rgkvz zRxr+|zsj4S%uq_{UcS*Eb`VU-GlYEn;hmXh<{c&Jc;O%tzI6uQdMD!Jk68_b!U2~_ z!K6{soXB~AZfgA#<2XIbx zdIl#cVZV%mM|L`;`vr05u;0ta`f?8q@;?1_^D@rN$*JqGnd?qHZeU2CzdrV}_m*gU z53K@c@xH3s)WkSL8lOZ5;?dl)b$2Zo1**7_6f00{G3jh${Z0#x4(-0pow!|DDdN+Q zn_%^kN%aq!UsSVL*6L>g#-U6%%1ECrd|3eOAL)SnOH~ugH=Hb&@f`@!M!I>xc34bd zcQD6dduI&(wNC)}y=4l=6pwDYx4O`_IFX38G_(O`kKUrA+gUNf)~>PT(FCK8MqJib z>?w?y6h-WL$AZxiM*HR=>2h%6b9Grg94}N_@Xa5SQTcg0GyCr8-ACfL1FO@Yuydz! z(I7xj-gSzJ8b`j$i#cAuf7+anTgCb~?i~0GfgRdOZ`&-mw%r-xiCb!q?bB>hJ7t{1 z%*iQhcji|FLqWE^-nWUNLxQa|#fsDR+|Gluh{o)_g^KcT#j-wt$#_~BMtv&(i(+Cd z`JqT~t9SofckSJ3=6w5A+K!TuDFtvi;Cou`<<~7bD$NV*Y!>`UM#aL1H4NNZ;1Mg7 zR8})~8P;$uGhim8_Gn7CbB?{A_n>bVCb-jHbfzIasp?fSgDQfDwTSBG-%ld`HR)iZddCi=u2b3*yr zH8oA^thx&B7(?alh&}tz>0r28Hh_Qpn^a63t=^-{tHf6rGb_Xj0(L?)PYQN29ZKZm zy$v!0HptiujuI_(c9muIy|+@lc=t)Et$$Wm;wGO6&@v_`ovc6!Bj{#t%b~kJ*LHfh>E6VQZT7^t63G zfkUdlYb9dx?|216ALh8qEnK5FF-ACPs0JqGY)Ln}^eE8PoY84wmcyn7MlaI85|@!9OxuM(2{ zy4KcbFu%Sg*n=}K`0M3ejs>?=O$^M*6>tPM8tb;D%B0JEVwE(Rq^;dZJy-(nLbe|l z+WftutV!Yu!i9YR7k=k@L@`>>@l><8^zOW=X*0&Y)cwZzrZ}F*$$|&K3w(#k$9hX2 zRaIGSvx7V62kGN)pTQ}}lPd-?jTL=7`?lKK`liunPtA<4!=`^wa}5U1F0KG{@BO2R z+KIT6-t+!#i+AnJ3}pf9hZZM4Gx#3X4OV;NTdDF#yF$G|cl}fmKB>WucnHqUrk({M z(25pABBh&dG3bU{ze!vx%+%%6gBZWg8=BLeJ&Sp8+$Q>Ep^XLu+K3ncyL4;wea=5a1gU^gw*(Je_tE0IRhh+l>RrI??hrxPAZ8Xi5(98 zV#p(!j&m3=+$jo+M_5_SGGO_dqtv7w5dq6FS5!a+zJ#$~tRJe!1P%*v*;_NeDR70F znN?aNJ@Q?De34$CprqtRI0Pbj9N2{S1*l+FptVn^vA(R1V{5A{gW;9d{9?)()@$0E z_=X@Y#_p6u%1*c6EA;v2E?*awpjo^pY0HDh9qGe9+yE^A%(54llW&TOpM8z&k?LnV z5TKI!>_UoV_N34A>B}cxj%@_{Z|)yz+%o01it4OzvcAy#o}Bx=^yM%KH(O@74z^2! zo^OvjcB+T;F02;iKRgaLwQhL$W+sfPGmz~PibYl~bDq8cqUl?R4mKNP8k?GeMCzy1 zn>Rlzr!`XfBHRd;U{%6EBYv)A$<+lVwQMCHPaz)$hgccxnklp2(JC}}1@v2veR(%)VckFX;XT|WeqToR>vF~9rVEDCWbjF_hu>5r|JKD56 zi>$4EmUw@8^%osv7?RtDNGXC!e>2AtR<2=yF|0_g`Y#4@=>5GDwC=;;+c^~(mp^@_ zVt*UMyZD^=hIMJc61oDHC3bG;gEmj3|1%1OFiZ1G0QrL4f&!!CN?->x;DF7~pg_F) z&8@|;9iQiy%F}P^_oW+Ay&^uA+QNBAxM3Usgx&>5yPb8J;3Kl*Ca1I#iNpmQp(>jD z0gdKA0^m*we#);c+pl%XP5Lj_aYrCdYpuf;t_(u8IdG`?Ydacz7bg4hny>3qBdi9_ zpl2W+^77kBf7WKi2>SDi=-=tfo|fN4rUO^z#k14AwBMu)qrheo| zc8#Fwe|f>p!|{d_>VN$LnVS0mydVLO;OV2TcjNMPpHm)w?v6LyolkiLLPw7u4?KpD zS3}4jJ*qOkfr|x*MSl|;T=&233Y~QHu)ls-S@FpJGk+PMJ&aIP-aPQF$pg?q=g%1F K7M!xX^FILCwxHqw literal 0 HcmV?d00001 diff --git a/input/kinetics/families/Surface_Dual_Adsorption_vdW/groups.py b/input/kinetics/families/Surface_Dual_Adsorption_vdW/groups.py new file mode 100644 index 0000000000..9de89db724 --- /dev/null +++ b/input/kinetics/families/Surface_Dual_Adsorption_vdW/groups.py @@ -0,0 +1,271 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Dual_Adsorption_vdW/groups" +shortDesc = u"" +longDesc = u""" +Two vdW species reacting together and abstracting a functional group and then forming a single bond to the surface. + +*2=*3 *4-*6 *2-*3-*4 *6 + : : ----> | | +~*1~ + ~*5~~ ~*1~ + ~*5~~ + +The rate, which should be in mol/m2/s, +will be given by k * (mol/m2) * (mol/m2) +so k should be in (m2/mol/s). + +""" + +template(reactants=["Adsorbate1","Adsorbate2"], products=["Adsorbate3","Adsorbate4"], ownReverse=False) + +reverse = "Surface_Dual_Desorption_vdW" + +reactantNum=2 +productNum=2 + +recipe(actions=[ + ['CHANGE_BOND','*2', -1, '*3'], + ['FORM_BOND', '*1', 1, '*2'], + ['BREAK_BOND', '*4', 1, '*6'], + ['FORM_BOND', '*3', 1, '*4'], + ['FORM_BOND', '*5', 1, '*6'], +]) + +entry( + index = 1, + label = "Adsorbate1", + group = +""" +1 *1 Xv ux px cx +2 *2 R!H ux px cx {3,[D,T,Q]} +3 *3 R!H ux px cx {2,[D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 2, + label = "Adsorbate2", + group = +""" +1 *5 Xv ux px cx +2 *4 R ux px cx {3,S} +3 *6 R ux px cx {2,S} +""", + kinetics = None, +) + +entry( + index = 3, + label = "CR", + group = +""" +1 *1 Xv u0 p0 c0 +2 *2 C ux px cx {3,[D,T,Q]} +3 *3 R!H ux px cx {2,[D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 4, + label = "O=R", + group = +""" +1 *1 Xv u0 p0 c0 +2 *2 O ux px cx {3,D} +3 *3 R!H ux px cx {2,D} +""", + kinetics = None, +) + +entry( + index = 5, + label = "C=O", + group = +""" +1 *1 Xv u0 p0 c0 +2 *2 C u0 p0 c0 {3,D} +3 *3 O u0 p2 c0 {2,D} +""", + kinetics = None, +) + +entry( + index = 6, + label = "O=C", + group = +""" +1 *1 Xv u0 p0 c0 +2 *2 O u0 p2 c0 {3,D} +3 *3 C ux px cx {2,D} +""", + kinetics = None, +) + +entry( + index = 7, + label = "C=", + group = +""" +1 *1 Xv u0 p0 c0 +2 *2 C ux px cx {3,D} +3 *3 R!H ux px cx {2,D} +""", + kinetics = None, +) + +entry( + index = 8, + label = "C#", + group = +""" +1 *1 Xv u0 p0 c0 +2 *2 C ux px cx {3,T} +3 *3 R!H ux px cx {2,T} +""", + kinetics = None, +) + +entry( + index = 9, + label = "C$", + group = +""" +1 *1 Xv u0 p0 c0 +2 *2 C ux px cx {3,Q} +3 *3 R!H ux px cx {2,Q} +""", + kinetics = None, +) + +entry( + index = 10, + label = "O=O", + group = +""" +1 *1 Xv u0 p0 c0 +2 *2 O u0 p2 c0 {3,D} +3 *3 O u0 p2 c0 {2,D} +""", + kinetics = None, +) + +entry( + index = 11, + label = "RR", + group = +""" +1 *5 Xv u0 p0 c0 +2 *4 R!H ux px cx {3,S} +3 *6 R!H ux px cx {2,S} +""", + kinetics = None, +) + +entry( + index = 12, + label = "C-H", + group = +""" +1 *5 Xv u0 p0 c0 +2 *4 C ux px cx {3,S} +3 *6 H u0 p0 c0 {2,S} +""", + kinetics = None, +) + +entry( + index = 13, + label = "O-H", + group = +""" +1 *5 Xv u0 p0 c0 +2 *4 O u0 p2 c0 {3,S} +3 *6 H u0 p0 c0 {2,S} +""", + kinetics = None, +) + +entry( + index = 14, + label = "HH", + group = +""" +1 *5 Xv u0 p0 c0 +2 *4 H u0 p0 c0 {3,S} +3 *6 H u0 p0 c0 {2,S} +""", + kinetics = None, +) + +entry( + index = 15, + label = "RH", + group = +""" +1 *5 Xv u0 p0 c0 +2 *4 R!H ux px cx {3,S} +3 *6 H u0 p0 c0 {2,S} +""", + kinetics = None, +) + +entry( + index = 16, + label = "HR", + group = +""" +1 *5 Xv u0 p0 c0 +2 *4 H u0 p0 c0 {3,S} +3 *6 R!H ux px cx {2,S} +""", + kinetics = None, +) + +entry( + index = 17, + label = "H-C", + group = +""" +1 *5 Xv u0 p0 c0 +2 *4 H u0 p0 c0 {3,S} +3 *6 C ux px cx {2,S} +""", + kinetics = None, +) + +entry( + index = 18, + label = "H-O", + group = +""" +1 *5 Xv u0 p0 c0 +2 *4 H u0 p0 c0 {3,S} +3 *6 O u0 p2 c0 {2,S} +""", + kinetics = None, +) + +tree( +""" +L1: Adsorbate1 + L2: CR + L3: C= + L4: C=O + L3: C# + L3: C$ + L2: O=R + L3: O=C + L3: O=O +L1: Adsorbate2 + L2: RR + L2: HH + L2: RH + L3: C-H + L3: O-H + L2: HR + L3: H-C + L3: H-O +""" +) diff --git a/input/kinetics/families/Surface_Dual_Adsorption_vdW/rules.py b/input/kinetics/families/Surface_Dual_Adsorption_vdW/rules.py new file mode 100644 index 0000000000..d443503da2 --- /dev/null +++ b/input/kinetics/families/Surface_Dual_Adsorption_vdW/rules.py @@ -0,0 +1,25 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Dual_Adsorption_vdW/rules" +shortDesc = u"" +longDesc = u""" +A vdW double bonded species dissociatively adsorbing to the surface with double +bonds. +""" + +entry( + index = 1, + label = "Adsorbate1;Adsorbate2", + kinetics = SurfaceArrheniusBEP( + A = (1.0e13, 'm^2/(mol*s)'), + n = 0, + alpha = 0.0, + E0 = (0, 'kcal/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""Made up""" +) \ No newline at end of file diff --git a/input/kinetics/families/Surface_Dual_Adsorption_vdW/template.cdx b/input/kinetics/families/Surface_Dual_Adsorption_vdW/template.cdx new file mode 100644 index 0000000000000000000000000000000000000000..e02b9d36c29b80fd7cb2f7972572a16c63cb98fd GIT binary patch literal 4634 zcmb_geQX@X6@Rn4=iB@6M@m9MTeaH;;v^1dpYz!xF*vr9OCXYyxL^|3$=Tl6XZG&Q z-4X0G&_zOx`VTT~sacNpoWjS)wQPG^pAxPEA`GBN`*{Vk)omQzOS*l0ELKZ zO-0HKvPc*#Zeu}RsBJ`TJ4CdGoAnU2ENC-y9T1%mb*4raRoFCXO6{jN8Eb^==eg%& zu7^y6=$9Iqc#=jzc`B-rr$GUEeuWISGETa*#%U>o3Pf4Za==>wu@a&cx+WIOSFs4+ z3SA63&1_)%H&^_W&buUyB@fWsC`{8*SjlC2+LNVcWeZyTTo+GBhQUJTzYmN6wdd0* zXG(owgeYk{2kl~dFm;}r0qRL->;jqN7)zAoKQ7vTwA-iuHT`!zr0vv)1IzR)%tb{n zFwzkJct;9#)mV=@*Jg@FH>pW!?k_7VN3irOSigw`d1R*fP{MjXaw8@=cE-*Y*;;!x zR?lB>2=w62TZ*oV_3aAVZABp zu{)W=bHebH$Ve376^^nSLJ-ktfXyynx+z(lUnNI|U)WwG`QQ(}TE`GXHg*j@LQ_#(@WU>5^1M+KbY0mX*H`02U(=2i=OP$t<^yas4{XRX;@(QhHxk?4KD3w;m zK25Y40g#|wi}p*07}=z>>(JixWVu~m>i^3N(vLZs+vM+SdvT{6Wbb_EA@#c_56iyR zk?wxk@Bi5&ed?1R>?8DVyKhwbSCio`FiCnmc%;ihZ7{=MOEsc--AwDiB_oR|J)?*C+-{ul?#U+3vxNrwA2_aj)o7dxaD z)}Ir*D}?n3cT^!*aMb~DZ1T4k@)er^>sV$k*1d#`l!GNgYyE`W4+;UBX*nA8VBhYY z1xT$Fcf%=nh*PjfI0chtrIt8_%}CMRfzNoNF4LzzKsQhC zQYUDWy3~AFoxc32yqQ;#;r`PP^vP{|)QMA_qHhu&s&pz|YVMbX;l3FV{i@wgD)4}1 z=HkH%^y{697t656)#Ho11oo{0yGk!i@O1guCgs5%lR9+C2RztVW`5Y$dtnayQFki7 zS1njHD6qE(>?$4R%a-g@3%)9`|}*;hMV?bzhBd*;ysTD?4-c1 zQjTx=+ddUPIw7!oAMTMlbcj?036`0QZ7*4n4(k97*NJp|Dbp9t< z0`7=Ecx%OAIBaGx&d^bR+%_49ei#Kqv&SLzT3Lti89TE}jqW?CUQQgAuUkO+2B+R? z?#E$$dHWtU`qi_->IPx8N=HzCyk8cc4Fb9=ukt7M|2cxZ)WZ?vUHVE#km0WJVfXfo ztL+Cp*a?AMrB@?(I&t-+1jA1+k4e469bkW+S7X5Kfrps+P2x9j55LJ~u6H3}*HDf7 zBi!-XMU%%J^~{;0;?BuGq@+H1Jg1&H`-B)>#&3)bJhc4zx~+6OPZiU-EUv(O=e5Ri zg+hA3v8@Aq>z%o_ Date: Fri, 6 Dec 2019 15:51:30 -0500 Subject: [PATCH 21/28] Adding in Surface Recombination Single family This is for one surface species adding to the double/triple bond of another surface species causing the second to become double bonded to the surface. This is from "Mechanism of Methanol Synthesis on Cu through CO2 and CO Hydrogenation" by Grabow and Mavrikakis doi:10.1021/cs200055d --- .../images/Surface_Recombination_Single.png | Bin 0 -> 9808 bytes .../Surface_Recombination_Single/groups.py | 162 +++++ .../Surface_Recombination_Single/rules.py | 28 + .../Surface_Recombination_Single/template.cdx | Bin 0 -> 3884 bytes .../Surface_Recombination_Single/template.eps | 603 ++++++++++++++++++ input/kinetics/families/recommended.py | 1 + 6 files changed, 794 insertions(+) create mode 100644 families/images/Surface_Recombination_Single.png create mode 100644 input/kinetics/families/Surface_Recombination_Single/groups.py create mode 100644 input/kinetics/families/Surface_Recombination_Single/rules.py create mode 100644 input/kinetics/families/Surface_Recombination_Single/template.cdx create mode 100644 input/kinetics/families/Surface_Recombination_Single/template.eps diff --git a/families/images/Surface_Recombination_Single.png b/families/images/Surface_Recombination_Single.png new file mode 100644 index 0000000000000000000000000000000000000000..db52a381d1062faff64aa6cf95971a3cf63930e7 GIT binary patch literal 9808 zcmdUV2{@GN-|%C}Qj#TUvDJx^H3`{Uq->S!8C%w}#*BSXog{}zg~~EY(LwgeJ{>gK z$th(FGHEc)h{0eC@BIv&^FROV{jTf1uJ`+Y*Y({lbIIis5!DnoZ&Fi#X#BgP)Hqp3x}?2lKEz?53H=d?rg1mzR&*O1YrZyA)=e?^fn!gstPiJHnGhPdfHZqtq{Ncb!>w{2 zg=s-h@|8X+)Ywv;I3|-O+u5RYGkn3BepW|Lo zR({GNV;5IjjVf!JO(M1$wuDy^%Qk(&N=%gSa31-gx!cHP8XNPp3%`r+bzLIrRS31q zoLeFktbt-_3ggJ9i!b^21MX<)f4ks%urrr4v89;<%25z>D%;123`i|1EGVe0OB~kK z_YbWfYI8-#-%|9+;5a>cL}|KomVB;qDNG-;Ft(2~rZBECk2Fr!HX!?GB$B>z1EpnE zzb^d+pHxHocIkUB&~e<1DrPgjL-)`R&6z+5ns|J}y683zAqcGwhr1FCN6Uv&TtC!W zKE$n#lOvJ&xr%yq`a%!KmTGd}UpYIKckeX>%@G*Wecu)jA4s#E<^>=|wH_M(`UD(X z#Fnb^F*`RS@Ae`mC8N3;zWv{DZby4%T%h=Y?YBo*!BVS&``=n9>XQL#wkFoZ;kN^t znjHomn`AQ1DFRsYI6Y z?8{l|Gvp6Bi_W$k8DL5;;w=U`**D0a9Y0 zs%c%hr#Vk&P-J%~1mMawP!VEVL2Q+BgPSH}tdsNt) z$sio-*Xj%IkWR?8r9=1v@3JGf^ya=e5ROET@ax8^;m41WsIh#@QY5fxqy)|WaUW%yb@>Fu8Fmo zUj{#9-G56WCTDY8Z|3D8)y}5iWFS@d=k>IAue1(ZS(iNTHnZK!#czLYWU`{eJ`)tJsJEMl6a5b=}*jmTa9+!S<;U+=qM2f`tSSgHTlBGW9NjR%5baXwo>v1 zTczT3Rg4MtcD$yjI4_iwA!t)JmYZhU32fVM*dpWrFgt~j*<5+FvS=M~Dd#6Ow_j*ofZe%P>8Gl4R^yw7EA_6-;->B-; z)aU(4)DNJb?h`8YO2J06po5~GoYzyUhPl$f?Q5(X6*@Ks97`cRK}>kD{a#p2Mf(-` zjt_>TjR7y5oyJ}h(prdCQlV-Il&)B>i$22@6+=FrBhURz<)1$g==I(G;>+t(ZC`6w zix|v;Hut39XdqS%uSGTpU~1e|Dfqq3d%c*H($#A$y+>Wdb>ycz{}#zrNv_%zWQvzEWST z8BjPyWi~RrQF>mir})eBot!j!H|jLH7vAY-+!BJUO?Bk_nvW(c)d* z#rOT3PkVHmr2E*scI8k_-gMkR6n2-3q{##KF3SoZeT?Kq)JWW3bPRCL)zPU~BNrhk zwqTuqj^8eXx=NTEJTxYb*M6g4u2arQfQ1^;{6L+kBKe-A3vv*a))c%grEVzLH5NWl7O-`Js15%ATK|z2ll1qYEM*?Tz^DFrm<8akQ z3Lg%fHxwUds*N;xdF@(k=e|x%Cd`FT1jow2x{E(>;6y<|!CMkWy5zyYCfP)WIkEvu z3N_Ng< z6Z873o0_zROJ6dX)b0UI&KnS9mAdY%0M>g*-pehzQ>dc!