From acb4f17989ce671c6d71bb816922d19a7019ecc8 Mon Sep 17 00:00:00 2001 From: Kirk Badger Date: Fri, 10 Apr 2026 13:22:14 -0400 Subject: [PATCH 01/22] adding Surface_Abstraction_Charge_Separation --- .../groups.py | 80 ++++++++++++++++++ .../rules.py | 24 ++++++ .../template.cdx | Bin 0 -> 4897 bytes .../template.eps | Bin 0 -> 14824 bytes .../training/dictionary.txt | 1 + .../training/reactions.py | 1 + 6 files changed, 106 insertions(+) create mode 100644 input/kinetics/families/Surface_Abstraction_Charge_Separation/groups.py create mode 100644 input/kinetics/families/Surface_Abstraction_Charge_Separation/rules.py create mode 100644 input/kinetics/families/Surface_Abstraction_Charge_Separation/template.cdx create mode 100644 input/kinetics/families/Surface_Abstraction_Charge_Separation/template.eps create mode 100644 input/kinetics/families/Surface_Abstraction_Charge_Separation/training/dictionary.txt create mode 100644 input/kinetics/families/Surface_Abstraction_Charge_Separation/training/reactions.py diff --git a/input/kinetics/families/Surface_Abstraction_Charge_Separation/groups.py b/input/kinetics/families/Surface_Abstraction_Charge_Separation/groups.py new file mode 100644 index 0000000000..2800d33e7f --- /dev/null +++ b/input/kinetics/families/Surface_Abstraction_Charge_Separation/groups.py @@ -0,0 +1,80 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Abstraction_Charge_Separation/groups" +shortDesc = u"" +longDesc = u""" +Two adsorbates react. One has multiple bonds to the surface, the other has a +bond to the surface and to some functional group with charge separation +across the bond. The functional group is transferred from the multiple-bonded +species. + + *1 *4[-]-*3[+] *1=*4 *3 + ||| | ----> | | +~*2~~ + ~*5~~ ~*2~ + ~*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=["Abstracting", "Donating"], products=["Abstracted", "Donated"], ownReverse=False) + +reactantNum=2 +productNum=2 + +recipe(actions=[ + ['FORM_BOND', '*1', 1, '*4'], + ['BREAK_BOND', '*3', 1, '*4'], + ['CHANGE_BOND', '*1', 1, '*4'], + ['CHANGE_BOND', '*1', -1, '*2'], + ['CHANGE_BOND', '*1', -1, '*2'], + ['LOSE_PAIR','*4','1'], + ['GAIN_PAIR', '*3', '1'], + ['LOSE_CHARGE','*3','1'], + ['GAIN_CHARGE', '*4', '1'], +]) + +entry( + index = 1, + label = "Abstracting", + group = +""" +1 *1 R!H u0 px c0 {2,[T,Q]} +2 *2 Xo u0 p0 c0 {1,[T,Q]} +""", + kinetics = None, +) + +entry( + index = 2, + label="Donating", + group = +""" +1 *4 R!H u0 px c-1 {2,S} +2 *3 R!H u0 p0 c+1 {1,S} {3,[S,D]} {4,[S,D]} +3 *5 Xo u0 p0 c0 {2,[S,D]} +4 R u0 px c0 {2,[S,D]} +""", + kinetics = None, +) + + +tree( +""" +L1: Abstracting +L1: Donating +""" +) + +forbidden( + label = "Surf", + group = +""" +1 *4 R!H u0 px c-1 {2,S} {5,[S,D,T]} +2 *3 R!H u0 px c+1 {1,S} {3,[S,D]} {4,[S,D]} +3 *5 Xo u0 p0 c0 {2,[S,D]} +4 R u0 px c0 {2,[S,D]} +5 Xo u0 c0 {1,[S,D,T]} +""", +) diff --git a/input/kinetics/families/Surface_Abstraction_Charge_Separation/rules.py b/input/kinetics/families/Surface_Abstraction_Charge_Separation/rules.py new file mode 100644 index 0000000000..a8f8644eb4 --- /dev/null +++ b/input/kinetics/families/Surface_Abstraction_Charge_Separation/rules.py @@ -0,0 +1,24 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