*e^dA5>TwamR;+eQipO4 z5KNNyQFz`G9(TF%rqjH9@$+5@-HI~=^}vT_W3|gtd|$LYejgMV9cM1D>Z2Un$mVio z^!AR9Dd98)E%ns;?5;5eM%G16l@Btsu2JEJpq+>4FY1o1Xw^QjH2IxURg$Uk+i8$o zA{!{W4dH*v1tADU>5KEhjF@=F@&yz5@L@8!%2`}c{^J*50&B_(sjopoLJS;jxg)_> za%J;&RO@GZZpC1zX^mu@!8MmRFgY`$#hEElDDcB*RKe78ZLw^nNMO5XY~az+)akXn zHF34rMd~HOKwV)m99g^xDE@^DQ^e@KAe0A9QFN!ie0q_rPhsdzeYT&=-$Ic^vnqc` zE?YPP#?Z6_-CAqk`yo=fmhwa%V?FdSDBWZnR={_8Z>V7cbcu&{%`g+2Upcw9<=FYg zxrOqfS9x>(mGHK6)HOYE*z=q77Tdi+shwmlYoo&2 z?!8hgpUnRNxe{2DJK~N*P(eG)5Xd+8Wzd}a`-N17sq)HnWIc&4vJ<#YkD!K@aclYe zXX`Dn4Nm*kvIq{J8dYix(XT`{2XwTnRGx$>@jnPMfcf}CB0H`buCA;sROI!Cr7jo* zI_byI41*$>s{zqWPrTSCC+?w-(Zh9P=K*)4jC4Qo`X<^n?ZvBhPn4_dpE zFLdTx$Q{N+EY6GIyhLExF!$SpI0y=?4hQY!yhSDppULc6h#WS1QQF^JdbViM7q;J< zXG$>%``NPokzJ)(z$G}|FfWpB`#ckikD@dVm_qS;l?5R~23)A=kIhw5r6A_}`sNcn zJOmmLZTyen?n@~yBdBd05R{`coZ);p`4-8ufm>o5+hZMf+hnK$`=ayKY@A*8yzPT} zW8g>-xYK!%1|ih3#yVM5#QT`GxYSN0kk-#JELV127Pe{D;!aHYzm$Qoq!3U5E#9V3 zsv>_b4z&Ad3ci;*izsOO=?B#D8ruFF)Lv(>q79A?f+yXK@?UP*zEcY~BLre;PQj2k zC=7AzKw_`L(fnol7;p|UWl#G(D;P0ow3CUv_56=s)VVke9DDz<-me^v{o8?r*H-iZ z)As0A#aR z6I5NYD-d2;MD*H$8)R}d_Gs4W9DnsI`7xlf%B9ou$VO`>$3oU1DA`!PM91;yh`5b4 zDB`|MZ^@0Jz#nWDFFK|?ENxpc(IHJtjL6Xy0K)|y!S1f;mw(p3Mfa<8e)12Vdw2Zb zEQmh>RS)zv0f`oY5Ec?lU#Re`s4b?{N?`~z6#z|Il!T*D7}!)2Ei_yb% zcVkA-Hgf0PHziJwfFXjBjBUAdE=AOseW9udfCC?p*H1<3h$>4- zJ!R1kh$y1hk{7=09R%D5{Q-DrNdbp~3xaz>Ap^6?*g~Bckezcr{9HsugJS~)txi29Yfc<^lQ zlG&+q`G;MzNL?5?yP|gfA57+oMdtLltdz%fqwE;%B=mR>$AtJ=3=p}rM*}w$ptG)P zy)md_4k&EoiNcx8?9-8vd#D)czEx(xey5d1VJek6Yw;`OoA)v((B=?KdMs$a@r)|`xxyREDD0XWiE?H=sKfdcD&F3K;JKbjAJF;fTU`{MS&Laq(vTh*KAq76TL;Kb zPq`Ttn&q&+<7V0x*SgGMjmh8_@9F9D98WB|y^eR~7gK^HdzC&RWDvCtN@I~@PBTZ= zh^TXe$mlG;{dS$6Ghx~6C;bO#E6QQhw+Yoo4o7YJ+_AHfd^Ql4$d zVFQOsqyMIDsa*iPUooEKZTi`Ek1^I_M4u8;J53))RkJX)Su%oQuqH~4Vc8P&IBs>{GJ_XFy&miS zB6dxjUtC3HW@09&rprX!oL}6YBUfRSWKixLgeV!KhrxFpB&P{L6 zsVG0~+Po9-`H7zBarUtgv?{kA1Q$!sls@cwDv3!KRW6srm!_ zZ8U`S&4E6W`#?bP^hk_ZO;`ZVEfa#LW)aD!uAq=u@3(2nwou{vY(3_gF**TYaGz0mJU;b z9=vQ+i%ov)whW+j98f^w&BT=$Z3TOvdx!gdDj&UwIA|``#$I`OgZ*<@$s-#QftF4F z8xvrIhd=&PoqLxOIN_kvpJc*~t621Xc7VmwmTN)Y3Y^H7tZYF_J&eIzDu^)iv+sfT z`Fq5Ag2V#uqW}BNznA=PQ7=;Q3mtt8I@>xK4J`U3$fq~V#g{xTJD9iBohhBw!-yQ# z9d@Dj*`f8=Ik{Cx! zwQO%b8KsA{wMGoglP(h)04**T;p!o)b>K6tqr=piwQN67VNbAyl{Vf(3bvS>Jw=HV z_od`)9$2<_nMXy(NK-?0zl@auP3ESrComFZs%f$)aPcKVV6kAc?jbN4GVH|r#Njrl zW_7h61Kf#?*7}*2>4M%oxD%3y6prr8y(9Mg!M!+;TUJE^Q^M(IVpR;fMN(@j{wV$i zas|+2`RmY7dvK_vNzuXQ4?5qqX`ZjLUv{5Q0+G(J=_RdGHOuA$X#VO+RTGbZO%puy z7hr-|9*9%UAqUHz78Fe3G2YZ?0Cr%#a*2u0ZpP;eu>P-luG47%=*(SDvT;H$Y47fG z!xX_Iwy{F_X@Is>+0$Z5gu268J>11$VVfRUc6X0ad^0*d`$p2!n;Y~4QWvR~AmfLs z`qYabbq&&Xf$t%S;eXDvj$mNR4oLz;_djX5qx=qXNPF+szC9x1&H|yjd10E#@DA`F zUJdtDML0@S!7iK-akYM);-%>Ox;_F?nnJ>UAd?rVlk(_*3`xlyn5MStcfSujadh&l zmigMt0^D;6TW75=zVpZXT zs=e(=bQa%R=JxVrY9%qxof;;=a{dPy}FpK4nj|sEW?=F~B=ZvFp-UrK1 z&VqW>K);byVa~~yh(C6UzthjeF&SSH2Yb^A&~gJ4gax{A@~&N3nV-qv@Cd$JKBNAE zICjA5jz>Qopf7;nf!-@~trSeXy?)o(K#319AZLRliDaZO*2t~(;|^0i`q?w8hV0d8 z+E_h3oL~z)Zs1Cld|Y^pw2l%?#Z35)n*ds%?>aZ;ZXksNQtZm$l4M4!(ZBuAV>*dd z@)r*@VS6sk&uu4%M_gfE0kHIGpcO9>XrNoKKb%jekK?7~#cJ%X%>DwnA|DhUDo%a{ zD`0FRc-;xk7f1#6;{-EVrApqX&aS*_^2U3jnFLsYY2!dA$E)4#tvv50ny4dHBsgjy zVtA$rE#-OqT?uv_J;!zQPF_Z|5DcbQYxxqyq^tbS5?ZU;ssn zMty&6&c%q{_O4n!u4d<_QZ^n>4zJ^p0?ViZmeH_cTBYBzp*xSoMY(Qw5xmcGG>mTt z2kXjNd`8C3z$RO5wQ&nU;Ag=r9>%qt#;|N>1BOoHU={Z_H^Ns!wN~+_y?{0e1-8U+ zckRT>iVP_GOh8`(QB6#GS?g$GPn`+b9aq`+f;w!prZ&o8hE`5D%oI+|-v|zJjR&SV zx`=Q}z4u(@2-K_Y@30m6N}pxejzcl(%PVn9ksQAvdaI=1HCN+)!Oh21d#dCE@9M}(>8if1Fs#d1^+w( zr94-%HT9ON9kCyrU07g|hlxfp($WNq3OKLw4Lf$IhI}*%dDL>JL1Fx|?76AhbF$~a z!&{WuE7gA)9qz|NW4OYZNOygis0B(leC`8FDXB3^o}r7U;L+3*HBA_j@18S2b8;kW zegXdGxV8ZXcQRQTAT|2w(fa0+FGYaa4>xcZ6JbaU8C|Vfc{;IH39DT%o)w@QFA)a4ugPz;<|^ZD*5Q3*Nhfa|~nb#mh|G zjB*hsA1(5w4NC4+fxFb#_1c}+@3v-1XxIx~3-@4yB)a~EE}XcBdf=3}0t>&stUQ?Htb-~GL zVFZIP8O+8?ug(L{p~Vwz_ZLj+x~Bk*OrxTUz{DuEFZ)B!%9qHV0Oj&URPMi0*#k2_4c9s2b$`Ls1)!z(7t@l15A*b>fvKbht-r+HLMOF z);_AHt#(*R^{BS0YF?v=#y>Xr1-ScohX0>843G-$fDLh>{oQ^1 zy-oy#K}R%?g{f;QXsIe3IigX^AC(IhOKdDQ^FVp{LdV?$+&q-jlvQPn&R;yObXZw! V^YG_)aM}W$HL^HWe8T1We*tsT$E5%O literal 0 HcmV?d00001 diff --git a/input/kinetics/families/Surface_Recombination_Single/groups.py b/input/kinetics/families/Surface_Recombination_Single/groups.py new file mode 100644 index 0000000000..71857262a8 --- /dev/null +++ b/input/kinetics/families/Surface_Recombination_Single/groups.py @@ -0,0 +1,162 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Recombination_Single/groups" +shortDesc = u"" +longDesc = u""" +Surface addition where two single bonds combine to make a double bonded species. + + *2=*3 *4 *2-*3-*4 + | + | ----> || + +~*1~ ~*5~ ~*1~ ~*5~ + +The rate, which should be in mol/m2/s, +will be given by k * (mol/m2) * (mol/m2) * (mol/m3) +so k should be in (m5/mol2/s). We will use sticking coefficients. +""" + +template(reactants=["Adsorbate1", "Adsorbate2"], products=["Adsorbate3","VacantSite"], ownReverse=False) + +reverse = "Surface_Bond_Fission_Single" + +reactantNum=2 +productNum=2 + +recipe(actions=[ + ['CHANGE_BOND', '*2', -1, '*3'], + ['CHANGE_BOND', '*1', 1, '*2'], + ['BREAK_BOND', '*4', 1, '*5'], + ['FORM_BOND', '*3', 1, '*4'], +]) + +entry( + index = 1, + label = "Adsorbate1", + group = +""" +1 *1 X ux p0 c0 {2,S} +2 *2 R!H ux px cx {1,S} {3,[D,T]} +3 *3 R!H ux px cx {2,[D,T]} +""", + kinetics = None, +) + +entry( + index = 2, + label="Adsorbate2", + group = +""" +1 *5 X ux px cx {2,S} +2 *4 R ux px cx {1,S} +""", + kinetics = None, +) + +entry( + index = 3, + label = "C", + group = +""" +1 *1 X ux p0 c0 {2,S} +2 *2 C ux px cx {1,S} {3,[D,T]} +3 *3 R!H ux px cx {2,[D,T]} +""", + kinetics = None, +) + +entry( + index = 4, + label = "C=", + group = +""" +1 *1 X ux p0 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,D} +3 *3 R!H ux px cx {2,D} +""", + kinetics = None, +) + + +entry( + index = 5, + label = "C=O", + group = +""" +1 *1 X ux p0 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,D} +3 *3 O ux px cx {2,D} +""", + kinetics = None, +) + +entry( + index = 6, + label = "C=C", + group = +""" +1 *1 X ux p0 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,D} +3 *3 C u0 p0 c0 {2,D} +""", + kinetics = None, +) + +entry( + index = 7, + label = "C#", + group = +""" +1 *1 X ux p0 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,T} +3 *3 C ux px cx {2,T} +""", + kinetics = None, +) + +entry( + index = 8, + label="H-*", + group = +""" +1 *5 X u0 p0 c0 {2,S} +2 *4 H u0 p0 c0 {1,S} +""", + kinetics = None, +) + +entry( + index = 9, + label="O-*", + group = +""" +1 *5 X u0 p0 c0 {2,S} +2 *4 O u0 p2 c0 {1,S} +""", + kinetics = None, +) + +entry( + index = 10, + label="C-*", + group = +""" +1 *5 X u0 p0 c0 {2,S} +2 *4 C u0 p0 c0 {1,S} +""", + kinetics = None, +) + +tree( +""" +L1: Adsorbate1 + L2: C + L3: C= + L4: C=O + L4: C=C + L3: C# +L1: Adsorbate2 + L2: H-* + L2: O-* + L2: C-* +""" +) diff --git a/input/kinetics/families/Surface_Recombination_Single/rules.py b/input/kinetics/families/Surface_Recombination_Single/rules.py new file mode 100644 index 0000000000..ae8982337b --- /dev/null +++ b/input/kinetics/families/Surface_Recombination_Single/rules.py @@ -0,0 +1,28 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Addition_Dangling/rules" +shortDesc = u"" +longDesc = u""" +Eley Rideal mechanism for a gas phase double or triple bonded species. +""" +entry( + index = 29, + label = "C=O;H-*", + kinetics = SurfaceArrheniusBEP( + A = (8.97112, 'm^2/(mol*s)'), + n = 0., + alpha = 0.54, + E0 = (20.9850987, 'kcal/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 1, + shortDesc = u"""Default""", + longDesc = u""" +Reaction 29 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2 +and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d + +E0 is Ea +""" +) \ No newline at end of file diff --git a/input/kinetics/families/Surface_Recombination_Single/template.cdx b/input/kinetics/families/Surface_Recombination_Single/template.cdx new file mode 100644 index 0000000000000000000000000000000000000000..fec8e122e77001997ba2ddfae199e929cd454042 GIT binary patch literal 3884 zcmcInU2GIp6h3!mwmZACr8WEng2KfDZK0Gd1%XAW(4qxtghD_YC~VuI9hmN{yQ^Ka zNhdxS?5<1;hCu08pq45V{{lL_@I% z1uP@&ane?h2o+$nh(sX@SW3295_Kd-=?dHuL0yMFu^D<1tAYAC?D-4zfUW_2sen#z zP{7Y`0R{Zlz{l@Npkb6WsN70J34-#4P(T^MDEUugSr@k(9aJV@#*i+$n1M)i>&l@U3!y57${WyT-JQBBw@jgjSZ%q8f5&IjkO7jQf14v$k~WIHq^K(VPeeV2JL0ebDd*H=eg^^D4x@#%a8TLW*nuzRWbNm_1;aSdbA4?-d^a_S> z8v-OkAs>b`p)Z5xs8;PxnL z|GqQVF3R>_Im-PsMsa6)>&hNvo5J1V)wSKct|_3pi$~~x6f}1<_T!NNw^uZY1MfHS zxXB>uh#m(z+hVA~`$U51G611r_&HZ5a3Cea5VfP8jb`YvL+dlUNgiVDq9kc=s zDEB^m6Lo_0Tc?u zpt&~+(aj@jP0#aee%oo-(kXWrt7{ncgAuhIcZ0IMcSDotc_#yVD#OmxvEZ+57PQTj z?eP~HStnc3!VGMhW@Mt$v5+C^z_DO?uqSLJ*j=3MX$+fw|MEbR9)|5O>>Ui-5o9B# z5=m&9kzogNumdpHtFJDEP4!jAB|}W7lA%4gr&xUMr=Ig{b|!vhoniR;^11uHAyq@- zQ?l-fPo=mAJ7`~MfxBKm&X?n|Kh845S)jQeVLy?he0^Fhc;htNXL6Q}{A8JKNBt_@=XrP*Wla{IVg7zPL5A# zn~)s%6N{vv+|z#3Vuszk&#{95P~QG-I3}|HY$!xEZr&HzpWVEjXHId6%*kan4<$kq z(!|4opezta{_Exe6u9qtz%6H+*m&(dUZk~uGwUCI921v5+rxP($2wntbL1}c%d_{D zXv%V860a;VCne)fGHJEgrrhEr23=(67J@%x{z8)8e>40aMF0*A0&wl8UA#a7Kso`~ q`u1+lX88XBQ0N{(0HfTaC`CvIy7^J1DyY+sCvSX61G@1JJpTX|+mo*V literal 0 HcmV?d00001 diff --git a/input/kinetics/families/Surface_Recombination_Single/template.eps b/input/kinetics/families/Surface_Recombination_Single/template.eps new file mode 100644 index 0000000000..4251b8615c --- /dev/null +++ b/input/kinetics/families/Surface_Recombination_Single/template.eps @@ -0,0 +1,603 @@ +%!PS-Adobe-2.0 EPSF-1.2 +%%Creator: ChemDraw 17.1.0.105 +%%Title: template.eps +%%CreationDate: 12/6/2019 11:37 AM +%%DocumentSuppliedProcSets: chemdict30 24 13 +%%DocumentFonts: Helvetica Helvetica Times-Roman +%%BoundingBox: 80 336 459 383 +%%DocumentProcessColors: Cyan Magenta Yellow Black +%%EndComments +%%BeginProcSet: chemdict30 24 13 +% ChemDraw Laser Prep +% © 1985-2018 PerkinElmer Informatics, Inc. All rights reserved. +userdict/chemdict30 210 dict put +chemdict30 begin/version 24 def/sv 13 def +/b{bind def}bind def/L{load def}b/R{null def}b/d/def L/a/add L/al/aload L +/as/astore L/at/atan L/cp/closepath L/cv/curveto L/cw/currentlinewidth L +/cpt/currentpoint L/dv/div L/D/dup L/e/exch L/F/false L/f/fill L/fa/forall L +/g/get L/gi/getinterval L/gr/grestore L/gs/gsave L/ie/ifelse L/ix/index L +/l/lineto L/mt/matrix L/M/moveto L/m/mul L/n/neg L/np/newpath L/pb/pathbbox L +/P/pop L/r/roll L/rl/rlineto L/rm/rmoveto L/ro/rotate L/rp/repeat L +/ru/round L/sc/scale L/sl/setlinewidth L/sm/setmatrix L/st/stroke L +/sp/strokepath L/sq/sqrt L/s/sub L/T/true L/tr/transform L/xl/translate L +/xc/exec L/A R/N R/St R/X R/Y R/aL R/bL R/bS R/bd R/bs R/cX R/cY R/ch R/co R +/fB R/fI R/fS R/fZ R/fl R/ft R/iX R/iY R/idx R/lh R/llx R/lly R/lp R/nH R +/nSq R/newdict R/ps R/rad R/rev R/sL R/sba R/sbl R/sbs R/sn R/spa R/tB R +/typ R/urx R/ury R/w R/wF R/xX R/xY R/rBg R/gBg R/bBg R/gry R/rDst R/gDst R +/bDst R/cpd R/Aeq R/Ath R/Aos R/Ach R/ed R/sf 20 d/cW 20 d/lW 20 d/bW 75 d +/wF 1.5 d/aF 11.875 d/aR 0.263 d/aA 50 d/hS 54 d/pA 32 d/sh F d/S{sf m}b +/dL{[hS] 0 setdash}b/o{1 ix}b/rot{3 -1 r}b/x{e d}b/CMT mt d/TM mt d +/SM{CMT sm}b/XY{X D m Y D m a sq}b/s1 1 string d/fp{T charpath flattenpath}b +/p{tr ru 0.25 a e ru 0.25 a e itransform}b/Wd{65536. dv}b +/C{Wd rot Wd rot Wd rot setrgbcolor}b +/setcmykcolor where{P/sk/setcmykcolor L}{/sk{4 1 r 3{3 ix a D 0 lt{P 0}if D 1\ + gt{P 1}if 1 e s 3 1 r}rp setrgbcolor P}b}ie/sg{D currenthsbcolor P rot seths\ +bcolor currenthsbcolor e P e P o s D m .001 gt{setgray}{P}ie}b +/sBg{65535 dv/bBg x 65535 dv/gBg x 65535 dv/rBg +x}b +/sRmp{currentrgbcolor bBg e s/bDst x gBg e s/gDst x rBg e s/rDst x}b +/dD{np 2 1 r 4 2 r xl 2 dv D sc -1 0 M 0 -1 l 1 0 l 0 1 l cp SM 0 ne{f}{lW 0.\ +8 m sl st}ie}b +/dM{gs np 3 1 r xl D sc 0 4 M 0 -8 rl 3.5 2 rm -7 4 rl 0 -4 rm 7 4 rl SM st g\ +r}b/dQ{gs np 0 360 arc 0.5 sg f gr}b +/dR{lW 0.8 m sl 2 ix s/Y x 2 ix s/X x xl Rr SM st}b +/dT{fp pb 3 1 r s 3 2 r s 2 1 r rm f}b/N 0 d/db{array/bs x/N 0 d}b +/B{bs N rot put/N N 1 a d}b +/SpA{gs np o o xl rot s e rot s o 0 ne o 0 ne or{at ro}{P P}ie +aR aL m n D aL a 0 M 0 o n aA n aA arc cp f gr}b +/SpH{gs np o o xl rot s e rot s o 0 ne o 0 ne or{at ro}{P P}ie +0 cw 2 dv xl +aR aL m n D aL a 0 M 0 o n aA n 0 arc cp f gr}b/Sp{/St x 0.316/aR x gs +aF lW m 0.8 m St 4 and 0 ne{bW m lW dv bW sl}if/aL x +St 8 and 0 ne{8 ix 8 ix 3 ix 3 ix SpA}if +St 16 and 0 ne{2 ix 6 m 1 a D ix e D ix e D ix e D ix e P SpA}if +St 32 and 0 ne{8 ix 8 ix 3 ix 3 ix SpH}if +St 64 and 0 ne{2 ix 6 m 1 a D ix e D ix e D ix e D ix e P SpH}if +St 2 and 0 ne{St 4 and 0 ne{[hS bW m lW dv] 0 setdash}{dL}ie}if +np M{cv}rp St 128 and 0 ne{f}{st}ie gr}b/Ha{gs np 3 1 r +xl D sc -.7 1.4 M 0.7 1.4 l -.7 2.4 M 0.7 2.4 l SM st gr}b +/OP{3 ix 3 ix xl 3 -1 r s 3 1 r +e s o o at ro D m e D m a sq}b +/OB{/bS x OP D bS dv D lW 2 m lt{P lW 2 m}if/bd x}b +/DA{np 0 0 M aL 0 aR aL m 180 aA s 180 aA a arc cp f}b +/OA{np 0 cw -2 dv M aL 0 aR aL m 180 aA s +180 arc 0 cw -2 dv rl cp f}b +/Ast{SM cw 0.8 m sl st}b/SA{aF m lW m/aL x 0.263/aR x aL 1 aR s m np 0 M + rad 0 l gs Ast gr}b +/CA{aF lW m 0.8 m/aL x 0.316/aR x aL 1 aR s m 2 dv rad D m o D m s D 0 le{P +P P}{sq at 2 +m np rad 0 rad 180 6 -1 r s 180 6 -1 r s arc gs Ast gr cpt +e at ro}ie}b/AA{np rad 0 rad 180 180 6 -1 r a arc gs SM st gr}b +/RA{lW m/w x np rad w M w .7 dv w l rad w n M w .7 dv w n l w + .35 dv w 2 m M 0 0 +l w .35 dv w -2 m l st}b +/HA{lW m/w x np 0 0 M w 2 m D l w 2 m w l rad w l rad w n l w 2 m +w n l w 2 m D n l cp st}b +/Ar1{gs 5 1 r OP/rad x{{2.25 SA DA}{1.5 SA DA}{1 SA DA}{lW 4 m sl 4.5 SA DA} +{lW 4 m sl 3 SA DA}{lW 4 m sl 2 SA +DA}{270 CA DA}{180 CA DA}{120 CA DA}{90 CA DA}{2.5 RA}{2.5 +HA}{1 -1 sc 270 CA DA}{1 -1 sc 180 CA DA}{1 -1 sc 120 CA DA}{1 -1 sc 90 CA +DA}{5 RA}{5 HA}{dL 2.25 SA DA}{dL 1.5 SA DA}{dL 1 SA DA}{2.25 SA OA}{1.5 SA +OA}{1 SA OA}{1 -1 sc 2.25 SA OA}{1 -1 sc 1.5 SA OA} +{1 -1 sc 1 SA OA}{270 CA OA}{180 CA OA}{120 CA OA}{90 CA OA}{1 -1 sc 270 CA +OA}{1 -1 sc 180 CA OA}{1 -1 sc 120 CA OA}{1 -1 sc 90 CA OA}{1 -1 sc 270 +AA}{1 -1 sc 180 AA}{1 -1 sc 120 AA}{1 -1 sc 90 AA}}e g xc +gr}b/ac{arcto 4{P}rp}b/rO{4 cw m}b/Cr{0 0 1 0 360 arc}b/Ac{XY D sc Cr SM}b +/OrA{Y X at ro XY D rev{neg}if sc}b/Ov{OrA 1 0.4 sc Cr SM}b +/Asc{OrA 1 27 dv D sc}b/LB{9 -6 M +21 -10 27 -8 27 0 cv +27 8 21 10 9 6 cv +-3 2 -3 -2 9 -6 cv +cp}b/DLB{0 0 M +0 0 -9.51 9.65 -9.51 18.02 cv +-9.51 23.22 -6.75 27 0 27 cv +6.75 27 9.51 23.22 9.51 18.02 cv +9.51 9.65 0 0 0 0 cv +cp}b/ZLB{LB}b +/dt{gs np M SM cpt np rot 4.5 dv 0 360 arc f gr}b +/whf{gs 1 setgray f gr SM st}b/blf{gs f gr SM st}b/Rr{0 rO M +0 Y X Y rO ac +X Y X 0 rO ac +X 0 0 0 rO ac +0 0 0 Y rO ac +cp}b/Rc{0 0 M +0 Y l +X Y l +X 0 l +cp +}b/grf{gs 0.5 sg f gr SM st}b/gG{D 32 dv D m 1 e s/gry x +currentrgbcolor bDst gry m a 3 1 r gDst gry m a 3 1 r rDst gry m a 3 1 r +setrgbcolor}b/gS{dtransform CMT idtransform +m D 0 lt{n}if sq n D +CMT dtransform idtransform +e 2 m e +xl +7 m 32 a 256 dv D sc}b/gLB{sh{sRmp +32 -0.5 0.5{gs +gG +13.5 0 xl +D 32 s 64 dv 13.5 m D 7 m 24 dv +gS +-13.5 0 xl +LB f +gr}for +LB SM st}{LB grf}ie}b/gOv{sh{sRmp +32 -0.5 0.5{gs +gG +D 32 s 64 dv 0.65 m D +gS +Cr f +gr}for +Cr SM st}{Cr grf}ie}b/gAc{sh{sRmp +32 -0.5 0.5{gs +gG +D 32 s 64 dv D +gS +Cr f +gr}for +Cr SM st}{Cr grf}ie}b +/gDLB{sh{sRmp +32 -0.5 0.5{gs +gG +0 13.5 xl +D 32 s 64 dv 13.5 m D 7 m 24 dv e +gS +0 -13.5 xl +DLB f +gr}for +DLB SM st}{DLB grf}ie}b/gRr{sh{sRmp +32 -0.5 0.5{gs +gG +X 2 dv Y 2 dv xl +D 32 s 64 dv X Y lt{X}{Y}ie m 0.25 m D +gS +X -2 dv Y -2 dv xl +Rr f +gr}for +Rr SM st}{Rr grf}ie}b/gRc{sh{sRmp +32 -0.5 0.5{gs +gG +X 2 dv Y 2 dv xl +D 32 s 64 dv X Y lt{X}{Y}ie m 0.25 m D +gS +X -2 dv Y -2 dv xl +Rc f +gr}for +Rc SM st}{Rc grf}ie}b/gZLB{gLB}b/Ath{Y X at ro XY 2 dv/rad x gs D SA DA gr + rad 2 m 0 xl 180 ro SA DA}b/Aeq{Y X at ro XY/rad x +rev{1 -1 sc}if +gs +0 lW 2 m xl +D SA OA +gr +rad 0 xl +180 ro +0 lW 2 m xl +SA OA}b/Aos{X Y M SM cpt xl XY e dv lW 1.667 m o o lt{e}if P D sc}b/Ach{5 Aos +gs/Helvetica findfont[1 0 0 -1 0 0]makefont 5.5 scalefont setfont +D stringwidth P 2 dv D 1 a/rad x +n 0 M show gr +rad 2 s -5 M +rad n -5 rad n 1 2 ac +rad n 1 rad 1 2 ac +rad 1 rad -5 2 ac +rad -5 rad n -5 2 ac +cp Ast}b/Ar{D 39 lt{Ar1} +{gs 5 1 r o o xl 3 -1 r e s 3 1 r s e +o 0 lt o 0 lt ne/rev x +D 0 lt{1 -1 sc neg}if/Y x D 0 lt{-1 1 sc neg} +if/X x np{{Y 16 div D 2 S lt{P 2 S}if/lp x +lp 0 M 0 0 l 0 Y l lp Y l +X lp s 0 M X 0 l X Y l X lp s Y l SM st}{Y 16 div D 2 S lt{P 2 S}if/lp x +lp 0 M +0 0 0 Y lp ac +0 Y 2 dv lp neg o lp ac +0 Y 2 dv 0 Y lp ac +0 Y lp Y lp ac +X lp s 0 M +X 0 X Y lp ac +X Y 2 dv X lp a o lp ac +X Y 2 dv X Y lp ac +X Y X lp s Y lp ac SM st}{Y D 2 dv Y 180 pA s 180 pA a arc st +np X Y s Y 2 dv +Y pA D neg arcn st}{Rc SM st}{X lW 2 dv a lW -2 dv M +rO D rl +X lW 2 dv a rO a Y lW 2 dv a rO a l +rO lW -2 dv a Y lW 2 dv a rO a l +lW -2 dv Y lW 2 dv a l +0 Y l X Y l X 0 l cp f +0 0 M +0 Y l +X Y l +X 0 l cp +SM st}{Rr SM st}{rO Y M rO rO xl +0 Y X Y rO ac +X Y X 0 rO ac +X 0 0 0 rO ac +rO neg D xl X Y 0 Y rO ac +cp f +Rr st}{Ac st}{OrA gAc}{Ov st}{OrA 1 .4 sc gOv}{Asc LB whf}{Asc gLB} +{Asc gs gLB gr +-1 -1 sc LB whf}{Asc gs gLB gr +-0.4 -0.4 sc LB whf}{Asc LB gs whf gr +np -0.4 -0.4 sc gLB}{Asc DLB -1 -1 sc DLB gs whf gr +np 90 ro gs gDLB gr -1 -1 sc gDLB}{Asc gs -1 -1 sc ZLB whf gr +gs 3.6 12 sc gOv gr +ZLB whf}{Asc gs -1 -1 sc gZLB gr +gs 3.6 12 sc Cr whf gr +gZLB}{0 0 M X Y l SM st}{bW sl 0 0 M X Y l SM st} +{dL 0 0 M X Y l SM st}{OrA 1 16 dv D sc +0 -1 M +0 0 1 0 1 ac +8 0 8 1 1 ac +8 0 16 0 1 ac +16 0 16 -1 1 ac +SM st}{XY D 0 0 dt X Y dt}{XY 2 dv X Y dt}{XY D X Y dt 0 0 M SM cpt xl +2 dv D sc +1 0 M -1 0 l +0 1 M 0 -1 l +Ast}{XY D X Y dt 0 0 M SM cpt xl +2 dv D sc +1 0 M -1 0 l +Ast}{4.5 Aos +1 0 M -1 0 l +0 1 M 0 -1 l +2 0 M 0 0 2 0 360 arc +Ast}{4.5 Aos +1 0 M -1 0 l +2 0 M 0 0 2 0 360 arc +Ast}{2.25 Ath}{1.5 Ath}{1 Ath}{2.25 Aeq}{1.5 Aeq}{1 Aeq}{OrA 1 16 dv D sc +0 -1 M 0 0 l 16 0 l 16 -1 l SM st}{5 Aos +1 -1 M -1 -1 l +0 2 M 0 -2 l +Ast}{5 Aos +1 -1 M -1 -1 l +1 1 M -1 1 l +0 2 M 0 -2 l +Ast}{4.5 Aos +1 0 M -1 0 l +0 1 M 0 -1 l +Ast}{4.5 Aos +1 0 M -1 0 l +Ast}{gRc}{gRr}{Rc blf}{Rr blf}{Ac blf}{Ov blf}{Asc DLB -1 -1 sc DLB gs whf gr +np 90 ro DLB -1 -1 sc DLB blf}{Asc gs -1 -1 sc ZLB blf gr +gs 3.6 12 sc Cr whf gr +ZLB blf}{Asc gs -1 -1 sc ZLB whf gr +gs 3.6 12 sc Cr blf gr +ZLB whf}{Asc LB gs whf gr +np -0.4 -0.4 sc LB blf}{Asc LB gs f gr gs SM st gr +np -0.4 -0.4 sc LB whf}{Asc LB blf}{Asc LB gs f gr gs SM st gr +np -1 -1 sc LB whf}{Ac whf}{OrA gAc}{Ac blf}{Ov whf} +{OrA 1 .4 sc gOv}{Ov blf}{(Rac)Ach}{(Abs)Ach}{(Rel)Ach} +}e 39 s g xc gr}ie}b/DS{np M l st}b +/DD{gs dL DS gr}b/DB{gs 12 OB bW sl np 0 0 M 0 l st gr}b/ap{e 3 ix a +e 2 ix a}b/PT{D 2 4 gi al P OP D 1 sc +o length 6 gt{P 6 g}{e P 8 dv}ie +D lW 2 m lt{P lW 2 m}if +0 e +0 0 +3 -1 r s 3 1 r e s e +0 0 M 1 0 l +0 0 ap M 1 0 ap l +e n e n +0 0 ap M 1 0 ap l +P P}b/DT{gs np PT SM st gr}b +/NH{lW s D hS dv ru +cvi D 0 eq{P 1}if/nH x +D hS nH m s +D 0 lt{P .1 s nH dv}{nH 2 a dv D 0 xl 2 m s nH dv}ie}b +/Bd{D type/arraytype ne{bs e g}if{{P}{{{DS}{DD}{gs 12 OB np +bW 2 dv/bd x +lW 2 dv e D NH e{D bd M bd n l}for +st gr}{gs 12 OB np +lW 2 dv 0 xl NH 1 sc +bW 2 dv wF m nH 1 a dv/bd x +0 1 nH +{D 1 a bd m o o M n l}for SM st gr}{P}{DB}{gs 12 OB +np 0 lW 2 dv o o n M l bW 2 dv +wF m o o l n l +cp f gr}{P}{gs 12 OB/bL x +bW 2 dv D lW lt{P lW}if/bd x np 0 0 M +bL bd 4 m dv ru 2 o o lt{e}if P cvi/nSq x +bL nSq 2 m dv D sc +nSq{.135 .667 .865 .667 1 0 rcurveto +.135 -.667 .865 -.667 1 0 rcurveto}rp SM st gr}{gs 12 OB +np 0 lW 2 dv o o n M l bW 2 dv +wF m o o l n l +cp SM lW 0.8 m sl st gr}{P}{4 2 r gs OP/rad x 1 SA DA gr}{P} +}o 1 g 1 s g e 2 4 gi al P +5 -1 r xc}{al P 8 ix 1 eq{DD}{DS}ie 5 -1 r 2 eq{DB}{DS}ie P}{DT}}o 0 g g xc}b +/ed{gs cpt np cw 2 dv 0 360 arc f gr}b +/SPe{gs 0 e xl 1 1 S dv D n sc CMT currentmatrix P lW sl 4.0 setmiterlimit +np}b/ws{Wd 0 32 4 -1 roll widthshow}b/blank/Times-Roman findfont/CharStrings +g/space g d/mv 256 array d/NUL/SOH/STX/ETX/EOT/ENQ/ACK/BEL/BS/HT/LF/VT +/FF/CR/SO/SI +/DLE/DC1/DC2/DC3/DC4/NAK/SYN/ETB/CAN/EM/SUB/ESC/FS/GS/RS/US +mv 0 32 gi as P +mv 32/Times-Roman findfont/Encoding get +32 96 gi putinterval +mv 39/quotesingle put +mv 96/grave put/unknown/unknown/quotesinglbase/florin/quotedblbase/ellipsis +/dagger/daggerdbl +/circumflex/perthousand/Scaron/guilsinglleft/OE/unknown/unknown/unknown +/unknown/quoteleft/quoteright/quotedblleft/quotedblright/bullet/endash +/emdash +/tilde/trademark/scaron/guilsinglright/oe/unknown/unknown/Ydieresis +/blank/exclamdown/cent/sterling/currency/yen/brokenbar/section +/dieresis/copyright/ordfeminine/guillemotleft/logicalnot/hyphen/registered +/macron +/degree/plusminus/twosuperior/threesuperior/acute/mu/paragraph +/periodcentered +/cedilla/onesuperior/ordmasculine/guillemotright/onequarter/onehalf +/threequarters/questiondown +/Agrave/Aacute/Acircumflex/Atilde/Adieresis/Aring/AE/Ccedilla +/Egrave/Eacute/Ecircumflex/Edieresis/Igrave/Iacute/Icircumflex/Idieresis +/Eth/Ntilde/Ograve/Oacute/Ocircumflex/Otilde/Odieresis/multiply +/Oslash/Ugrave/Uacute/Ucircumflex/Udieresis/Yacute/Thorn/germandbls +/agrave/aacute/acircumflex/atilde/adieresis/aring/ae/ccedilla +/egrave/eacute/ecircumflex/edieresis/igrave/iacute/icircumflex/idieresis +/eth/ntilde/ograve/oacute/ocircumflex/otilde/odieresis/divide +/oslash/ugrave/uacute/ucircumflex/udieresis/yacute/thorn/ydieresis +mv 128 128 gi as P/fSt 50 string d(ChemDraw)fSt copy P/fD{D/Symbol eq{ +findfont[1 0 0 -1 0 0]makefont}{D {findfont}stopped{/Helvetica findfont}if +D length dict/newdict x{ +1 index/FID ne{1 index/FontMatrix eq{[1 0 0 -1 0 0]matrix concatmatrix}if +newdict 3 1 r put}{P P}ie}forall +newdict/Encoding mv put +fSt 8 fSt length 8 sub gi cvs length 8 add +fSt 0 rot gi cvn newdict definefont}ie}b/ts{gs xl ro 0 0 M}b +/nl{0 e xl 0 0 M}b/tx{ft e g e sf m rot D 96 and 0 ne{ +64 and 0 ne{-0.5}{0.25}ie e 0.75 m}{P 0 e}ie +D 4 -1 r e scalefont setfont m cpt P e M}b +end +%%EndProcSet + +%%EndProlog +chemdict30 begin +/cW 40 def +/bW 80 def +/lW 20 def +/hS 54 def +/sh true def +719 SPe[ +/Helvetica +fD +/Helvetica +fD +/Times-Roman +fD]/ft x +1600 6720 M +9180 6720 l +9180 7660 l +1600 7660 l +cp +clip +np +65535 65535 65535 sBg +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +20 D sl/lW x +5379 7178 M +4673 7178 l +st +4817 7238 M +5523 7238 l +st +gs +20 sl +5553 7188 5553 7188 5553 +7188 5378 7188 5553 7188 5553 7188 5353 7126 5378 7155 5378 7188 5553 7188 +5353 7126 5353 7126 4 5553 7188 129 Sp +gr +gs +20 sl +4643 7228 4643 7228 4643 +7228 4843 7290 4643 7228 4643 7228 4818 7241 4843 7290 4843 7290 4643 7228 +4818 7228 4818 7228 4 4643 7228 129 Sp +gr +gr +0 6755 7004 ts +0 32896 0 C +64 +10 0 tx +(3)show +0 10 0 tx +(R)show +gr +0 6167 7604 ts +65535 0 0 C +64 10 0 tx +(1)show +0 10 0 tx +(X)show +gr +0 1657 7004 ts +0 0 65535 C +64 10 0 tx +(2)show +0 10 0 tx +(R)show +gr +0 1669 7604 ts +65535 0 0 C +64 10 0 tx +(1)show +0 10 0 tx +(X)show +gr +0 2259 7005 ts +0 32896 0 C +64 10 1 tx +(3)show +0 10 1 tx +(R)show +gr +0 6157 7005 ts +0 0 65535 C +64 10 1 tx +(2)show +0 10 1 tx +(R)show +gr +0 7357 7005 ts +65535 0 65535 C +64 10 1 tx +(4)show +0 10 1 tx +(R)show +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +1804 7043 M +1824 7043 l +1828 7379 l +1808 7379 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +6420 6937 M +6420 6917 l +6722 6916 l +6722 6936 l +cp +f +gr +0 +3078 7269 ts +0 0 0 C +0 12 2 tx +(+)show +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +2226 6881 M +2226 6901 l +1920 6900 l +1920 6880 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +2226 6953 M +2226 6973 l +1920 6972 l +1920 6952 l +cp +f +gr +0 +3821 7605 ts +65535 32896 0 C +64 10 0 tx +(5)show +0 10 0 tx +(X)show +gr +0 3811 7005 ts +65535 0 65535 C +64 10 1 tx +(4)show +0 10 1 tx +(R)show +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +3957 7045 M +3977 7045 l +3980 7383 l +3960 7383 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +6267 7045 M +6287 7045 l +6290 7379 l +6270 7380 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 0 0 C +np +6339 7044 M +6359 7044 l +6362 7379 l +6342 7379 l +cp +f +gr +gs +20 D sl/lW x +40 /cW x +80 /bW x +54 /hS x +0 +0 0 C +np +7319 6917 M +7319 6937 l +7018 6936 l +7018 6916 l +cp +f +gr +0 8176 7269 +ts +0 0 0 C +0 12 2 tx +(+)show +gr +0 8906 7605 ts +65535 32896 0 C +64 10 0 tx +(5)show +0 10 0 tx +(X)show +gr +gr +end +%%Trailer +showpage diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index f8acdc5ffe..51237aada5 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -88,6 +88,7 @@ 'Surface_Dissociation_vdW', 'Surface_Abstraction_vdW', 'Surface_Dual_Adsorption_vdW', + 'Surface_Recombination_Single', } # Surface chemistry families that are under development and not yet working well. From 8182885309928ce6055a5f3b757b33941d9a205e Mon Sep 17 00:00:00 2001 From: Emily Mazeau Date: Fri, 6 Dec 2019 15:55:37 -0500 Subject: [PATCH 22/28] Adding in Surface Adsorption Abstraction vdW family This is for the adsorption of a double/triple bonded vdW species to the surface while abstracting a functional group from a single bonded surface species causing it to become double bonded to the surface. This is from "Mechanism of Methanol Synthesis on Cu through CO2 and CO Hydrogenation" by Grabow and Mavrikakis doi:10.1021/cs200055d --- .../Surface_Adsorption_Abstraction_vdW.png | Bin 0 -> 12432 bytes .../groups.py | 186 +++++ .../rules.py | 49 ++ .../template.cdx | Bin 0 -> 4539 bytes .../template.eps | 706 ++++++++++++++++++ .../training/dictionary.txt | 0 .../training/reactions.py | 9 + input/kinetics/families/recommended.py | 1 + 8 files changed, 951 insertions(+) create mode 100644 families/images/Surface_Adsorption_Abstraction_vdW.png create mode 100644 input/kinetics/families/Surface_Adsorption_Abstraction_vdW/groups.py create mode 100644 input/kinetics/families/Surface_Adsorption_Abstraction_vdW/rules.py create mode 100644 input/kinetics/families/Surface_Adsorption_Abstraction_vdW/template.cdx create mode 100644 input/kinetics/families/Surface_Adsorption_Abstraction_vdW/template.eps create mode 100644 input/kinetics/families/Surface_Adsorption_Abstraction_vdW/training/dictionary.txt create mode 100644 input/kinetics/families/Surface_Adsorption_Abstraction_vdW/training/reactions.py diff --git a/families/images/Surface_Adsorption_Abstraction_vdW.png b/families/images/Surface_Adsorption_Abstraction_vdW.png new file mode 100644 index 0000000000000000000000000000000000000000..7c07e1c060f8f709b3e3fe0dde53db8dd365b478 GIT binary patch literal 12432 zcmdUVXH=6}_wR$E4uhh?2skuRQRz+TCa5S12#P~5L8&TTT96QQP(+Z3Qbd|%5T%7? zfB*?95ReiWg@80ALWCd)F$5A4?s?Fe^}g$_`(O9N{c_J*Bs_V}*=L`9e!HB#PvRMC z^DV#r{woAQTTY!cvxT4y>fry*Z5zR7Ym0LO_!9O#a{34)bn}t+mkbnm-gv>%+-!BN zi8ykG!7n1gC!MZ9kdWHi-<4ZafDW`N?9}Pwo9LT2iXQxJyHTAH1ZmoxGCT4|)Q7Jl zhi&&bWomf@n%C)WuRcV7E#7p1>>=WjB4Qb*^hl{m{I=4g#i0Z0kArk=o6)X zA529PGyZ*m)b~2C`}e8(?*FfYl7igwP0uM8q&$ zOQj1w1@+9!BAGpn(bp%2T#}`vP)K7&Q1=kwHerf=NL(W*s6ICT9|oGD_#t1Ul7&06 zv!mW;co=3iFER2{wb1CD^n7e9mfVo6t?KlQ8ebNb8?NfPu0AvUQnpA&))_QLPUJpT zu+tNvp+t(sDtK0TFLj;X8ye`mQ{o@m9(8{@R3{6!p~&NBb?2uAi0;V=??$?JL4(hR z27jfz#Ox-;_o_|;ft)8I7K@u-&=FV37D)@BbS&qx4tM#439a{siePL6N$ z=kuv=BbfUf`@LK0pLv%iT;sQ+M@!VQ)ybLr9iK(T+Lw1(Jm{hc#Ra5`V;w9E4bjnD z*`FBYz9#xek>nO9bb2da46cg_Pkpp3kWb9Xs!dOH6EA;c9FW+ZP33%}3U@t^LWgV@ z$?7t*f*dKVE6H8VHVUPTx*0HYQ>{N_ffO>tr#Gw`=eBZjyhbhI3hVpKCPVU2|BWl| zHib;dNl5Hstb0ut<1{8FC&!VtVIVKO>zHxy6K|JsPlEWUy>4%%)2XcnIXSeh=C>o8 zI>pt52D(?oG-blU6dqE$D;7Q}%1_jCiKk<*qo~-Jv?vk&_QZ6hfpuiM7Tu(#^!q0IA6o~m0DN*dzcf*)G-GQiRt#x_5j2vG|7(7+U(ir=n*k%P zqdD5r-rgxADn0RjUH7|;TUktV8ckf|u`xS5qanYaFnW)r$GGgGH1wVOJM%zIjT_nK zr2fF?*ITu$ zoTY^zQ&h8&xqZVWmzpfAP=Cpfx8|t48mGrfQsPL7`f)UakuCWRBBbwt0lX85L=bl5 z-3q_A!oSNhVQ{)m$Bsmcd_O*9GDaxxEMpyqT04n8`LZQXCc14J(iV0;*GHb*>4=y2 zqs-g4uY9$24;~)(PIwn$`6*Mv(T=c~qKz~S z5Xl%cy5MiTQ}>fvq`y3gtvzG2@x38I$#L>dZN;otPCf&WxRAGgrhDZ?uFuhaJ|@|- zJ~rO7r{8%S1R2CT;@fx+S4(1Ex>3rKY1t7YuYYsYU_|PQQ8UJh#~g|s8vG@5$~D%F zJhX`qv`rNM7+i9BvGAupFIZEbTP-EPPRP?*iZV z_0;lm8TGF;TZBZzVq@@5edm6WCh4b>-Sm}}L#i&Z0>wnLW+rpQKGq};Ef#DtDHXFo z)H%JcqUy5I9fmh^kB33E);cI|_GLiM*b334|LW+NXYK*o)&4AR?yQ6Ys_wk@hA2qCF^-XQ$+Lp5TpOemlM@ps8mc&N!=? zsyK$-mvJaJ*IShRH6otSP8(a@l5}!rm{VL{bTa1f@M`KWX+sh+dmeQow=E~^)%;eq zKwn-a8t)@7&YvASRd<=iS^*nup9KpzG*XIjsNW(F;$@J7SaTGA$!l#0mmIU>i%XGG zqNcotz#E8*qf1>GV=!==K2^6g);rf++~=&Jxh*yKZ^`^I!A#^~5#n7|-E!S1Mlsz^ zLXD~3RsVp&bG5my@v>`wA{9#LZ6W$plIl(}5;NGQHBNPvQ&oQt53GM5h2?PA88QLJ zEeqs1BcYCzGhD@WeO6YTV^UdBSvVHwM3s&YwuMI|<2ZeNCYz+ImfwEq8p8*aQX~xPs4!2)X{57=p=!#X-#y^qDxA{`r`D>DV#JhAb4VQ!F+>?i30|=Mm~q zw1A`GIjd1D+c?D38+a{)&wxXVzV0o+T@;+}RB+s9FVDQ;N17wtFcV3Yz29)2rgkld zCM&ucxbRA9tx0UkcxY>>d(=3CDxE#gKV$qy%poenm@qPW=|*?(L4AWxpVV&; zSb9iChsog<&IEUs4-hdnmb&l>4Mvu$RDOKTn&q%oOgW2@!WFSQKq(R;%gp2 z9=hnY6QUqod2C-p!x8sr7>PrclhK^J&#OKt03zM8iywlmV;H zZA=c6>8S5iBW^DfVmM>tvI+leEQacXpA%UX+|$8z^y1fdYz}bKm78Pty%Ja7bEbRiiK@zxFqKyem)ZF)*(0mh z%8H6AO(_uzSF)~sA9Nzbw>7`+N*R)Tu(js6SEJnt8L4sTtHp9dPoTRm0@0d+Ckb+w zmTs|zXyFd>kvfU_=SG_@6(7VzNK)(TlUTo7-q_aqB1k>?o;`ql`EAG5wi_*zt^D^^ z<-=^u-#DDXtbo1{Med+4lze$XmwBU~^;7R8^hczJ)ALt3;i&odp84d*m9#+i|k^>wK51`%Y_wk>FQx!lQX zs?G%Uusfx~D`o0K^GZTVh_|SiE^3fqeCYepnn9Ik%hAWY^Va+C*DQa>EH-=fYEquA4zWR0oWrOAPTx_czm-jz zn`3U!>%4OFf&kI05&f+zGOxXvIf+?u>-rOi<3~hi*(^D!KaQ?R{Htlnk>=_~?$=*6 zn8^-u=^@r9H7$G%sPS}vuyv%;LQULm>gh^L-{v?4`Q1%1(a!z9nyl}YzQV9!aoT|8 zWcDzwp~cEc%Nrg}j@{4BUW&FWMdangV9t}i@azMwz1Qzpm#pC||Av_HQp*U5lgTP* zjzTXlFMZxCzQx8`Q1`fC@U@@+!_wr=NC;Zo<8qy*YUne;!K=K_&xx@wYiN|Sygor| zo{+6^q_sB}`%H8scMOR?xcS;7q5ME^@GTCFp?X!raz=KXw|Izb2+0iBd{@}XbE z!H)3zKD#H+JYamY=}Nivbp!gQA|CajA3gC3nz85595z{3%SQXm3=YPsdh1!{5ZoLa z8k+AUVAMNb1$q^!?A4PA&%R!iw2$iQ&9#J{3g zrY!5h`xWE9h!sWq{it&NCFp&YJaI~O4>+M-d@0;v^&B{k@RU#0!lUUW?{^|K zrElVCr-3h)^JE$5kg$45^hmx&C*fcceJ0Scx2add8Q@q8Zc@eZRV#m<^-L&q;f zE9YZzlk4wQ1OzL4FK@}itTx^twcmKW+}wQd^OirIKC$2cOD6VVMDCeip{9_xW+jvS zQMFwa78|%BNy3&PhR4!mmUJE)&2X-7#;_WaT_w7CcRJRp>%z$=r-g-}b%% zA-!PIcHLCG=$f4qZCJpMz+%Eb-p=sfxBtWZ*BP&zhl!bP`8LQ03`q9x%H|5iv5(gS z?v&m*`}f;lpg8{X{bG8mFKi0M)yTUwd~X4pls`7JEh2*8wyBb^to8Y}WzwjF4t45j z12S#H6>IC=so&Ua-HKp0IJAq%4`^eV9zE3bDIAMY>J8nt@MmcF4t=$K5~Xj>`%f~^ z)n)IEWaIc*}rEK#EG zM)hNA>3z?y=LKy(+g(4&&{wq|8x4#YCZG}D(LI>gTbn|r1YCI?#j)d`lOhL%)Y23RI@sky6Z^9g@xc>C8R+vFGx0 zSaz++D2+7U*Pt+x@$KljVd@vITEql5x}K*vsQh?mCL{U;LR0kA3X62Qu^^&50o(fN zn2Xel8dH>a-YTDln6>PiBR4jN^RJvAUF7IGu$H7*G4FUzhI8QT9n)9`tS*(hY!pJC zD(2`SsjTI$<-0p{5@N9gUc5rw{4|B@bKk5Z@A;LbN{A&PqQ$)zh{reN@cTw)Up+U|%yF7D_s8PMs zfp#)|h*0@KFI5x&wB~R(@2YDir}0oG5JMxfG#P>h3JFnF>OxhT-QBy5W)K<*7UKsf z$`boM-RJ^@fJx0~`%dultQ!0^!WazlSI*JVv4QFf?%Dn!qY3D;`-AgF@5kN{sADQR zAqxQbq4GYj1LgH47UyQi(adgE!)hAY{H9l9{B+3Pd+VwV3G6N#arLVz>!#cHu3KsF zxTul*m3Mt67#v_P-@sY1*3T_iC%dHI>z$L zSZA4YncSs6--XuKX`l$lR@sNj^sB^MiPc&kl3`~#a}GQHkR7Iw$#iYK3#^VKt!>Ge zK0nD%wZm$9w0FohpG_L^lYe0==IMz;^P^}MU#nm#`S^4^g zkT55gQqOFWwUA;ye8FQDm-Xu_Ig1^wGUF6FZfvZ*Wjg#?dNb__TEI6~mXg|j3+&0v z(T%%RZdYyX(7Ww__3+ahy*_LDfxLiu-O6X*>exw$9{1Si?lYXl+3=9FX@QlOze=Np z;IBSlY#v!zX&|NWE_PY#qOs}{TeEW`2~(z3DTuu*C!cQ|AkX6Qd!18W>nSx|JFi6* z8Yr+jP*1$wQr`YqtAL#?ayi>RaMVue)J=2Ir+t3jAe`eb?#whlatFLGeN$Bx$6TdX zljB=`#=U8C)e4ggSbMDYC0vxt6ZysI$X$9RHNJJZxuas=NqjL3N&4S?+{yiL(yS+I zDhyk|w_M(A5SkFO@6n;dCe1A0DopwZoPBTI-FG9`t*cwRh3il2>-Z0e&kaaeMb58c zZ~cs4dKBJW+-oq4(7*}5?E_(pz@LD(AK#wod$f(Dnsg-Jsxb9qEpAPU%uW`FNwT^Y z`z#s|)D~VjmL-BrJ@YkICRjGb7gKfWiIV7y=h5UrM@f=UT*&hxYCK`;;JP~vy&p0@ zrkC2ax}bLj8U)qTqodN1+;k6Ohj6RnODzlMo#2e4eJj2l#NFb`EfZS%Qnd_`;4FWj z#U$ZPwlzJLhFFm4w|t($p!&>`h5U=gnAzg$%eIZ<;7t0)!S3t}d>U2eNY|F#+4jzV z&86&r^@r%w2$-yC=I;4Woy2%x+>_7lb+-m7vWt0d4Bkr=?MbafiXb664bSdE5(OdU zqC@r>LR_lJCXYn2Sl8T#hjp^Kjh#*hnza zuSi+hIDng_>DyJy#vglGzMklrx4vh8HX&nU#yeooAjcD~VsziUH{T}s)g>N=ni53} z<8M$oibp2d0t=p@O_6#u40>B!GCVMuaN7AtR*XGw&$33>Ty7kaZzW|T_qgoh>d-|^bD9rW% z5(qsXEvBX_yrC%?#6)Y!UvpolUE>?UzCkm%TG>{rNy0o6@oCe?+A!Foi9=9Iw?AQt zDJ8XkKggS!91h1k1AVm+Aey#qp3w3yUIU>v^?WVSW=Y6EV+0>$u{Nu%-TwUw3iET` zLhWyk(R@W^Z_AJ&DEJpUC5?oN;-ViJq1K@Ecm;AAH^G%N4{szX!^?n9*uW7H$Ob+e6X^?y6)zG>xzYa#UQ0BLOt|@59Jfqq zW3$KcmkU73H#zm69T_?RJLo?4#kFp0AK!6ngMa?;KP1Sk7-CX7d66U9^;$9 zY4|1&FX)}*8F*q|m708h7ZGs`g5pLh5n0t@|0b#-KgG3G!`&e0OCkP!sB7)*gyIBF`#FwxVqtP2Zto`sNF`re~DlU z!VMs3^UXVoFh#i#LkMcB__wBDiHQlrfE|Uxj{V2P|5aINdT4D^j~=P2I!1nCX8A8& zkJD08BMoK$@k`w3|6X-SKH*TX40bL~!g zy5$4m057xm$F{_seeOWWv64jcrd3)C3#GBEDe)aB@`V^sJQ#n%2IZU9?nE zgR>GdvZCsWtV&{{ZfQ$s>TcJS(5kZC2h;T2|C8o+7yH3byFq6Y2`#{1e24#W!HO(> z#4Qzz$E>%6Hk9jS4X*z_Y%|99nwY8BO|pDNXi3|2U&NQziso}=MQI)wSE&< zUz3r+x~yQd-{6InDdkrGBYEoWxYd1!&d(#sU-6YLM@HBKAp`^lUI6u)dDQCdC_W7@U8VDENlvd&R}x0L zEs(oosyMIbFbk-$Bdz5)rgO{vEUo^MIOSBh^6-zwZMvIi0=e;Ou*FCLd6mgcCbF|` z?G$-X_exbllP`dEbx$W{3a8W|Kkl&E9wKYFAh0E9Pjtr%ZjA=#RG9X0M66 zTR3Za@P+5UjJkg+8HY_J03^Bt8Y(yo6kR z$IgP{2i3-BU@*beN)JD-VOpe)ey zePcs&ZE=*6{x3D9s7Wr}pO8&EXRtBl+7FHF7Z=Gy(~T(<%E_iqnZYh$s~uV}q@Nc@ z)(#=ghrASvahe}HanK`t4FTXy^0DDZ-7&``Y`vutZ~1snN6pdo4mbqbV`6IJ2oV)MeQac zR{K^sSjrM=wGS+U66hea2WBeerx}S>7T2z7iAurYQsV}#8XAbVwO6mARv6g+G2ER~ zpd&~G?diSubepJFKxyE+uuHGtX}Ox?oRZE(r^o8!t0iHBR!yB1sz9xYb87?29V3oT zZ%xdQO-)GX%ky0uar1z<*4P-m*Xy3=UXQ%IR=UqRAH--)cD9vpX+G?;fJS(|BG%&3 zUud~qVtiu9N-uk@UfhIexl;%19LoJdL*pIopuUmO)};k;Iw`^mPu%_+JT#8<6VYdr z;yY+G>A5-26&7`Adcr%|N%6{%MOtJeTap3yguds(u2f6fIeA@^qIc56s5Cm=bFYQF zYct(PbYW$#V|Zj@o(O87O-0QUAi%s!3#bbrd}Tt#_u)$P`fZ8wb91Q!z3f4dMc^3; zUD0{rP}C{h>9gDC?c0p|rwDp;Twtd=9Pe&|zSO(gB%15huB(3vyDkv*n2xsL<|mX| zhlZ9e5q484c)Yfr#2QGTFETsSh2nO=8wq7UcPQx;?)Xue9O#^ydh8Cn)ABTN9!v(b zCR$k;s3&jb5v8QGXR)63{}mwo0Zf@%$AkU_U^#xYI3utfH~i37F(Yg=Fr_Cl+K^!v zW5G*cO_BhSfqK@diQo`ZDmkFY=bKICUrvT6NWfP33nwl0=zSV`8 zm>I6szpqk;DCV%=$xr+bF_GaUrS&X@!ML93HRz6o^bZENQ;LDfJv;W{;=c0g3}u0F6hg{rbEk zFn=jWg?CY@^ItwGwi2Mf)SKFJ&j$suF(s?Q&*j z#h=A#(yJ@F0^Ty3k5;z)#s~pB8`lNo+sdqiz%eSgp(JSWJ}lK_Tj5>4zVlx=b6f}A z@>-I+{cbX;iV2)0t9FWtO#c9a(l|UkvahZ@)06Nkm2!H`Gf>`eeaJ8T+EW17LEVL+ z44Kj@<73~^=|$I$@zI)^D5R>?O~79qmJ5o?H8s*z*DYMGD*?tUK<&vv#ksP;)}lQz zQ{Q4nYXd}-GJYvwz=YVfh;cTKT!A`%Js zxf$4J)^2MtXnyf7z}sOB9P6;xFwgEX8<7i=^yNVqr?Kj?IuL^B9UR*oGa~mKgzEhf z=STWdN*dy*zkck3l)WE?UA;QMx*D5OQF`1|Fsz}u^{P7{T`oEfPPdQdxRoU3*h?(R z`LP3UQjHH-Do=noF(E-3%fHR|yh#dr6!am&5wmf31$}B(qctDtxxzPYExJAbRUJf= zT(PpgzDNso(Sx9T5dLA^pCd2G-IcU@vO_yK3B{d%h==M-Kw<4JpEALwImu@hdjUJ@ zN#k>$g?F{=b*?n^*+*_{S^EAPz4Gs32*QL%|1LG&b!QLy$mr&Sm7$zB$C7tG{~X>s zJ$@ZwxnQ#|DWAXMs)->Rv*{W`2D(}AsWPybfWlm2*EWp)eKm6uS8t+$&({Z1j}ar2 zF1oQU!)8eOF(KCpEi^i8aIfI2?wPg_Js#I!>(-F-`9g1r3rhh70*5Wqdg+t^(I}s) zU(DncI4mxp+*2T+Or&}!YkRXsoM~#Xx?Ctvw6(Yxd;QtFTA^TIS_g$7 z%6`jn%G2SBzBHi|87V=c1_;YPL*eM;}uzD3Q;kp#9}DX)ZT3aUFCv?2Cdob4g$^y3hSi*`(XP9UNrb zNjXkOI7gO*#ugUx48Y~D0BbIqWgsP0ZwN}MY`wYc9g^vfQ;D$2V46|Fdq*5reu_qu?zoBpC0ZDW3hd;e!Htogl z{}Ay!H@9WLJ`}ln6@gcF+1x;yoo)c~^^l#MV}Yt2j&{*< zx}%!O#-E#3VrJ76(buq7>xWp>I0g;hLJcJ46PSN(e$Y*27VyFBk1i*;2RTl}EJ^|F zz{jS|kr0@MYsiSHb-;`pd7?mxj(0>cTB&X%xMh z8jOe;5Y?lx{s1KelF+_x`mKYOL>nAg#~M{^hnP zx(@ncEyxXYk3%BOP5+L~-3IQLC26a==v%U=J|Wk}Hb+Gix`&e0KepR)1C-eN?;CW_ zN*slyHazK)7z6+>3J0ClJ7>9*1GGag#e6N@Y8D)8!YP$9JBzFLQBhulDl2@<>YM~L z@CPQrVW|803U73{sduxohTIf;XWGW|n}9k0X}RWb6&e zUG&g&payYvTQHa_CCrB^&N{(N!mQurHJ#vH1v;T6%a(JhsnOQc>|`13T8|?@d-eTg zHC|N;5DRQ~lmoA9c)pKp3S<7JcdVNSyVezU6y;@)@j)r!Zs(3$65iLyJu67Nm(}Am zRjC~0@Acxt3dw)RsQm>F`w&SJdrb&B_M7o@oo}^uiQ0IXhf32|j!~GGUFQ!*#>;UV zXd}z%1*@8x^+rKp4(Wu`D$d({ppnE4A0FQen}M2-cfQ+4Rs2@<8|%1{vX}cc>e#<8ZXg zj6Q`v(I~zp0=!p;N|5i=%Ai_nLu{5cIaV;}lpG)gEBv>MXjj4DMQ~x#0**dqi|6r| zi~QPC4-};3^h8D`Kt3&ru^D0jX7m z?I*nwS3tZ;?G|6I8XTvqi~3iNbC%I4i&@ye>su&$vujtX?oB+Qm&#{eRsw8pZuueJ z?QIqr9pY;5T8{HK{sJ`#%s$?wDHmtHM@0-rjnX|$E?pJ;v}<-2%Egq44hgk$c6RBt zvTz;)NIA`~{bbjE3!jbQ=d3#kn;8iSTrqo49&68aa!RaMww(5jt0?2~T2SP=#HKH^ zWz2k7;84gPK-p**DGNFrkq zD5ePEHDVXp;jUFSg+q;_MM|8ic&z&-pqfnsAZD5dB)0;Ggr`}U(DuLv z*pyRpS+L5w=ht4l7U}rB_C7~gd_c|7C`hZRS&DSo(2<$BMDosh2SHz_mDnKbq^+Ru zeTsiNGUjEYppscIbZ>-gHK$D z-S0Ql?A-ss(`ntrh#MwB6*z#rd{2K-vrtN(S7km86)|!pe8)A*Au%{HBV7rcc7?p+ z8jb$drKvM(n_LS*xL?yc_H{l<)E~R8=v zmW|X)GVdt6nwK};Fr-%rh&G-1DF_)*lEcx}_X`;RvjWrGV>dW~|(pfGr^+cFD9~8(R+|JnSXkYFcK|lXaq_O1tOxJ15CN;=3yUcQ0vucLO z7~j1vv#>C*8$Q4hv{!0P`qwt8iL?b7`+-J$2F6<{7kHiekdKr?a=1p~>V@yVx@+!t zce%WvhPjG%3OWMt`=d4WoT~QPHR*E0S7hKAVbQT5eJSjBJbZMtf!SPZaU(rOIYLv! zgI_EEu5xfly*p^X4C1|?FCVA+ouYymWyEd8*yUzT9T|7~-r(D-nZOD9R4s8T&AJN< z4dw`MGyfR@Z3g-A?|*>n(zz|D~+%e4Se3-Y9XQ(&$f^@XB4b`=E)V1{f(AG9Oq+_I`rLJ|zNJ|T9-+BGN1_T6o zUGzc!p9h4bJw|{5yWtsvuNa-YXzP9DXi#{d*Tq2Jqd`%SuC_tcK|@t-9c@+JgW8uK zsg#4>vOjxUc}IBrLr1)VE_kc!XlU&^e&*Z>b!`ouUq=VqV0QzZI&N)NcGTng{{pyz B!KDBI literal 0 HcmV?d00001 diff --git a/input/kinetics/families/Surface_Adsorption_Abstraction_vdW/groups.py b/input/kinetics/families/Surface_Adsorption_Abstraction_vdW/groups.py new file mode 100644 index 0000000000..a8bd21d657 --- /dev/null +++ b/input/kinetics/families/Surface_Adsorption_Abstraction_vdW/groups.py @@ -0,0 +1,186 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Adsorption_Abstraction_vdW/groups" +shortDesc = u"" +longDesc = u""" +Adsorbtion of a vdw species to the surface with a surface species. + +*2=*3 *4-*5 *2-*3-*5 *4 + : + | ----> | + || +~*1~ ~*6~ ~*1~~ ~*6~ + +The rate, which should be in mol/m2/s, +will be given by k * (mol/m2) * (mol/m3) +so k should be in (m3/mol/s). We will use sticking coefficients. +""" + +template(reactants=["AdsorbateVdW", "Adsorbate1"], products=["Adsorbate2","Adsorbate3"], ownReverse=False) + +reverse = "Surface_Desorption_Abstraction_vdW" + +reactantNum=2 +productNum=2 + +recipe(actions=[ + ['CHANGE_BOND', '*2', -1, '*3'], + ['FORM_BOND', '*1', 1, '*2'], + ['BREAK_BOND', '*4', 1, '*5'], + ['FORM_BOND', '*3', 1, '*5'], + ['CHANGE_BOND', '*4', 1, '*6'], +]) + +entry( + index = 1, + label = "AdsorbateVdW", + group = +""" +1 *1 Xv u0 p0 c0 +2 *2 R!H ux px cx {3,[D,T]} +3 *3 R!H ux px cx {2,[D,T]} + +""", + kinetics = None, +) + +entry( + index = 2, + label="Adsorbate1", + group = +""" +1 *6 Xo ux px cx {2,S} +2 *4 R!H ux px cx {1,S} {3,S} +3 *5 R ux px cx {2,S} +""", + kinetics = None, +) + +entry( + index = 3, + label = "O=", + group = +""" +1 *1 Xv u0 p0 c0 +2 *2 O ux px cx {3,D} +3 *3 R!H ux px cx {2,D} + +""", + kinetics = None, +) + +entry( + index = 4, + label = "C", + group = +""" +1 *1 Xv u0 p0 c0 +2 *2 C ux px cx {3,[D,T]} +3 *3 R!H ux px cx {2,[D,T]} + +""", + kinetics = None, +) + +entry( + index = 5, + label = "O=C", + group = +""" +1 *1 Xv u0 p0 c0 +2 *2 O ux px cx {3,D} +3 *3 C ux px cx {2,D} + +""", + kinetics = None, +) + +entry( + index = 6, + label = "O=O", + group = +""" +1 *1 Xv u0 p0 c0 +2 *2 O u0 p2 c0 {3,D} +3 *3 O u0 p2 c0 {2,D} + +""", + kinetics = None, +) + +entry( + index = 7, + label = "C=", + group = +""" +1 *1 Xv u0 p0 c0 +2 *2 C ux px cx {3,D} +3 *3 R!H ux px cx {2,D} + +""", + kinetics = None, +) + +entry( + index = 8, + label = "C#", + group = +""" +1 *1 Xv u0 p0 c0 +2 *2 C ux px cx {3,T} +3 *3 R!H ux px cx {2,T} + +""", + kinetics = None, +) + +entry( + index = 9, + label="C-R", + group = +""" +1 *6 Xo u0 p0 c0 {2,S} +2 *4 C ux px cx {1,S} {3,S} +3 *5 R ux px cx {2,S} +""", + kinetics = None, +) + +entry( + index = 10, + label="O-R", + group = +""" +1 *6 Xo u0 p0 c0 {2,S} +2 *4 O u0 p2 c0 {1,S} {3,S} +3 *5 R ux px cx {2,S} +""", + kinetics = None, +) + +entry( + index = 11, + label="C-H", + group = +""" +1 *6 Xo u0 p0 c0 {2,S} +2 *4 C u0 p0 c0 {1,S} {3,S} +3 *5 H u0 p0 c0 {2,S} +""", + kinetics = None, +) + +tree( +""" +L1: AdsorbateVdW + L2: O= + L3: O=C + L3: O=O + L2: C + L3: C= + L3: C# +L1: Adsorbate1 + L2: C-R + L3: C-H + L2: O-R +""" +) diff --git a/input/kinetics/families/Surface_Adsorption_Abstraction_vdW/rules.py b/input/kinetics/families/Surface_Adsorption_Abstraction_vdW/rules.py new file mode 100644 index 0000000000..6077aa19cf --- /dev/null +++ b/input/kinetics/families/Surface_Adsorption_Abstraction_vdW/rules.py @@ -0,0 +1,49 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Adsorption_Abstraction_vdW/rules" +shortDesc = u"" +longDesc = u""" +Adsorbtion of a vdw species to the surface with a surface species.""" + +entry( + index = 43, + label = "AdsorbateVdW;Adsorbate1", + kinetics = SurfaceArrheniusBEP( + A = (5.43e11, 'm^2/(mol*s)'), + n = 0, + alpha = 0.42, + E0 = (9.68543017, 'kcal/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 2, + shortDesc = u"""Default""", + longDesc = u""" +Reaction 43 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2 +and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d + +E0 is Ea +""" +) + +# entry( +# index = 43, +# label = "O=C;C-H", +# kinetics = StickingArrheniusBEP( +# A = (5.43e11, 'm^2/(mol*s)'), +# n = 0, +# alpha = 0.42, +# E0 = (9.68543017, 'kcal/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# rank = 2, +# shortDesc = u"""Default""", +# longDesc = u""" +# Reaction 43 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2 +# and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d +# +# E0 is Ea +# """ +# ) \ No newline at end of file diff --git a/input/kinetics/families/Surface_Adsorption_Abstraction_vdW/template.cdx b/input/kinetics/families/Surface_Adsorption_Abstraction_vdW/template.cdx new file mode 100644 index 0000000000000000000000000000000000000000..c88859f6717d3c9dd277a373d8588e9e6a600cec GIT binary patch literal 4539 zcmcIoYiu0V6+U-n);s&KohpG6QnfdV6DLk^yne*6q=96eVn|F_8Svk%)e z@sDUb)}Fcd+%xBX^PO|x7PJAn3`7@1oo&$9DsI~}se0)cV@+`TIFEe6 z?U-#5J!O!MI~f#}yP_JoTNIJ|Psw60V`NHijFvE{NRkCD2fP&!O%Scntz@x$6^r;K z&^1G6*z?$b!>pe&`7Oy{$p+>+iqn)_tmJEIswm6%**$3S3q#x?83qfJ|30xIv_8l> z-lY1(icz=g-R2gu{myajMrd1h*v*qY23w+T{^QFyV_Y%y<<#e9%=o1_7+Ge1&s@wJ z1x6a+AHR`8TQ%0B&8_LnpoQu_>GoEXvn^PCI04sBCl;_o$}lod|H2Q3_jpcP|1E)x z**NC(7j%!4&!_d@#j?lu+aBh@$4@>d${yD%%uxPQl$jt4syw}ob2hD?pRL>)xa{+V z1Y%jSyutU<`iSVR%J%i;^~RhV434MuzY?6kwAtr*(|RIN!=0Y%()z_jJ-52uTrl34 z*PETuw0=pR?slDm_HPj`()#5DilVUf`t@o3ig?PfEB16$-a7+VuZj(;uTSe^q8{1A z9KI$DPl`+=kzVm6ham=$Oh(x4@+B)&xPzHSIZj`1aby-57fO~l&_$*DLIyIA^IuWD zNF)4|HF$C~vs)c~IHEqT$*ZG_+EkpgW+_F(?d*9zS#(orhE<1hY?o4UUlbKPu7x;! z8Z2$nEI;LhTpX64Ih*eW>Xc_zi|k-&(i)M)=UcdatC?c?J+-l1rJ_cX$}{6VZS)xd zkf2|S{s+J2{_mt;hyKlnEB*TN_|gd($1_GaRa<=jhtJ%o?m6;0oy_l7cZ_|*6>QKY zJpSDrehGP5x>hwnHC}C=g~5jmDRT2$u$-Ieo6z%t2zyZi}dsmqJw&a!(us@Y_3&OAyakqtb?Mar=qNG+5-wh{8hz z>n}wwl10I!D|s1>vce=Rs8L#TBivfysS@mlJA2hV`--p|#UBcx3b60qJs^A|_sZNu zx2T~A8`I1UJ63@mqxS3AoUAZ|6$fl*9d+uR)57*Tft}!iD!@Lu#Z{-~pA@!_)!rm+ z=#Vl9DyBIX>`4W-6AXJ&f$ao!2<%9>kYOX?TF9!g2q_ccJ7N&WUT8zaAb23`Dj8oP z#xR00-hA4aQOIS4D_Q@;jk+T^B-3?}8UCa+e*2L=wX63o*~p*ld_cxq$qEPQ-rBqn8y@g z9t^1(S(+w<|RXGN0$qMJgk~w}Ny-T^z9FRGhg=6d+Rmj=} zi~Hr2HWLJN-|ReCnPzT|?Fz>>wU&zQ;u7o^dUmNpZ#*inQ{pdP9oXRMQ0+s)UB@fi zrCsI@sex(E1-n>mafV$iwm7wwiVbl=6n`#J1ow!dybMRtm{CPiatI{?U%brl3obbD zn5P};^ms<~`TNzxS9i-s*hE%%n#U2$|J>E9PG7c3^eZYXS0R{v{(ww88^nP6)xWP* zU?;KbGBf9U4gwkUMcAX#hVJ0!McC(8=W9win0%yH zrM6^+?aKvrm2xoHKcG_gIs*H^{2kJUZsIFX*gl^ew8Bj#*lQmL?1KV(y}+*0KK0md z0ehdo4mSh#J_Q{z_5Am#7KV+|StF%`ltJkrrQOuHN4@#rA0%%&|33g~! Date: Fri, 6 Dec 2019 15:57:47 -0500 Subject: [PATCH 23/28] Updating Surface Dissociation family Making the tree better and adding in training reactions from "Mechanism of Methanol Synthesis on Cu through CO2 and CO Hydrogenation" by Grabow and Mavrikakis doi:10.1021/cs200055d --- families/images/Surface_Dissociation.png | Bin 7518 -> 7518 bytes .../families/Surface_Dissociation/groups.py | 81 +++++++++++- .../training/dictionary.txt | 52 ++++++-- .../training/reactions.py | 120 +++++++++++++++++- 4 files changed, 243 insertions(+), 10 deletions(-) diff --git a/families/images/Surface_Dissociation.png b/families/images/Surface_Dissociation.png index 0b29191d1f62b4ee39f6f48ebc33f366a35cd765..caa61a4ba029574e6b3bce49f44b71d02de6ff34 100644 GIT binary patch delta 78 zcmca-b Date: Fri, 6 Dec 2019 15:59:04 -0500 Subject: [PATCH 24/28] Updating Surface Abstraction family Adding in a training reaction from "Mechanism of Methanol Synthesis on Cu through CO2 and CO Hydrogenation" by Grabow and Mavrikakis doi:10.1021/cs200055d --- families/images/Surface_Abstraction.png | Bin 8531 -> 8531 bytes .../families/Surface_Abstraction/groups.py | 3 +++ .../training/dictionary.txt | 22 +++++++++++++--- .../Surface_Abstraction/training/reactions.py | 24 +++++++++++++++--- 4 files changed, 43 insertions(+), 6 deletions(-) diff --git a/families/images/Surface_Abstraction.png b/families/images/Surface_Abstraction.png index 5dc6094528f2929a1a77fed8012bcab425928770..f5aa527aecc47cf9c3e69d0306c8bb9fdb85c106 100644 GIT binary patch delta 78 zcmccYblGV_5+@HEw~2_L)lRF8*|rK2hDN#uW+8@#R;ET)Mh3bDrd9?93@0U Date: Fri, 6 Dec 2019 16:01:25 -0500 Subject: [PATCH 25/28] Updating the reaction families pdf with new surface reactions --- families/rmg_reaction_families.pdf | Bin 265492 -> 217035 bytes 1 file changed, 0 insertions(+), 0 deletions(-) diff --git a/families/rmg_reaction_families.pdf b/families/rmg_reaction_families.pdf index 173e824ae93ef868997ad930b3a6b661e943b50f..e513fbf113538ba3b56cd77fffe25495b053bca8 100644 GIT binary patch delta 23526 zcmaI81yogS*EZ^28>B%R0qKR)q-!H7AR!xANH-{o!Ui`;mq>$1Hz=V} z3WDTW!1KKCcfS8WXAB1e_P*zwcg%UO>zZ>eQ!{V$L{u32=IzjVZR5EobY;> z7;*)!3lj(Lz+mJs38a8FDasPV1VAtg?f) z^J*c}cH@wk2f_bXNRTfA+3P9|?JJg>E=&j-O$LYwUk*ps@w1>x-O6CdumF6}q6OeZ z^YH=%aO5V!8@cVP3R$?2xv)S6K7S67qpJM|U`W150`TW+fDct1tPV#$i1S2Rg=s+g zE5iQOFD?w~&OrOh_5>GN{nc(6#^Aw`Pf{NvN8|26ikaj8Q4EMnTn)~RSB4{dz)N4? zMQuG#0g#0`9>|?keMq-b+P}IbuI7$vNy7sm-Iu$#me~j(AD4wAS#zZ!-8Q-Z>Xx|N z7c$g*?g0!gz%Ov&5fab=`@)d{HQ~tpvWtBYEZ2h^;le8ceqmI0IT{A({bwNL3C3tb za4P|R9o1hY0|25zNb5K^jHuTR|0~9sQWGDFr;xW0jMPc=Rt9I(!-H8!|uor-Nuk^l28B9 zEhu(%x=EjUV8|!>66mBXm<1fUJRgM=89XzaAf~af;4WJ9nyYR z4{}#z{q8>|D3CVBq$tr}3K-xG4A?(Lh>mVt2ZM28UTM!^7BG>tE!aO+C}3h}6Bw)> zxSY5Y7EA#SZj-=#z+bp9H9(Xfl);1Pf#H~NazH>7ykQF?Lw~@7(EyIZ9EeTx`}#AVNJ1vwW}u^{ z&72*C^U!+cn4+SQ*RI2HH2ig*k$6+ir1GTvJl#L2d6vMa@Q0U*mQOkM#YphJcb;tK zBaLvO!AN^c{-umBi8w>Wis?c;&+j^jY$^5A3>4caU`P1gWlkl~D}oD?5lgC2DdY7p z^+Z;2s8VGyE6X9?io_3--=r{o<~U49szk@>z+Y|vJT@ohm|ZS6Al8d8u;!@D5aj;s zSj-*0Sht<5C#AWh`%;(nb@4Q`eYpb~Gw$*sFSA|7aW3ltyp-w6O##0{Pw z5-KVUM~&*-rk23pWFg9T`=RTx-rhr1o}w<~_>t2&qdWQfhp_TNc`C=@fG2^~G~+*S zWy;fOZZLlX+9am)(^{FDB5W`zk{bRZlqIV1hiH=Dd249gQBfW&1aBBT3UPbzweb#t zlH#E1lU6&0yBP?zYwQa06`x{h@i{cUyVHIv2ifbsg8477g$0?)?`lXWN~rRbixyfY z{*eF5BkjU~txbGWGkKDjp&dJl0Gg?Gbjv4O?g=Z1Kgyq}t%9f73xuPRe8IyDm-A zc*8A8iBzKQe~!2R4iAKGpM1#Kn^G_On<&B?7~wL!Rc3tiH~AwY0V}y!RL#VjF4J}+ zr}O6){w4#h?TD1)g}Sq--&VtJWqz`6)MO2a^bPq^wBOJpBK(Y%qKw1n4CqUzSdSj6 zt$in9HcY8#`+m2-;JRq@!vv$~4-B);Tl@mA?k8cX-3qi`+6{d3-s;>(sQx6=?vWIs z!UrpjXy^9X6rwa?+T`0KESp5t-<4-$&{#_ihoy^lH=6GuhEVY^DSHfZ*|P|qZc0RF zUYcD-f?I=Mu5Sy!=EVIUgr7$e7+mfndcD-tEIo~B{ES5{Hr!^_=svdxCgSuT(agrJ zkEth3{Q!4Cn79@VWu$Y2s5OQNzj1Kwi()HYw>V+)u>!vvZuYzO)0RI%pLB_LMvf#d z%>v?gvEWY;xm<~A@d9cu-mutmE!~;?!L~H^ZJ(i^_ehPzVIi zXvuRoF4vYknYSu7{rt1!-PEH{5S!+=NAmg2V#x>-^Re3!LlWG|nR3VGgX1QM8Oh00 zpEr3QL8%zI519>~wez}SnE9k^AuoO_BL^ur)Ygh(SkmM7Tt2fOP2doSRG5?X1g((O z+trM{Yu7>?MJ}Ud8E0?h-8dR&Ka8NW-U^5uJE7RA(K59WoDXPdI{s4}`HXr0i=A{r z^5ZhjO2)UD^sJOWmI+zSf5yBfA=0fT@mo~wy2)XxS@6}V4$JK9*{x1tw~vXB0t(FB zH{ZCna7DaA%!hQa=)~WVV$Y{=UhZz{(1)kp!~DLwhd7NebC8sIL`QE-!%Ag{8s*&h zgR{QJXp=)K8ZY8Onbj-(w|P9v%h4^mK}ew7%;CDstW)hDzusZf!TeB?oL}>++w`8R z(l<;RdxL&DT1DT&3F&Gb?bD2}9j8}iKW1$mb#hp&Ums}=Dxas4B9f@g^CP9K+12k%D>|rq4xZ)AiF7yJ%@#Od_Ec$#UM|f&<3`Aw zo(h-Aaivqeq8Zpk8oj}PbyQ!_YjwT6E7Lz9e-IxrT5{%T>lgIK?0uInB0{&QzTJE4 zIM?QW<4JRjuMFzi7>`h1?#~Ia#H8M^qwwG(#bTR5fp`Vzdv{N=nv4Yfxlzwoi~0qU zQ(tf92O5|!RBorskNuvymqZlBLpM?=2L$5x}7*4Oj72V-v^oW`~~(LJRZqTurFPY7?$ z-SE6-(i-M#apT=)9m9)1D*&Bju!TldvPvR)+u-%=4wOiQG*tEq9^cahRLf^)ZLW@i( z*7K8m9PHH*=WV?1qMwy5B=GqAEL*ZCi_eGM#ozWXv>?3hQdYPCpKFAIJJ0TaLNq^F zK=h+`@{T-@hcFfovlD)WWOBM3Nal$5KWvIQ&whf{Gf`~5iu?S?uOU3hC(78k&J**z zoRnWX-r>Z-;7oaSvyF1@aI#Uq~YaMeqmb9|^E&Hq={r8w-`#ic~ z%94AFr=!8=)`TW^uX7m9-0QzKM@FWj0+(AlPdSs}9qv0Zk)E2Ka!QMKt2IxZz+R>M zz+?2WFUC#mA<^7-d)Yx+_iYzim((X?(vKEnrVj_iE=h(sI*1xJ2?HOo!92hY zT9`HwR2twdVTmY;PgmBiC1tjqkGBmpotP~DD zS%OAyO2C!?5K9$CfX^lJR zI75peHi1DfAG9{PG;%3)N%_$8CNNz95V(Tk=m(atI5=qQ1DP?kfoVZzpl$od41@@U z(GWi)yTJJuj0>&l2wMg~wNPkujx+2&r2p9YU;WVND-r|_%K)tC92eLL4CD;>cc1$` zVd-!%B^sLAXCK&I$PkV1r6Fs?<$5l7AUeYrHVp$mJ%QG9!QRj*L9q7#xS9&>cys9G zdI%Ah_AZ4a(EbP*2m^!!E?Ec~h=e@{z=~u@ns*I$9pvwZ*@D!O76;F|c_6)Oz_pwr~RgRbRje!P6oD3!U^Fwg!M}@-VV1eHLjjh}?jc zY0x|*E)E0YjQkf|8qJjsvxkVK;3aiICuhO#!$AcUgtWV@0S&ky#4O+CK~URE7a#`& zMZjHlfDFx(57UH0+jzmE&zt{5~cxJfoA<5D-cw_oN&S`*dhSJtN=;$ zvrFcx%DGmH(2ugm3#qnkS+iy+%H3;||$LxMu!QulvNK?}H8jpZj8{XeUb zgpvtQ0r2@6%n!_&hGByRBbVk1B;aJ=(FjcT-^~-}zvNbE+s_wA@3a8<%jMC#Ou!ld zkmf5yjV@wF_BV8(+0&PcT$}!{W$`P^b~CVh7nUK``0rdbf5HgRhhJfw0O*$r-7Sze z*n!yVFav1V{dGu#_|@q_q1U|*i-g04_yy3Ad@dB?*ns%Ez~H_o=Ksure4U-~atX^*MN`*ZTJutZ(gK25$(>7`CemSwrU zupp%EobQ9rq_$gv9o6qY@gwKO!;ezP`_|+unkIe4HHW^Mm{IOSHO1Slum5O@w>63! zrfYgcAqW#@NeW)*D1^0ceq6sRu6nwTJLmWmTN4AHv#}Lni!t3~rx!5$og8U)qu@o& zb**WE4fqyrG^g8!k*2x{dFL!g{ z9vgInYVLLvVo*=exiOBV#xbWYOfO2AN$6jS`FnVuP`vPUfoaVoAlanx=qJLPa)sXz!@fqucuB>YG<yZlm1Y(YE!Ixkc^<2IPb6`1xX_-Oqs8#O@-N zW?IV<&p$(l=#859SRIiz@ooLnBYB8blJ{&YsESZQ>mffg_sPL7@qyCt>UV5BTeI0L zO)mThI*~xr_FS>EWDAV2PTbETh_(Tt!MuWnv%{a2ynl6UrJa5={r!@$cXsEg8L4wH zfrrZPnLF1R^Ay|r7*)(Pct;nSwH`Y?eZx1U&8}!pCT4!D8SFf_UV@|cX*uEJ$l%i1 z!S#AkOFA>P6Pi-xyf&7ByFpJ?bWchT(w?BZ>k)zaCZrC1a>12y?5xS}M7}2tJ&=lC zQvFfny|W462k$fXJyiKkitfrw=CFpU_&-o^;ObkjjyVzHuuXm3b9T z4>*&be9=4%2!X3CwEENQ0A3~DgUl&>#OdF@*AXW9)2v`VOUl619vzjKI!H3U^3tlFVS-W?=?mE4x;AzPSV?5|Z@%$kSQ zm<03ECZEuSoroW1TQCc1$+8!T-wJ+#snOEw>Fw@*TsKx3USj1>8?uNOQcqlCL7YT? zCkvgPA#@{<%VRY<$WNeDu_(0JB0^iXQ!UQpAK(o1fV*+zPCHBN;# zYyXhBbanzv)t<=P;w(4KC}~;AOZ^!dOYi+Ui83~{r72Zww)=VNI#Uz4*1EywK$KRJ zs&ntjgtp$HlbqUbCH|J0yljHN`bWQ5DFtyTvB}@eM}Fb?i5v9uXvDH&?9GnJtD6P^ z2=11Rs_)U=w~H6|mc)XMS1r*x+xFuh?EO9JZJGmj@QB!1vip}h6b4s1b6(PrD#Y}3 zyQpieOXx3X$29HPM90A0xSp*eR~rWW%F>>S9#~SF`gMO^FDrZYZF$U^(>sV!7%#Ab zR?|GDyCKJcd=JA)g<9ev|9w3Y(^t>7!w^S{)H5AVrq2k=M?EASxAAt}#_Ic{?N=0J z5o_`rg-0LkFlGDFpU1dsWyR+p7n7*|^N%k@AA2@tB5vpRmPC!m$ousCwXc_?lWRFK z%R3fm9c+DV@ojN>YJ>Kck?pv&k;vDw=y5OQFU&RbvBQRmuV%7xPIHV6u?>R->OV6h zxaIqzDwIpTRa1&XH%}~NzO5yt=W$6{?Sj)Ty6*`z55tRc?#`2EUt7b|4#&e(ZSamO ztopndS18cR7@l25#$9{d4E+eWjVWe6H@g3dzU`6KNINa6R|5Q+`3)E!65)y?R;l#* z`*U&6ZpD@L+GcQ8n3F{)2W7Lvw-{4Ixp%x`Nh3{KwL^K$GESO^Qb}5i=L9N z_o<-em}nSiI_LySw z8~vOT(1U~KD*p=6(*c$ka3LWPG&?hJ8xAt8K}b$V0I&xo*#RvG4L)TD^sab~kkBQE zB1L0z0010R6@_&CTYVscgO)lF{COh)XaT|k;E4cmSzx&|D=dU|5Co0@a8mwXvl-$5 zfB{OH0-oTI4uAua$pEsDF>=-a7!wx1LU<4@V7x56T%`8V6pDZfgpaKuQv*5>_!(CL zWB?I?3qf5FmJg$V3;k1zL8qt!tN<8jaAlGgJ+BFb!9hN!E76NQH-qkftcm<%Ek_sl z1G~s?L(uvHjK%<w<`=87`HvllhF(&Z6dUL`E@ZOB!=`LpoR-UMIbk4fbt5ZXE+05066Cd5I{w=5KQP>@e43}Sv|WB{_+KWLiu|} zG*nCTq`IiAdDcTyTTTX)0SG{IK8GwpY!o^pii;FJIlAmQZ~y~0a-c1{sBNHI(*ZI# zsK*A7ri9%G7n33Es*?%Gz(l~rOyFV%FGL~GdcpS4_*oaif$ac3GC`l`g2*lcaAAJ_ z=ftFdAhhgl;5H&%%YB9)KYII&T+$5-MZ)@hC4*`1-F)2j$%1vpgwb|+*=d%|vopu; zjn|zyuJWMx`xgf#d&#&Z{=|AG{dSL=a_x=fQYm}GL@By{nu?QYt0hmznljQg&$Vpl zuEl>l=$>-*73!N8>}p9>z=^v4iLU5*5#^7cOS*C4R`a+B97+G(GQ#_K@au4ddF=7e z%07dFm>UK^r30qveSdcq%(^-G1*A(q{QW{Bc`>RMds;WG$Nb~LSi`EGoTRcCQDx{G z&Zisc`X7#iLHd$k=|%@^rua8fZ`G+8Y3R`A*dUqKerv_e>T)JqvU{p3%YS#7qwm_b z6rK+!{tEaDBAACw0%A+kd(F+}96yO$(hw-=E9>X8I5MrN>88$Eq^^0mj+$T*On;s# z>>KENWjjzVlU%^^(eXyOP}Od7xCe$&Mwky9Gp@pY3MHO2bj=66b`x2nlVQs@g(GDf zW1j-_exe&D_{O@ygM5RFmQPW4Uayaf0km0cKkVGs+Tjsr0A8EU(OCN4%Uv^gOKG>-(0taJfl;)r*g6Kef-gQ_r0tO8cV)t zDSMj#EwD{eAov`~qBH&RR8vn}OtX;uJS!kDdB-Rr-};`gwv#|wkx5P=r8Kp9jbV5u zsE!{W!_uYyILG>F%1ZGWK;5+d9M|5>?ypy(B$P%L_?p5pqE|)5pZy-7YMj+1F5jK1!G461#*7TtFTm1aQA00=ZF3f zl#oE`@XK5jnJ)^@knmNYLpSg4O*kt;!~Kgqe)G`VohodBXPW_k<08d9*HhpJz#E-E z!%R;O4<@xUi)~8g2uRF0tD5rieh2)*=44_y9@uWM^$&9NIA^XS&)w>BH} z<9G!p!Cz?q`cy}Q8&k(7W{JwpvW2=i=0LGdP?ukFdb?h0=-9}M<31@9|^iAd_{mg3#*p* zu&hI4wI|bG=oP-Fjk;YJ(T@tRuqm+&97|D=_8GAp`jvYyPuk#q=ezxyNL_MRq(_Gt z$wz`Y!~F=K54XJy&te;np2uZmYH_8_os>+!QLnU#8d4{%sNoVx?bjy?neO|DC*jsX z&*2lZ@L#99_zfhog<}E&{Qo!<-Y5`AVE4%Tk-M9f{v)@CF7{x;C?HD(wMJa_PyE-f zgakzyL5x3VCb3^kl-1@N1XjSn+OmcLskY&sY0eNlY> z_>;_AJqIGSf|B#*>Yq89bnm1{vGM3as=p4U%LUL&W9;c5PJ^2K^89)h&V5(+lMc4p ztWn2nf!i(5sMBOp=(jC2l;k>fI&ELB)cHMJ%ll}x^<$ma`OJ#)^q_flE34xP%TxB7 z2=7^`VkM#MS)v$PTOXY~diBhL0d^Oh$u*jOyWc)O_afYe@$rs+OFs<6*{5YuX%Ep# z#NzjP5TxQ}eNFN#C|9H@(kO=^O!?46#Cg6jJ4$iS^lizwo)gcTuR69i!*OK4C}~sJ z=IT%tWj5x2ZnNP|q4a8l;=Aj7g(zRIDj-;C?AlbyP)nZ5%{D9fxEVb=dxDj6)P_r{ z*eAqTq~tM?)k_95Up~?1=L~WL?3N;$yADy6t}z2mgGXepPJadt)RY*<6vJJbbv~{$vj*`DeEgDUWgsP{A@kh9 zt7VY73v&&BQ2e1sX@p^UH)+)%%5(jr0e=!2m8BQZ(c|%SY}*FdY*{jFl>Mo}E(#M( zvq3tHz69dINniYTk?&1!gs31l4JA!&Ny@bc-xy$JnAJXI6|1`@v9HWGhp_RE!UJKp za8l6ZBS3(LIyj*057rFe56->=@UZUu&wEMW|G1Zg1jMiIC4qnLCFpM`>j*W6w5G8j z47J?J1n`^Ij1NsBv8!^1oLM_#6+sCPz8dmrnVK~DlOPv%l$1T|2O;b?H7nrZRMlF- zZ|pW^jMId*&9QuP#;bbPH99#;IYHe zmaOKM%7)zi$a~CRw~9LSm~>vtwzWaI4%!FXvUo1|k+yF?N{4NZy{?=+hzloiy~p(Z zw!K6T|G;K<3JQVqbzR`DKlLt4)i1|7!l#)0u{5G2ht54yEf{{UWHXAo99FJHre2}`q}cO*{qj@ z?zDXcVD%`W{6SCt&di%15PRKk_8Gt5 zUH)my$LGpHL|im5>?u=ltKLe4N2KaU4=>6nHln?BT2x4k)Vr6OORT8>T@8XyIqlc3 zp&PGZrE5hS?&bqBRe`kn>p~h*O&T(>p(RI>0oQ{t)haq%7&|?2q$pj(Ofc+YNXZl& z-;h4Lr7d4Cwk7s!ZY=!DIpYTZh4wB>fC$Egb825S&2U#iAX88f-0cG>kXhvt=)o!= z6b5Co(Xbx?CmeM81wD!{JQ@5|52yfwqM+mlKo=(XkGl$rql-TP)ljyc|3W|n4kjqV zZNY_lfDAlshk!Vg#h2}XOh8Zdi)JoBNC<=gxfpt(14x0SM6PnX-NO*%1w%>!k_#XU zNt1#WeSkb5Bzh?gU8z@3Z6R?qc0Z5>yLgUYCWRqEMF2F}2MD1aE@;^E=P<7Sg<@Iu zLtKX4OrG5OaEW5$N89A5_n4>NA>^jj%ql$1Xoh>9DF3$JYbJ~Oj#k*OZJm28$fMn? zqhlve)9n;kAB+1C0|Fs2kh^?t291{@lYX<#mf}9wvl>L zb~MGbJK(E^!-r{NFsPD0yiAXWz1h1p(mdV0Wtkn^@YpivO>tr$SX-@T;48SVu{;T* zq2^E{b!Cx^VZjN|GmbyrcbV%>B&;d^)aIbH^RW!^6Ls`AK;-R1zG#2dTVAkd)$@1u zJfF!f$>+Jgszz2=F*-k^`h; _#Q1#gUra{gZ?l#zjitf6vyJlkP*EmZ7iL{&tEd z#*?|$`zhPkrW~e9B7@&)Y%D1-)uT*z`tcbv#SX_-C#u&FD1U;c9{3-83LjiLk9W_B z3Y!@L#CAWnzQ43fj;P^O&zL*zTxZXWb?LAypqCqfOpbZMgca%@haqRTUUR=xBD~h^ znW*<`YpMF9T5E~%x#9Xz46J9S#T(&6q9}VJ!|2jGV9a-6j7^g74F^QGTB)<52BPh2 zG9qP)b>EO<+DofHPS^$L|2)ci8LZ{gi91>6gIJHWbva@giq!bD*4NcS??tqM>ilDt z0dH!cVEa1y>Q&ODwV%gB#%;najMEU5#RO4^kfL+?vC*gSakJT|}=P3JMM!X4ykT?6azWes#ekysh9pAdU3;hOZc>eiZW*Jx0P-tDbNUqgn1MxI`65 zUp_(zS9)IXQp+-kX3o6>aKXgUD<*sq4OdK9SVRad_62Z+fjVdZ2IrMO*HFPdFQNb& zM9cs>fQTqKG6P9Hcm?ri;eV;H_AD?D18H&K|D+e7xNd}ll+6E%7JP%^Ra5}v`3;31 z#D_1#58}i6s{jfHHj_YdvL9ePXvBM98vw<4|B)kAdi40QyX_~H!H2b=( zs8{`V<(k$OCIGJ{3`jg2UZEQ%%?~|A2sPY`fw`TFquM*(H28g4J@pgnSkpDZL}4R;H^qqF*V}s=85A9$FW_?Tp<0s>6uis!_aSR@~t! zWhF<&$NaaELV4Q^k@^;=?rxpm+qjgZXlrzb;t66`Z zE1I>QZ7*eq(iST~P*3518VQAjuF6(f<`<2G-3$AitFCIU zZ$u9IUVbrxH7DCOiHjz45t$W*4GM_b$Fm%74z(!XxDj~^`1rBF;(d^Ck?y^Nw?V}> z&2hTK^%aDatP2DY&8+XwE{pjf{tzH&fcHdse7yV9up{8w%OolXha@3_Vo>mXb4(Vb-U zG(YwG0|mif$p@Jj1L5*btLd1AHJ;oVg$XhF_QeIPdkQqVby?H}bPfeZi@qUEi_+rMy6_8{QFFNI);!ekE zJING>I9G2bZ+x~aHgzXd*qT0Lmzq7dgSB4#ns` zqKO#f&l7pF1MTx3yaBcI&(|m;>Z!g@4WDZ#j%M{&R|y=&J@@<*!`)8c{-i<-t7j>) zaN>x=GH*|xib6!U@kO>v$<)#an(2PrcMo5(7Q`pyopCFAIzqjV1rE7%+fN*XogX4` z4EXSSiWT$hW-T*Owf;i$ap)B{i#=*YuWZ?F*~o@C9l_|Korh#B`^K6#)xGMso}t3p zqvGd+fxe}|LNvvnu0Iv?S`(A<{#X<-8Y=1F{ASSVwU2P-*N3YQ3fOoCXKBmSaucF` zv!LHgWK`;BVp!({^t&%9nMc!jI-V9Z*setkIRj+Y<3IGA~({on;0cU ztPs{Z6X| z);jO+^SAWHx)G!P7~PpCz!~A;W;Cicgt2%ZrP>4+SqmQ4rPCvVKSr`DI8$#<-207S zhB`o9{SI4}*86r=P~pQw{NM6trXL8uHu4J2ZY3yOl{heNSxoRvNkX-2iSWQ}s@NXs zM@`gy{S+j^y3tnbfEVXfmq)or?uheNCCI6f;#pDRJgt4e^iBJY#&vEgw~SVwI->A& z?1O^w_yMiB1h@*#3;xryH{p*e=4a;-0q4g@;u_aCbAA+joki1Ou+Zce*m#va(A^jl+N%1UeK z%qv5)XK1NG+%wur3E2D?O|IQOGxOGJv$mAg`YqibSUlhN-B;6O@rcHw=P_Jw5ylxK zAYWEc&X$47sh70HK+sI(=No-hl>EqH546^YR=eaibN6T=Rzp(~jx-woz2CPU^^$B7 zO;;D|dfE5n8@TO{yk_frBdhq>tbXjF^r_uCuX#x3Z)fw6Hn|g{h0mA=Gvlk4?$eUO zr{n7}5i<);Sl@V&!^)4eM|Eqh(-GD@-(1IJ)qN(N-9lY`J4hRn((kt+9{G0Z&xdsW ztn`}SY}^(R&D5XDF`sYh=x9?MHh0Y|DLGiRvU05No$^CBjD!lgZkqSi+gUZw)}yDn zH59g!ith&`Ju)7OHsYhHS;Cp_#(J~Ng}*sI*f2NoV>I9JAoJ07-@?UDD}+<= zmbPX^? zEKja<`WtO zFdF;~w8KDk4mbfCs$tQ>L4@KzA{a_O)-GW9D4<3qCiZ{i!+Y4&aIS{= zMTS=s92sBko*>A+tgqQ1#G}l(jPaa2xedR!TT{H-kb8Rb8#RLOPmKP$Oj%}u;Rj*n zkuY{eptbWk>A_9ItmjFBS%zw@Z>)nAMSD*{kNp5Tn*%FkUt9^}SS~JK$u!TgPr#47 zvd@V3s}?)=X4G|@xXRs9Mm@=RR3Al%A}Uuz2>>Jh76! zu)pe1#OEg!{*O65wF#i+fpBnHhlmul{~yLBM2~8f<|jTSG-V2Q?Th*cF<23j+_bZX zS`-Dxb~%V!fh2Co{8DLQA)m=gigV?Gv&N_No1B*%2nNu zep05i1jF9^d6~P<@wJ;fdJNQd_T?7Q-W}j`PW)!(6w$0;SMSJE^{@~YSH(3WwZ{LD z*$8+28kz4|-L-)E!~tUp!DHRj4Z|7lN1nth^~AC9n~fxM0i&&v);5NeGkOO{1Dy_U z(_~FMjs~)OU5zU5J`DYViQ1zsA%9EHHu62De(}c+R;SMj-(`;FqE>gAl(=MKaA9H5 zi$aF)EoB$`0KG?c_SP;|ckKSjDr@<;ct7%Rv9|&jbpRO(Vex+oiT}+k3qmh&$yEWe zfcRBVP>Ks*IJ>MYF7)qTcr7F$fNX;jg>Bj${P<1BT)`NO3O`x20+kiA#a;GVL*6ld zp%Z1ffk?`!DalG!;VPgzvb=TN^;Y|jBSFDf8Nyw%&Qx`_N%1T$=GM*_wZ%r90xNh?K!cgHk;J)+|nCzN3KmY<)=t=YjQD@JhZ z(`y*6t0k7OXx!(hDldNJrFpyh8sRf|f1hlr#HPUWH$mgSLS%?V;jXGq&aPbV{;Xn# zYN4iWtH&s`-Wg!|4K{MzBt58!Bv>!bSg=!KI~!`wezuGFTv|}MSQIFdU|Ba>}T>dUZHsT$p(@ijH=34hVgo(>k z05{F<=fcw?Li>7ASBjDcIV>702f3>Q3T>;J?}nn*E4SIY2G~9D$-rKQtVaI${_sTw zGtmGCBKMCC`+YT;O(EH{6!h#}&al0EZDFw6l>@TWoFAOxVpQ95H@@+ZS_F0@Lf;n< z=vx$&HDJ{(kCC>RcvH>4a%|UZczdU^p(crN zWG*7>ZGz#?jyR0D^AO{$f?m?s-f_>aRg&42awyTn(J?6#|2{CSb;|v2ZKB6X+>n5#Y(9tc z-&n#0LiXGf+JAPtEe=sJx9`3Ce8%zWG4q_Ieba1Z8IE7%+W3s<`2CqR?<7atdA^r% z@|BHr(WC?iQ{vEQg@b#u)|3ji$K7+*6b|fjo8huYnGoUkp|fYsxnS(_eCA! z4d@C!mxS?ZvZNW}GLBnF$u#Ia^;hk=zCSzl_FOM>oNlR<` z&M|(_R}L%bzR(xy%zRSn(AhABka2y#?@Q^m7n*J2v{)w?cmsCV{(EB_ra{XqW3n!F@;eI`#G9zQ-rKB*&aVdx^t8#NNyh zSBjG7Ej*D9RcM#u7jtua^4Rw#GijnuaK_HH105&5it?D?a%4ee`sp9;;~u>aOm|$w zbXS3!WWN-tBN|Ve|Aoi^IfDh zS$E!q-*$t2pUWS;Rr?|Z2P4T_(JwGFS&h<5A92i2WV_9aiWCv0`FbXC=t{=hi169n ze2JanugEG#9?oj{`7`HDwGhrhA-V`7jF9b_ZI83_$A#uQITEoQ=HGL-A=2|IyY{`waN=iBvV5o--IMs3AuwMego=JLsWPT{T%{3&~tuBq1wD=o|CISSaj zoH(x*Z-^*Zb71r&V@=0lu=svpB$j+;Hp2BW4^bt6-1#y<{PaztBbQ?1(~4^j*AlCx zWfU7W9<8r(baxQo)_BgP!P(2&sER)e5Oy|ZtpM*87Noxn2~|`m)qGT-Z6wamv|8`i z?HQ;NKh;)2wvmd{ zZH$<@ZPuIh%d=D|=Xu4R4|B(4Z&=r0c$7(`PyAd#0_6`*bI%un#_HNnbDm5q3rY?o zzavlo!h`dJ=CEO9=tFvROM=_Eq~IYT--_poqmiGH@vjc5*X;tB^=0ZJ#-E*;Sbdu- z&;O8WpxzwV&+w=BCv>ZJuI0(SOv7T+wRc=a?B1sSskYbnJL*yNWSPBEvzLo~RyRg! zYvJ%Gzh73@N5}5O#@-3~e1xz7V|Mm;2{N%Tb4Ex5oK1kxyv@bmobC)Y_qTR;eayRC zXKpQqdc*~e+*fViXf|*5ZGMk#F4?WBEkg%jXgC~wX41R8Uk`r$Sb-_F(w`#t>xOt= zt8Dftg0K*S+CHXy8zmLXYou8=u3vv@LzPMH$VpVf-&6m>*kZrLx9 z>Xg*QSvQU_Ta%S@FE1#lFYYpZzI6;}!bSLnK$#P$2SkKl`05V2d;_BX1W1R0Mpkgb ze;9(O9GvW*@)0(Pp1rNRtIZ>~t2FjS5kI{HkfIRb|3B_HA+bxKB?GCyyyD0S1ui;9 z^q~IVf@t3 zQYFPRx344n$O|jeB5!@Eecv|39x#-t_%g){9vfwVzE0oN=vaWzv79(rk?WmiM({&eOq z+MkX`EQY})<=7O?#s>mv%S&8_(>o7%3DZ1;G8&q@*+lYqlry?^5H@lSRqxx_1hOWg z{tj_JbD6w9-rV*afi6iy`?yF+ZUlV)mTTlj*0*M3ZEnArDM?g3Vd_SqT{TOMAJ$eo z$+L^HVEjucuB)u&6sBt&qWRhV&*O~Xp})qufU=Jv8ImW=UhvbmU^@libJFKY8{SQC zwLMf;;qr$he4bHFM65eKloj>*DrxIATb4^{ zg2i`BDbpgEGQWtu(6G{7E5{4-;}oZYA^*eD!Y{7_q@Sqw*Y(;+iWk6# z$;m%9#S1_!-EFS<`!;cA6I*@cGo9k>3%N4;D2xBgttxNY-+N+ zszZ&Jgb`1R+Cqg*RDRBjzl|yzO?}E?uf*vWu>Go4mhPEt8$V%>xLaGb;?kp+Sq{od z{c0Syd22I&{o2f2=eYlxt-;_oy2#Y6=EW~u5$hBVfz0?go{tJaaXl$beWj*(hK|Q# zhlq+B3ULE3Kdfg=24M3j3EYhWMle_kWA7#}GfJ2t!YlK;XSoNv_K%d?6Ry2Y7jNRq zrX?smV@ieXXhu&-j(3hLkPi9dcT>H)ohL_>BHGIQ=|Pge&f>Lg-{r_-xQ;+80g?XS zr}%n{FR@j3ete|O`M@1(mpf(V`T}UgTbrP(_wp*nPYrV8aiemqbZ2$P(CIpOca!nw z>AgPwQUtYxK`XDa)Jv(K(;@Z6fml;)oo)jJL^%1kI(wdUFvGEYp325_XO$Ueyl^>? zrLegD+URby{q!EZ6?_yTxu!DB#LHt?S21bIRQ6}&;m%52?g=rI{G=+8 z=5g}5M`(`Z&L*;ApD0f&$}`^b9RtM&;lu$M;^nq7v)jDJ_q{~XUwlalwwoD4AHS6F zdpqrmc(>@U{$ht++VNPzL*wsUGD9^65lirPp0<`6?w@wBP4#wula-wjzR~)(^W^pi z^p02()a<84lUck+Cp#(&N@wJ5ZmxC1%8~bykflQwAZ=CW@K@gF`L~XG3o~>4J_ioC z;YjZN5X&IQ{4~TZF7vR3)jWjY{m#xctjYT|t2d>KC2;ss0|xFA&cZ|j6nAaHv6wRpw}dWW?7;kzQCcZJT9t&bS{X6H_A$C6~n z>Aj@!=cN1Rq`C2$-`+T~WIb%kJ`ak$2FGJAs`oqeP8iPj&~kOXwRRHTTiCz%j0BSz zu1FeHtd3d!EL_9M(;+Z7oH|)I{r_p>ETEc<-UcqbAd0{+n9`si4Ffg?NSA8_2CP)a05NP~d1#E_5@5Tpd88D)?nt>pKDdd~m*f8Wm8*?sT5&%Mvip1WJW=Shh( zd7hf0KaWjL)iEkQSEI|!j%b9lRXn(0NM=Uk{Y?-CgV_qge!^h<0&lF*>k9|Y*}lhn zNtKZ^zWoB2^`m!6+n(>f?;Xw%TQyzx>z6#ZbK)DwMr*Rx!)T`6)Y)q>`N2KL_Yotc zzXZ+j@cj96r4=?+eI)|DCnuZ#b}83>T-J&hNG`$-MJ!Hz+`__P5m=Q2a;4WB;|I|4S)Bq$lPBj3biqil*I5QRicG}1pu_1CwYoh@GE^-#P z1q*6%1zX1pD1jA(u&Q#WTKr`;5FoPwdN}Ta-{23lA@V2g&J6_o^gj9DKkMK7Lbw1J zhvt+-)>c(t0C&pY^?RK6p0@}dzspAHewF?1;XHg^w%g3=qSU0M9j$LYGFI&7(J z>WVD-whYxa%b^OC$A8iHShTDNHy$ccQ3T1kide4hIEM$L#N(ut(5HHTX%p9asPzu;&7-XX{ zJciVlbkx~*SJ3g(yeS+mKYAD)ANf9s+1?Pl@7 zRThi=6{E!Hgdy39`Wi#J%LcHKtlY(TCiXFZ%H8KjV={PI6>~r?(jjMsp{lBcJ;;pZ zx1AElhE)FI0c119!0>bgTqA&=M(;Vbf@@eK5kL<7sgZxJ2y_!Tvt#&QUr7d0fD1Gu za9o@jv%M5>1$>0_|7*YqEE71hATS~LM;7tdsrRECumGA7h(my~O1OSy08a?A?w~iS z6LwMqkOqs8SVm1ilMrMi&U!_N#64(2;+i!9CjtNg!VqWYbK-h{{i!+rv0Yk2Pypm3 z9L_%fb}0nMjTr**0HM%XEF?u-k}2Q|${=C5bSprZ6+E)WEkpqxY+%qQoKX$1%?7Rz z%@81{-#rhIgUi>kdEhoVzW_{#pC26YB0Mle+$RC(|IWekE&#e1VJ3DRlmU~9jRy*h zyTgyCWIQgOOZNf~`x~LE z30`qic&sAJ0Lh2gt(7KMD@w8ploP1=H_2}sXIu}q*W|@Jyl*Et2ii0=m~whGP*rx% zl_W>dIJPxp<52t>68*U^F3Xr|k#tih!w0FzUgXKvU3}J6z)jQ}A5I!%rp$STTN^{e z8hKGgggWVIG)GL>)9{O$GT{Rs&Rd2AP|CEBc2$jB;ZLzy;U;RU8XeFzxDZXG!b`GiX3R8EBzzKm*ZvtvE`G|63=gDr%8N(c}rDw{8UQpLC7=}{KU*{3+ zGwRLmY%>CwrL4vjNtpu&vQt9@;=|F<(B-OF7N9FDKg3molt%gT&1KINCAn;F4Ep&^ zr2=(ZRa=dh?&ZP;YDL`jR^NKG%0)1LW+S$iJ( zBW@8bMqk1IEa(|adqAHooANEKuB-AWk{9jgTBaOV-G5Uurr@ zf5kf@+NE4Hj`C}&t97p3D1Gq~a}QG&&L(#LrHmrEsH)CR6jo#L37 zlGdRr7r6e=f9+LD+_67E)=ZXZIe@gg-o;YM&0A9%s8YTMXKA)5yJ=)1Qie(MNCLQL z`P`Q;l10Q5@{RIxDJ^UlU(bETPM&wkuf+I{DVhZgXKAC z@;be0ymfi^ZjH~#vYX&AH#7kw+vRen(4DsA+m+f@Xd+tMNkHo&i71y1{?b7NWfRkk z!pfIYZW~>uKAGR#Zw+imkIe?JqcpGOl`G=y+ycD_ocQ`RwfWz!9*RzJsmmB0#8pW$ z*-X>Lc^qv0*qrZ%4~AN8RK?s{kD&Byu)$w&rk#0ldDnwxH0}o7@uUM1bLdttnK?-= z>wsKafiMOb41NoH!9-$&eGz{D(0XOXL`nQ(wMSreX|%-0FiN4@3cIpPKfc`lViS>l zz`Uv*xfFKI-ejM-0Cm4fnk-i|aG%hmqAKWEskDC8t2VgCEk zCk6{14b1qlT6#%~5{;9u-k}uS=srQo39&~Z8IJ~!H@k_4Q`f5WFw?4s2JlN9X|Kela}`SioA3Yh?Du(Kd9C=Bk2b4Td6>>PIfaG5}q2 z<`!Efs#WZ2Qw>HswG)*~N19jPj7fO;{sQ}fTWJe^jb=5XE>z3g6LsSB+Ah4Z{yd@u zA=X3u#XRFtRaDsVeojfyh7c-}gTK>_TOZ5X5O zk2kx~C>qx4WdEzLttOsGSj;o1VP2Jd_j)vy-jR`#?WwweqIBEq^UqJW8hu-J;C(XG zr<0Cvb6+NT+ox~w&Fh!r)8wm)Ht%yNrW?&VwjtBv4`gYc(8*x37_;k@D;TpsDrPf2 zyRZXUS^B2E$~Zz&mz&GzO5_+tD;|XFXgIulm`Yn|Yhq-dz4n2PTXE_{@xX+d>k zf59`+yS>|6qRQZ8!P;t>xuLpWysUwSt1}pLr}(AZ2XBv*&k3I!dt-(!EWKaY4WFMQ zx!zwdO9wgH@eHrRNYc^i$GrK}Tj@Jx#Gxy6PkY=erXIH3$8o>mGf=$|>UEFAcKjMT zA}ywV`^uuF&&j58Ch?Iey*(vOan4f5KKIHZ-!?}xS<|C0@vjs;cQF#*H=i<$$Utvt z-@e&5_Va_4p8D|;irbv4K=;#bx?yBQU3hyGV%sgGs3q5gg=p2}&Gy3*o27I*IsT*j#J}D^ee7TLhbOLSM7q=1f8%jB?(4Kb&|2Gv zT72bU?)$ow&^sT@u}?ecB{R;IS|-?=la=)zjPU3pfsl>wTH5jw;xpn{OYC0nrq$(e zn9A*{AKVM|E5zifYY{=yp$}&}0_&_dDTY6p*RM;lvPSP@QmkaM?UDVT@juo*vs~NujbG0q~zlj|;p`CKAO%P0u?w)kLht5Q4G2t3MU1woV zIb}y>w?el{q{_uQT_rf!TdPoM`Z1e_>r=i>0h9TU%@5}6{L(N)J}JVup|lPL$=R^- z_xfYm_`2GHjjLlUzh`vUUY;c9baF`28Z7f2d(Idwt)})i+2iYxX^;A-PCCkddmgWs zOS4Tm)>dPry2?62!}>oc7w_??pm(TTiuhIz!1v)1Eu+~_>xF&21)jE=!~CsCLYMS|1U;*yEtd<^5|-$NqT@M6VK0sHLyDbD z7{C0MRLk_B{C|#Rkl>!{Dn<)sNy?|>V1YVw^Fj#29+2{B+xVcEz$7W3K9ey&lOPj6 zn5pIH=*EQj#|tPqSUQ4Fe~$u{Z@Ab7__^( zDlbHfD+J0JVsrm_fOD*UUsq_o2)Wq}k4LGG*qph~zxZK0+~sz?MueW9&Df)h7gH;b zG=w4}g~#`f)+Eag)g=2}(M?<1TlN{0GPR|Y8J9@q^Ez6Qk$ENpdaRFn%P>)@X$t)z zl(I>FSH}j!rQed&NaI@but!#t-cOli2qLwU%0DA-K(3nJye1PX)1|2%LG`M;CSyOE z&oSUi5>Xy0d6_Say4#d=%vX=X2S)y?jf`F28a))8tU*wjsbzN5DPDW|wW&~#=9qw~ z`T%C&#$h!7n~vIp&W>2>jw8%bM{rS;dfz7bh-|gYsHC5_U{455QvSd}B*|756xu8k z66h;d5bR?eAW!OxnQbvQAiQUm+?odQE~nFLR<_m=9-eFADJM-at#0*iW0)fC9Uv?r zW!#S^u`}hVY7q^2B)IlC=6GCK_p#qbL#*13oRZ^cg0W1e!xwzW*4vmdvNh5S^kgv4 z072S7o|E}-aLE9zxHmwlmsU&IYn`YsxPgEWS_ZzFYX{ppYKM~ z3gXzMY(w#ru7IGQM%3UtLx3eS|D~sf ziV0eNBmdH_x!JcEV7rAh1)eEf2~qSJ(fQs|joO$J9rR~FG#yH~qqZ}+I^!kPIdn4< zZ}U{gwH3@xB-l~o%H8i=eXM#SFtLg)-i=e}AB{q%Dv%%b-gs+Ex4K2Xs9+lp#Z3Ow zK<{2uy}0SAE=eK7oYm;}|1?<1jmp>yxU5baP?N8!H5$jD@q3s8Qzh=M=>Mqc9%n`! znD1cY8AYNaVGm5C`>+<#>g!1C5ZJ394L;~xd%P!(5_9?>jP4OWs&(F_Iv%L;D)UfY zFWYRYCsQ*Q9^%bhw9yb1=)&c%*+4Y5;oS7%-$CJnfb9IELD{Cw*>ih8X$>W7Bv%SP%NbjUBpB~N6Q z?5z9^iQ1ijctv%!J<}`ktrqNYeT-YCq$(jcum}5iIK)y)q~{6g(l{4GPmnTb^|{wi zzO+0}0+7{4G$9v=+c*)`&6u=$SZu+&! zXF52qoGdXo;iQpd^(rU&bJAvmrt?TajXH9KK?rI{J->NE(;M=xWo@9KVCY=~v7YqR zV!fBOy}`y=)JB=Q6;Zf}a>drPN?@=bnolJ;BFuJ`X!lR}}ImbWYll{q)1&w5WEypSU_S!xB z^+v2&zWLDDU9ofZrbsf*n)D6R3%kt^Z|F@8d~2aEhbWjfnSVF%PYPJwdrmsh@orkK zJ#h5!*~JekQkI09MD264EpqHcuU|$`%^-Jkw=p8vbGm(b&qz+Jz6*DoF&yS^JjF$J zQrw7jbOU7IIWaM+9XV)194pi0!8~drAF`_>KJ{e2? zulC-O7Wk#-{Hmb$$O*f9b0>QZfF1MiMXC4_30HQpYb4eC>~y9F=aIzmDGt zz;s)2W)%88%>MQMyIAIC^68^KJ36i#v&Xvd_IJmn{6qI)ZsW>~l=*upX*M3O#>Z2{ z_cbBbU@FzBBwkc|`ElN{eBMd1_C~kC zL|)J)_VAgHRbA?VPWf&~W>7R1)^KIUjdaADbHfn`r%xzq&)SdQIgcR2);Hl86G zjgHz;G-}i&{?vGEl1aQGDjJW(fW{b2yb@!gCMNMrJo5im_4IUAb8{uB`>uNL)l=8+f5kOJ_c^|)rgp4SrQf~JkL4BNU^v*lXhp^N@fD%AGkX%jP*caU zL`7(FcUOO+tG_R(D45Yw5o$^Fb+7GRoahT0_CP~oNoU8T?hV2Dp^mN@}$6YDVp36Xijc@Zbb5-aOJ>zfp*zcqL}U6M^kV2 zlC_Hyy}?m+O*4XZ%e(vf`xf_h_VfphDm6M9H`kl!=Frn_RAN<1Rk%tCNAMGEo&BqDjsC>y zo>jP7RidYFbcMSpCC1#hO}{A{`s-TzF}EVr*wheI*x7Mr_N0!!L@lTs49%Wo*3>lD zo;WqJYF(ngb8$yShkLKp-{yN4Q^|v#(zUpINoUuxAgRepCsB0OXau_#`2R%Ee zgcUGPXI~#yM`;;UWB5@*?AAnoa8#%z)ZLW`^{iUk7wTW$n@EKE*LQEZWc8Zi1Kkz- z%E=jf4Ka5m7JPW!bkGJSbPc3nwfvA5UggOWmX(kv(-Ct5+NBNB__hvqEr>`ydx zcY*`Rj~S70B>e;kcnJ!~O5{|FJBPrFXXhO7SBXe; zX1nmOn>4MpW#)<1y`3Ga8rp0wa`0e+kSdWekic!-v${F~xkOMUa)gXfjEUkvW5t0M zVZ{Li03i@C0!p|b?OmH7KgF_ZS{@IWL(bhZxnal<)4i5+Z{58tR{d6yMyg6c9}5Gh z3V8wfcEtlcR@i zPfEi^4IDH4oDotudCTZ#NwIFUq!G#QJT`nFIOZuS`N^;{!Ka4vDk64@t%z8ZDP|Fh zNF!?6;Vt`F<={lk!61R2%ZUxsrq7%FUG9Rg$CA$bJ0-S+E_h(Mou*3l*6TI(WHDK>&<`7#754&h{IEbxv%$hbsP(kMOtZsah5qLg&XbdW8@F2teLMh{gY%j|y1&qG zt8Z;>Zpg{+xrII)&WtY}Q(1n`>V2~eOC(ng-I~;EEzIJTzj2p+c z$?a-uqe4WW6K~t!(bh#tt{cg(CgKD4SD#7*`DZm5K^}o1uN>GgP- z`E7h=O4_P18CSZPU{jZ1=5^BxC`Vmp6 zC%2}?rGETPV2re1oC-5v!v?B8_pO`qdB`^yP#J*7gO` zVMAQ2D;l}%py313^dHEpqvTikXC?%qqjo@<2}DQJj9P3YI-cBqN>4I4vmTM?6*EaB z8m>-*eDJ^oJJW=ISt0%5-(2tRBm&^`fj!aIHMSv-NTOqqdyQ5^^fV z)yZMy?R>|dE{A6~#`^njJN}Cu?Q>t-BwW4whopWtYgqlShp?e&DfL-;=upEoi?U}dd|3XTxnzLIe zida#Kf`(QdHgLf(d*<}&$vNF4?8gy7QxF(9>oMzAWnM**4Gd{WV8f$yTaqrvp@Rnw zqM{JU;|GU9wIvrhiXyicMK&y33knp(3C&nF0e*kM82IPH8G+=F=Jh4-?x;_mf#6u& z)(>&29|qPg+Aom&>B4e#gPPx&Vy2X7H^qz64RL?nFt@pO%IsOWbOYt;0^z_#3kCxY zOdtV|)qPiboQ&R8!Eg}BlNAo-h0WZkS!Tl|9~?;BtgsD}xTqiEL_ZAtG%+NQoY1i* z8SO;qEcvxg>P5(L0OBm{nFLl$2_(%#x%z?O_H4!yGo@TW6r~^H{*J_~nn}}ZXXXS% zZvDVT7dSvL(S;lu0esHVGjv!$s%{`dF@HXKR^0bNQ~9Y8=}(i{vshf5&ME&;)U!g9DWAjpx(MN*A8gUF!r z|66?z$jK2s-O0@t3{U=M9dQvV*V{V4uw8^p*MBS}PwU&QRDe;G3NZXtK>k>gky{0@ z=}QG>Gv-hTJ3p30my;C_qKhDq#}5yK>M<{Mv_d|Qx$qk zUmg$j@bQ;hsGA@wVLOgA>q2eddtd35lAF&gS4U|1eFbJpnWm8vE=ox#VSg>bJ$lnO z&zIyf7V157)=|;!LMG+cbqhRpQrY=c3SEycHcXn){ohNlTEXV~4kk84g#qUO$NjLK zK5SYWNFH{<{xr=Xy&qH99!xw)BrV-bF_63IyjH?Nnmb27K)!2)NN@WMQam$X!7fjP z3S6=mgMFS6QHoyrE`q#$`la;V%>Hg1Oi{Ffr_P-zFH`825&sN@tr^TEzrq#?&;(pE zROseRGW_L>lGk1^o+R9SqghrWH2o%^C{e4UPOco7bKy-=^2u{|FS$XBAb8T{$V0 zN8?D8k*qso6L)oSl>(Cs4!tQPot-l^F+y`0w9R)ya-2QH`fRzpm|C1mzHzdw7ywF( z1l5W(wSb~31Si7>j=bbbDfzFjm1}o0$}?N&ftgaSex>CS4&&QAoC_x^n+W0JWLD#x zrpETP7v_%>T6|C-PE53;Llg%+GFYkxp z{leiY%acl9}G?q-L1j!}E>ol3kG?D282>);66jA)6dp+PN;_@_k?DhAb&=O1j*KvCY)D z)x5WCq^{JZ`GI6ba?RzpR3^1+Cd#Uj?7yZpqZBk{;FW8R+#`ADRlAoy(1>W{1zRqC zz!kr^`k;PNb6t}Ym2)3H%kZ=irZ9bAh;|dLIKzFCKMuoZ`xljD_C)q?*7IUtlR3;r ze)BsY}o^e^h|SiCZUO5LUX&g))M@flj&jk3ZJss5bSF941P{rVE?5?!Gj*h?2Y zG1${ItK%}1%*3y6-!pmV)#oKEZy`=g^DVB<(V_$Q-SYcD^7C((>#pee!yL?%a?LP} z_?AV$&R@@P{E`KB)Kx9WUD?fHH-v?q^^cg8tIU9-T**kw12oevdER+Q%LB9%{kNPH z&Ex)PaR+I0_e@T>XGrmp6FAgS61uaaA~6(pXR=aB{%hEcm>77M37NnhQBbZ*z6aok zU@9&qb>G%Y3#0?t5Q!ciIO)!V0wz~WV2e{RLPC@Ap=jJT3JR@Pz)+zP5~na(LEwjj zY4V1f*CrpnXM&8}cX`0o{t;zh^+4Mm$uW19tNj@nlg->^rj#p&BEtI62_TpD=hEU` z?LVWvwyoJI-}4tkG)2B_?VnBOv*RXt<7#l{6|42x*W~j-wE#@94+B>nkk10(NLi9x zGEo$pqx5yBTLA5}0R&?KbakSnB-6yf#|#K)TDR_R z?Y~1>oZR%_X)p+0e9$!rBGG}GpZ!!GLCi$0b4RXXt#vgN| zm{G<0$1piI@Y}~el9Hco-M!3by0MaZ*z{TF(pz-v#hLD+WcKuiDJ@fSMlo%hX0TA= zGQ9Uy9>kIvfi4Dj_zLgd>cP7J^w+MmHdZwiyw-jI_{VjmzSU8BV4 zj3^0N##2u}A?+zA*KJ#$9QoW-sEh9BTy+se{{@mp_|9`}0jp`VRId3J$?runQ_3~p zXrUJWRCB_>-;117GpjCBi0f~@(bA{v<{KNWHgQDV+Ud{(D)7)wi~`=M2`< z>Za`MUtStj*38+A7n8$ZDHRq>y%tOrUxmPA7Wz|YkgO%sryoz@nN&sCOSI~Y+tZ>W zR@>fkbl`>GZwVw@UhGN!;kA{}5sk06X7;sWQETfX*zf(t>!%0cT`@ejTY;sxh-1uO zSC~`hPMa}zawh-Q$FZQ*Puao3>WZvg8(4>)^XGZ6u)ruoNBGohW%C@&V91{W92lbb z#X;*$5J>jD){}hYgT0cMzEv;BjO2@N zx!yxuu`w~{?OT8eHdlXl!UV0sDqMlYvnY^h(`siowdBGCErH68i4qiuYcbJwRm|Ir z+VC421V`Ib&IL?lgG(^vPa6&`WjWgLvsafCW+$6jt~24=T2!I6XdFD^b{0hJ-B;yg z*9RqJ7$Tv@jw;hYIl>@{-64x42_or2(aBS@KhyEf&KV@1p`iqA9A$qN#XDpI4o^=- zyxnd*geW>~{lLb~4SnFSf6fY6cZH?ltzxv?sg_`(<+M%%%vxx)JbB<-XD8qIU?$od z=^wV(9qlTSG-dZUy6eLq1x$q|_d7@{PeerXyI9N=YGW#-NorADhm!~Vb40okXD*M5 zOXGI~3)QoxH8nZuQ5iSF-Sb74VcU3TEH5sL5YEDk4%6u~%x;Hk*d`_aV8AW%z?Zz-Y zq}Mjx^`@`vJ#TwsdsRo@@@xqu=>iNUC}G%LlWzF;I{|CWNc8Fc&&j{ku4tYc|fAJZD}G&8pG@fb5!; zwKntSQF#%PiAI!eUD|i(Ji~lwn9DENX@SA%%bjOkdW_2&w-L9PMdiP@Oj|^AskLgD zG{75|dSZ<9mYn?LZwH_Q%3`Z^FR2j@)=hg!8HIs~qzh{5sJ*2YFh1+9>~e)sdYgKc z?tAl(J16I}@hO+{&8FtrQ(GHza(-?VQi4s%Xb|4d@&Y5)vuKb^E^3*8|CmKkv3~*2J3hA|%>N!A?c3)*d556cIGF+963z-(Pu6|Bs>if3FY%voI}LdL;D zMp-xm{J(6l!u_NSz|hq&WHWQ_c((XbXV3rx+L@&RhBOf_WWQ6jJLj=Tp(73jYOMo4 zmd2)T8!EjnTYubB>b5=|E-i$TnOB)nGLo9CzOXX&e5G^@PD0sTRSZ|Wl;61G>U&(g zn6ql;&TDguo&3BMHC-o@%}Xf}FX@0@eib7khVf5IbWQ9P*&I_q+}oc*9A-)nUX&B} zPDj1HiYALymOj)SJ)pB8TPk)bctEuX+bJoj3Y{2{piLl*gSQA+Hkl?=Le7&Lgo|__I!o{j|&oV zXY(0fo`&=zeGUv#?aFTk3@Yu>of>wel#;EBhXV^iMcT`ncr3qrLs)fpPQW$>EwsXo%u^|yIHmYSkb3|c~@OMgTC$~1#)#oy>avzstS2a11$mx#f zf`Jd47tH1GF-&30ID72cf4u^m7roO%%4)?^v5I7K_~On9Bv}N$_dFgtLI9qu7Cy`BTyWKQx@qZ zyxTddPFi`Vo)|0rNw!*6N|oZ44knPVvIP*Tb8<+bTRPT5LCLg6DiS%ZVuK>Jkj~w* zswW=`SEfEtqy!SI*#v=Iulq{Q8d7~qNOA?}xU(HxabR-wuD;$=`oM%i5eI3X$u$pI z@2L!hNbj*wfxs@=bWhJLS0R?952tgdM2f-b>}7^3EqP)0bjdl8FBqvSbm=s5Ld*73 zx`;a5$Lfqr(~}3iG~9YTE}d$3S5i^xjxOESt23pMsX2yp0(Lg>NF4f=hk|&1r-+$S zs#Dag7i0l)2Rpc2-!yaH+(~V@EWq?p2|1bGu>gHjMICo2mj&p4Rnt(4E$yY^y1v6N8F=6^Mf$KR3Rl6$` zn`gVP?U^`(+fUJn2R)Lah&XyT`VT7 zS09m1PW@!O^pI@*GbXLIfP{Ulp>@(^M9JFfq;%&!6_o^+$d#$>bmkuw zbgb;s$pxteT4Uh|M;8MAPn<;nJ#;3|HvRuXF4oj!%gQ`~Kp;wP{LCORiimHP3-QRQl)Teb?kE{#60~ftlqLdHd!a#EYU|l>Gj*$jA3Y z@|(`-)H^3GY^Qo=5&7i6o&)%t6>?-x>cOSb>9Tcst+bwS{XSOBEUCtNc!xC1x@MMC zo%RUqb9+*I&X$7zb!VXDY%Qi5#4%EGxx`tH@0o2*s;OzN&E*{o{`oyD8uDzwvs3NY z1pp%(F1R|7G%n1n<;JspDN_hAiowM)_k0GfXuy-!m9dFGIj-%Dnu*eaoP55cE0 zBquQZRfJjH-Z-rx*FlhKp0j*d55eG$_DvU9dg4QFq{u$cnmv@n3xq;OaETIk-A#LW zg=!IhY6)QBw_OwsN%eX~$UzI=0>f^JLCn#z_gxm{I3-f`9O+|^bX$LVM2e&)oG#rb zTaUF#U$NFNlB(f6{B%*qd9aW7NktY*O@paM7${^jpqMG?m{Q4V#8VlPvzv^X<)oih zGp|KuN8BA%MeOk6{psv1Uw|4ZLvhf1&j|>Ekd%7H@h22~N2_*pC}&rv=qJo9-(XlRl+Z3pIs%ls*nlsLpKL(vs zMwB5P3N4*6J60pxlOsuH4@%IKp73+Ykv1mK21}qJr&-A-LFd?y@l?pDMmjaEzDG&~ ztbZ(*)Aw$=uHvtS0Yvfr{t6gyk zFxaVSH=QM&7#PI*87-XG)Mt%_U%>92+tABAnIdi^loWghPaoy=(>t1rmk!683CR9?Q1@ z)I7B@7_rlq_dQ$M5U}p(L#if_fPKnyrHKH*DdzzWGnOboLGg`KS znQ3)%TN-ke1ZX?2UiQW|oA>K8~ zQ=h51r8BNnHfXo()RZmK!aYot`uUE4DLSr!z8$LD*aNwns+%*4981;B8AalvN)H33 zF%RS=sw8D}Ph^mKqZOK_rf#`j8WXS@K9MTLXazonOyr^!8a)UCLwQm}nP|m^bEPw_ zQ*V-HNt$)lO>oL|azN6-vW6@<^i)g@zgdz4CYN%&%XM!VLW5=xJC8MQ)I#Gr`n!gy zIR%z!YfUcQYe%kFU~$pR607XevLU&-6qd`HB*^kCM5Iz1i z-TBaywLUd_AW*ZFpaZ16Km!cX2EOcwjPAA$4LWHJ=D$2djT6gt#9;*B@ID~ z(-$hG<5GwIQ2G?dkFm$X?t1VTT&%o^P`PFuG+!QW=JN4qb%z%(wNqMWHRW{ioI@~N z`z@QAF@t<`yu@-<5grV1avyhVPU%|Qolnnj^(XF{h^y7>Ih@R&I@y3?uIgCUm*1}& z9JkJ=58d%%uV0PUtguB37_kE(jX#!Z1J-_9q#?-%o?T4vF~k~ruQXoP<7t!_){XZ{ zBW%_3k-%8Q#q4 zT++Y15ADj_o@|8K)2c)~pU=-E%Z?QrHRN-&WGgWNL*ou^$=h4UpFSK~XnD7;WUKDZ z8A>m`w~l?pYbNB8#Ue|eHN(Wvxg%I=t%ZBbV^hDpLHTKGTG8UmXAtmC&Lpsrb~ zw^B!jKnBG?B!%g%t(|iSYwRT`_Cf$Vfr;HaZs*w#X1*B+nuG$H?eOmeq7#1lpYH=aCZ?kOO zcaPL(jd)zDlOu8K^v7XxMbe&1)K(`iJuamHjonq9(6SuIl*;d^aEFet&|r@d$?U?r z%o5b>qu&S1QxUk`Pn`%;po`o;WdMUaN5!$Z%&vZStsF3X>EZ%okWLZlSX^CX`vf-W zb-l3Vls@oW(}M#zymm8s)?Aywj7 zg~9Vd)cg)SGo@Sy-lxr!{2rdQFiFLeL`W(Ev7WLRPU%x#Sl*}VVBr4hZ^+iI z55ZId>o?2Mxb?^msdbD~*wSJIHBv-DYbe|U1d-l{CIm5jrdX#wD;+|2WLG>Z#ej{$ zQyC27XWL0)rr4=!rjV-^vLVBI?J)6{Ci?n1ySqA8Eg03mdco+R5+xaLRXVoSs@L`} zC%d`}M$PJ4+10(iYr$wX<4wyPsWKmJiC4AMO`^1@>%bAY@DdcWDjr5Yg2Mg-M9)Bi{0TW#UK&(sxV2it1=?=sNy-x zJNpw&-JM9WBtK?E&`lN1D5}D7119@~3Fyj{=vqQFpZ(m(tNEe&$&(3um*9aB(bd9C zDsCH^D<^R!!ql4D#0TC&vf(p* zHP#W+ATL};4Av-VlTAW$glh1e=zF+iAoNjg`FHQy1o>?z>_kbT4V*dTYkQjZ{qXid zcGSD8a~H=z9?C9;U6+_jj*`xF#M05|+etrCNk@Z@o~d+)7Zc~>J)w>r$@V`qi=H2Z zb#u9Ru?T*Z+$gE%Q$a&p%rdYh6&y!fGhdSaY00O_^wnOeWxtbF9%|kE7*Z-8`~*>i znIA|e%dwbs(Fam<@}c=7WG$B5KC?2l&xh#eYjTwl<@rMlJPSZ@x!R3}p7@8FOS^Gr zTe!SzHa0d-pIs-)c$S;f)d0+XDV|DaZ@Q_w&a!TNP+|yz0%S}+@(B?dWke8!qcZYr z>-bZLfdkQiNK7p;f}mA&WeH5@YY^8GO1E=gwYD#t8l=a3aKScIXB;aTsc|1ml>uwV zQ_zDy`vkobRcoJ5Q2~47e-4(kWXGb))Onvu|3X(dP}^a!U5|{C`($ZcJw|?ah%01p zkulB8cN&V8E)OUO8AV45f=nW6ZbS^qh7Dbd^Ry|^?D7p)6439P1!TWf|&ClAEmeHr_eG=adOMDb}5DB4K(yh51B0t^e}Z4}YopkbiFYG&Ztl zzCM3w;D~dET=K>q@}m3hzV7|Ett%39Za;Xc96$7)ZO?AH^rL~P6&oaJV#W5;y8pE8 z*X#dssyZgR$9v1}+GBP_<&zKJf6j%WkKVoS&27COe6Z##^UvCHNcZ_e8Y{jT+}yln zape5B-ne(ehRUY%x6U8>ee?cvCpP@$i-%r)*2f=Ke6(%h^|u~(;mc1w_pg6cWlpb^dOf`P$@b`bLC)^;PA(C*S(kAMe=bXMbql)Y*02|GaegoQc1A@sU-BAM^X` z9)I$tw%=}ltNZe!UwL}Pg5;vLA1~=_dHt+~e@)%@%9}?X|EJ?BUp(pgy$C4S9e*S&sOkN)=G?`)m>>T$n( zq^Gw%)idnPxevV3ZGG^1lR4zQgTA=$3nyMNv*ER4L;uoS5_Pv-f8ds%Ed9x4XDx~> zo7XYy&5jAi?eiyWes9$$pT9qDM(uuQyw+@-eExn5d-t7`sJr$0uivxR)t$#(*}l4c z>5Z40@dI0*==gn0{hJHAPkXGn`R3+L*G!u7LF->eeb9PzW5+#9G4ZeM%Wk~fnRo5P z|2ci}H-}FD;mb3sAO39WxM|l1_Z@xRk<*X6f89Cnt@>=?ANv2(aK{7H2UqsCCx@s0 zeEPqJeS4*~wF29eA1m@OPeKl@c|q{hJ%&f4N9JIt@PwR?wo4nWXM*xRR>OXBh4soF zvJudXc(NmQuod1@J{fOl{H{{g!*&4A+EYdV4|4`hWoh|C70eWB%$-qsek?5>ab!+b zm1SKb$s({{Y^-nR#Z^^a$owVQ|+R(%5Frq&g z<%OXXI$)n0u>QVY-e7gB@_yE9L3y$q)~u07%gu6_rWaHO^l-%LsFN#`b1pnC_4A|U zub>n5;Dz=WFl2Lnm?>pCKRPWh;U9et=LaiiT==-?i4qHwr(t&Z_*1F`_^{|P2Maz<6X6{BZ8|Nu;ejKOsGyN*te5{L2ef#c z_Dpv1^jC^&&6gB@$r=h6Yz{yU^4#A+L6?J-t9RaP|XeiiCR zanz4O)z5J2caKZQSqnA!z|@Ch<#Q#IJN~7-I0K_$c7YP&PHo9*v}FV?S9QVwX=>Zt zSa+$Wuj;W*`x58o_&<6#FcsA8pvqvmITRqp z!oo$>-~a@$u$RS?E4zi}PoR<4yb&HAVoc+ni~qD4}OnhhYj{NL3srCVKv6@XejAr3445g*p-DyH7E zh~TnoNfrC5Je&~TFzsw2T`2y{UHj=zsiJX0U}APITi!2NUS;B>kl0wJ_H)0Cw~8bg z*S|meB)NnWhLD!5+2?nWeM)2pGa2K++%}~aH_dmsL0~fNM(Au z(;c!jHG@`t(;vlFsNJ#7+3wt*fw*qqgdr)OJoU~K%{dL&?;P^LCv*P%lOvwq{M<)t z-+pl8@?S+BI$+9ycWfE4*EM@I>^R`1JCFM7ad%uf=G=?_vgGmazOw1{V@FT<`lh3| z{bt(VesI+Hetlu+&wH+Ddhzmay}WPT!#D16>$Tr{`Rh-uKcw-t``%vq;pZzh&inGW zXJ2~oKdqJ#O(ey{7rP?@hgI z{CQ_9@73RTT4>9M8=tK@r28-Xp0a%9*MBwqppS1@{O>nky8e{g#{c}V+cshcINYceC*~YPT28W^{)fB_g`~y^o-3v zUi8worE9O7diju7&v|?CDX;zK_|5NbUhwoMV-rKZdcb#woG^Evn-~A`%uPRgQlBE5 z7wt9V&6VekKDuMt-m?z8YsYt&H=gv|(yMoD+o(>Nv3bKYBd<7P)&cPw_PMq8t_hFc zoE)e>=eZRRx@dzocFfkFrAD3h zQTXEtlWq;Zpd5Mi19h98eq`Oo^WRy!>7b97{pPLplm0RB*v)6%aLlQ{+gy9t=*0P^ zboMjh4=t%41(aNcn;l{j8aC?A=}hj9tDdg1D}2Y*LA^#>IJ)+MWsa0PiC!FHT{&N# zAVi zx=`*8SQ97hX29_&JFu>qBC1JXAM-CA&wk7MX}_{?U{k{nk+q2 zopZdiWb>p?lVa3Klytj&~BH-pS)v%8`JHDRh&-wpeyKER>>iL#>zR zARd<=23d;KW>0Es&v~4eZWqU8wXCRu$lFNR5%u~06%|B*D9Clfsl5P400=PfpunFV z`B1WNttcQ@;b-J98(GoGDCB|8|4V8wbrd};?m#tVWu<*dm zNLl;#wQ>zG5V4;B0Z|e$M@htNCDC!6tPnH|o|1^>cRZLW)bS`oNpMFn6@U(Qk1S(9 znIZqyFl=<2*4JfM5@nUW`6>w!A|j;7=f$T>XIwD0UeII`!re8q1wQ`t;owq6;Tv}9 zOHG$9sCAB>K8A{g4ACWyu&@^FEmx7wIcC6`FvCX9{D2-0TZi95KofT~NStaA>lXQs zq}$ZsX%Gew*#ce66pEP=G|1nV6r@48I3DvaDn>9DrVP85ew95_=UW4F?b5+fS z`50w`!pzx--d=*k7Ws6DKSgqb!o)hU`Q;Qxm!?DVZHT&{@K{oZqIMcOgw}I#d1zNb zgQR}^eR+Ps8aiKIW1aG2)bw2X1EM_Qj`E1x$^#8Odp?yaQ!RJOCqZ{`rGn*IQVf$9 zii0wA2QB>LA9gO^o9qBNcB2cFf`vW8yEr z>B}1%9|;fH_U^wbCp>)Px39Z-X77|w54!K@ja$~8{i9&bOAqOr?`*v0M~e?m4&8CZ zxyOF;#sjAxH~fBi>vi9``?Ogr);x9O3*Wi>J2!5WzPD95`mnuc?SI=vA1ys(%Y+|W zZ?8CWL+saErmeYmX!x!}hK80e*muj!FOPZuO!cbYUGu}mi`TqjeD&?`A8GEmdg-<^ z+P-95xAck~H~hNenHL^=@QJfFzj?y>^*6ntPCvdr`I{9DP2YQM*gg$^|NE7<9Pz?C zQ-1aE;z`D3KR@ozcU<>)boIb*S1&e?nYYJv2fn#^-Noa6v~>GXjomN3a`!cdZu{22 zqi?;xc$jwSmoNG9XTLdS`HrT4pZ&}8|8vqgTSj!;GybGU&uIUW@uj8h2TJEIKdhzX7vhbhkWYo{a=?d)hh5j@h23$LPUqEW9B2 z&E-hXy6OSB8p77FUVMO5HHPUvS|AcuNLAzTYlMUC{=?2_fsr4d%>nDx z{)|79-Tv@jJST6<33sl{>bd3%^l+W{#ikUI^r3dHNWutWo$=Jjhve1R0I!xMn6G8-@O1j$E-a#uKg9kh9R?ZrCttgGcn-tE zpBRG%1RDp-d<>6#Kyc&!cD=4pGZjgnaK}O+PN9HZv5Vw+I(G~!5d=k@zl#8(Znu!9 z#zics+YKt51VScVI+7`solit_0sm)O%|$Y0v-2a0UWF~yLjN`kpSn|Kng!qKPPu%< zER;|?=kkhK)YGzWf_dzYN}iANP^-`jNH_5C^+>$nzfJ$C_7Aat#}uQAn9XVxEL-}w zJrXsvDzqhw=;ZHc3>S`tqxd_j#;XuP4y#oP_UohMQ#upfgUHRr6#Nc;!K~7Q5r8C) z-bMC=^v}|-r(egzm<%4r3hhgzFG_#Vz@;PU@7m*$sD_KOwD7)mM(FzOpGNluax?TY z_G>j3A#0}Ow8zsFvB%?j70#BTB#*_&I@8}}<|7h@IT~&e8ORX>zi+=z&xDxA$M%}+ zsq}B=0jsGao|NOq^JUAn%F1q(G)}Ei~jx;oKJm25%z z9KILYnCNAD3xlR4{rW&QmlbcH%Yt3ss3B7+M=z7upayGqjPXHnI9xw(}{#ClI8rgV|5xl!WkDn`#N{0V6NK{*-*S6!qWWxum-b2c+I&VlNvxAeY`e42^RE$d%M@d zh>KQ)nmT$(m)MAN{N(h`B{+@5{-vOuEQJ<;cJ+s1XSoN_H<;WN#6AThX$wp&WRpAz z`;foPGoc*8T@&Q=zowe5G12UTK*Xvj^TBkqqg1-x=*+nqxrBY!&c)K18{E|hG}B9> zPZpg5xqG&Mh25yMAKT=P{*G1MI8d4XT82ECXI&AYJqDdiQ^(Kx^@PAMoT&Zh34xK} za7>9Q5hT3lKM|fzu_jCm%))WEquLVf!5N+F58z+wi6hBN<>v?81?xHRaD#fha){tI?FW12!zh3S~-41&)| zIv^d)jOkHQ^v{pQeC8Q3Qn$y=Q`Iop+Tq6{)a_u$%&@9cl(U0)9V1~EVGPva$J7Yg zlYvp$c^Jb(5XVpyCHx-dsbDXY`*JvpN9ZA!Vt8)`7J<0BFqSM*fv%3fnQ&MSlkS)H zO`Fa$(N$9VU=L=-XfFqGOk5p)kjAuxc~O#!#g9e9WS5B>Gs96r27WLMyB0{~CMv4o z-gWv06&yJ&t{7t^>Y1p}&fNT$armp}B3jtPM=B0N7oWSTY4i~j`e(?m!dCZOIA(ZOqJ^o%=57WK z4k?o2$AB@BKeTw5^rUg-+4ut@JY20~b<9Ni4ag%By>-59k401xisr_MU=Zi2I@~02 zUKGXo9@0eNrgxL-qy70*q_<7o|ujebYlp&XX%fbn+-bb3f= zXv7K<=0%9@!j0*QLb5-FF?#ZqJ4WcQE1;ogV$>t`pbb3I3`Nu)<)mvdl0D*Hgj@rU z&T|cPse}C?Ow@g#2stBC2ClpZ5fR9F@%JKlBqA?F75LZobFeDH7rV!J;u*d!=&n47(-OXGe)EF{5(BI0_}7xWB(DViq8q=nrL!`VO@Hk zJ3>#Q#Eir>vJuQ*I1X9OkD1^O5(pC~#z`h6|78R0FO0#~6`p4pl1KGCcSvQAT@gcz zv508@#UcM?=7NEvuv9w!82B%hSyqZp9mUL$S)VYA3Xu9ybXSo|{hNW^wbi<86N z_=`YPh!ljF@#vD6iD%+rIA}YOkzzjDE*1-WjL}$3^VpLyP}RY^qwHYSQT0yfpCLan z^+X22*+UWU7=3o!isKP_QUgC0^U4$>9A!;2`uxKNd=U4U*k-i>UqHOD5sQ1ARKqaD zc`${dq-dJG86}J-EI!V-idd>h>Ns2-@!7>S=r;Zb!*Lu{C2~K;NM#s%;cy&{ls(sg z%Avo9^=HT*kLn(nzy|gx6O4J(G11VTn}N0ysTz;-l9kdwj)&rzXeeZ3j$esE4|@{E zAbx~-hN6>3THHJX%1)#L#^`yF!bF1vTKF+l@#qLc^BSlI90_qD81qO`LwA%DWB(Z_ zf)z<w>Uz7@Gq%8;a41wdCVpw?v;eFD?B!#VW^@f z49x`G@z=nZs++=v$skEdWN!vzo)8VjVj>iA36JVk5ONUp0nQiEZSIHv<8VKGUPEL; zMTvR>MlkBaqFIgDl}Ep0ZE@DoBnwhhbhY7`+5}->@Cr-=VL?*|cq#y$9?Ix3&+5WD ztOJpP5s#==!V!(EpIjp&0~D;yF^w~nfkG9H63mN|z`XEXPk;gB_k?JGYa@da$NnR> zi-%ko^E_h(!c3$B9=!L_sk9i7yFutg(akpzY4*hWFlLDQoy0^~#X){pf$(-1DMKv< zWECKbd77xiFh(G2>mTOJaZ%jDi;IfV3}c|HKz@vgkW~~+6Qm=?pq-rWrtLp)bzBrQ z3f3zM8Zssd8jNY84S}(!hcd8nM3Y=GRTciRb2oNe4_gc|QQQJLI9E`d2U}ERLKU8q zsCqRx)*`iF$9n8P!~{L&6?|i`t8if)P2%}M!f&3N(IFW4?}7#_1Kai=7!!!+Ct?hN zIPaL}8H1@k45z|`6Q8?^7_{dG&3Ih&_Yk!qJF$epUAX|E?0v>iW8zIClq2c`L}cNE z3%`dk%3Fm0Gu%%QCf*@VPZG75g3zJ&k?3*H4QjgKVM3fP&n}qaPk{s$bu{9gNO2JF z8tfrFPa^p}_8&|G58kl_;JF!HGx4B=i=ehY;~uBYWd)I7(FKR>iHdO`$QeWQ6^Wej zKsypwZ37kS&yXJ`zPPD?Cr3Ldal8N(A;$U?92F_Xkbs=H==EZZ56uz!LmPXdTp05j z5s2oBzCY%9!gUyfy)04{mBijL!xVjW1--UB(9t7gSDp~Tr52vBM+P92BZly>gXxuo z7)ytEUHcCc>EWpSMZjDh{xA%Wy?|R0{XN)Bp7^jl=vYXu z{f9x(KO?~t(ILeccKF1bHWV*BVfcHffFp1Dg~0v;Jb9a(JQ5i6qG*j6Udlv?Nh910 z3^Nbxq7b(tRip8^C;q2^6FjmXV;-_X0DGik)QEak9P_zBsG-cG%h-Py6un;Tg?jHA z;S-YH%P}Sp=Fy%ohCC=iz+R*R+U&y$7P%T}ajcRc7gLD#6qywpCZh9+Oa&-V;RfMR zdgKDW33Hz6A6KX#dLr&{C^1MH@dsm&G~&%*Obk|oe%MPDZU!+%S5`RoAFL*E(+LV6 zx5v6}d10rOvPTR~D6nzFTmU2kdJPq9XNvp*>46P7_onIdCwmzpx2gy`itaYd6k4*z zay2-{&1OlPYa|>XCZ8aJgq#ic!sIuQ@`5@hULk}bK)4-hG7&ouo~;$kLp+B6L0lp1 z@rbZ(F?pn%rhnwL~4^q9g}n?Q-lr%Jpo0Gf!Fz)0nd1{B#4w3O>K;M zGHb|K+KYDWKMcYP5ibIx&=nRmFilcBM7IlLo~>Cj=DnGi$}>9XuZ9td_gn-bSRl0; zHjt$(-XPE^;2rbu@Pv7YXo-(lg`aPj;)-e9O#Ct^C}==@*`p8eKs=Fd6=sDfMInDP zsyt)=kwFhHV4KH7YHCr6H)wAr5k_;+q#_h4YE;Mo(Tzj?nF3!x;9yLI&=fBM^Tk62 zh-&fC!J-lEKNVhttMlzB3$n%F)d=xF3}T;6xG=^Fy@kt}t>)T5WyT(r%0cTlC$Mn&ABL@hM6z0=bhS z@hR0&gZwoGVcnXVYHYL^lP4P!g88Q`L}^n+Uw=n$KTXTT?P3F^;`rmIG}c!9KU738 AR{#J2 From 1e31461db27d17efe614644361b6259d185dce18 Mon Sep 17 00:00:00 2001 From: Emily Mazeau Date: Fri, 6 Dec 2019 16:06:48 -0500 Subject: [PATCH 26/28] Removing __pycache__ from the directory list __pycache__ is a folder and not a family, so we don't want it to be included in the rmg_reaction_families.pdf --- scripts/process_family_images.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/scripts/process_family_images.py b/scripts/process_family_images.py index ba23d21d6d..c6a9c51720 100644 --- a/scripts/process_family_images.py +++ b/scripts/process_family_images.py @@ -64,7 +64,9 @@ def generate_family_pdf(): database_directory = os.path.abspath(os.path.join(os.path.dirname(__file__), '..')) fam_dir = os.path.join(database_directory, 'input', 'kinetics', 'families') dir_list = os.listdir(fam_dir) + dir_list.remove('__pycache__') fam_list = sorted([item for item in dir_list if os.path.isdir(os.path.join(fam_dir, item))]) # Only keep folders + print(fam_list) temp_dir = os.path.join(database_directory, 'temp') img_dir = os.path.join(temp_dir, 'images') From b002af97bfe97287322def1e7087cc6cca9dfd9f Mon Sep 17 00:00:00 2001 From: Emily Mazeau Date: Sun, 5 Jan 2020 18:13:58 -0500 Subject: [PATCH 27/28] adding in a forbidden species to Surface Recombination Single --- .../Surface_Recombination_Single/groups.py | 15 +++++++++++++++ 1 file changed, 15 insertions(+) diff --git a/input/kinetics/families/Surface_Recombination_Single/groups.py b/input/kinetics/families/Surface_Recombination_Single/groups.py index 71857262a8..fa70a7905d 100644 --- a/input/kinetics/families/Surface_Recombination_Single/groups.py +++ b/input/kinetics/families/Surface_Recombination_Single/groups.py @@ -160,3 +160,18 @@ L2: C-* """ ) + +forbidden( + label = "surfacebond2", + group = +""" +1 *5 X ux {2,S} {3,S} +2 *4 R ux {1,S} +3 R ux {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" +There should not be two species bonded to a single surface site. +""", +) From 1d1d8ba97c3ef03bd25c81cf3c32a04f36758ee4 Mon Sep 17 00:00:00 2001 From: Emily Mazeau Date: Mon, 6 Jan 2020 15:04:15 -0500 Subject: [PATCH 28/28] changed X to Xo and all tests still pass --- .../Surface_Recombination_Single/groups.py | 35 ++++++------------- 1 file changed, 10 insertions(+), 25 deletions(-) diff --git a/input/kinetics/families/Surface_Recombination_Single/groups.py b/input/kinetics/families/Surface_Recombination_Single/groups.py index fa70a7905d..38d52f8a28 100644 --- a/input/kinetics/families/Surface_Recombination_Single/groups.py +++ b/input/kinetics/families/Surface_Recombination_Single/groups.py @@ -34,7 +34,7 @@ label = "Adsorbate1", group = """ -1 *1 X ux p0 c0 {2,S} +1 *1 Xo ux p0 c0 {2,S} 2 *2 R!H ux px cx {1,S} {3,[D,T]} 3 *3 R!H ux px cx {2,[D,T]} """, @@ -46,7 +46,7 @@ label="Adsorbate2", group = """ -1 *5 X ux px cx {2,S} +1 *5 Xo ux px cx {2,S} 2 *4 R ux px cx {1,S} """, kinetics = None, @@ -57,7 +57,7 @@ label = "C", group = """ -1 *1 X ux p0 c0 {2,S} +1 *1 Xo ux p0 c0 {2,S} 2 *2 C ux px cx {1,S} {3,[D,T]} 3 *3 R!H ux px cx {2,[D,T]} """, @@ -69,7 +69,7 @@ label = "C=", group = """ -1 *1 X ux p0 c0 {2,S} +1 *1 Xo ux p0 c0 {2,S} 2 *2 C u0 p0 c0 {1,S} {3,D} 3 *3 R!H ux px cx {2,D} """, @@ -82,7 +82,7 @@ label = "C=O", group = """ -1 *1 X ux p0 c0 {2,S} +1 *1 Xo ux p0 c0 {2,S} 2 *2 C u0 p0 c0 {1,S} {3,D} 3 *3 O ux px cx {2,D} """, @@ -94,7 +94,7 @@ label = "C=C", group = """ -1 *1 X ux p0 c0 {2,S} +1 *1 Xo ux p0 c0 {2,S} 2 *2 C u0 p0 c0 {1,S} {3,D} 3 *3 C u0 p0 c0 {2,D} """, @@ -106,7 +106,7 @@ label = "C#", group = """ -1 *1 X ux p0 c0 {2,S} +1 *1 Xo ux p0 c0 {2,S} 2 *2 C u0 p0 c0 {1,S} {3,T} 3 *3 C ux px cx {2,T} """, @@ -118,7 +118,7 @@ label="H-*", group = """ -1 *5 X u0 p0 c0 {2,S} +1 *5 Xo u0 p0 c0 {2,S} 2 *4 H u0 p0 c0 {1,S} """, kinetics = None, @@ -129,7 +129,7 @@ label="O-*", group = """ -1 *5 X u0 p0 c0 {2,S} +1 *5 Xo u0 p0 c0 {2,S} 2 *4 O u0 p2 c0 {1,S} """, kinetics = None, @@ -140,7 +140,7 @@ label="C-*", group = """ -1 *5 X u0 p0 c0 {2,S} +1 *5 Xo u0 p0 c0 {2,S} 2 *4 C u0 p0 c0 {1,S} """, kinetics = None, @@ -160,18 +160,3 @@ L2: C-* """ ) - -forbidden( - label = "surfacebond2", - group = -""" -1 *5 X ux {2,S} {3,S} -2 *4 R ux {1,S} -3 R ux {1,S} -""", - shortDesc = u"""""", - longDesc = -u""" -There should not be two species bonded to a single surface site. -""", -)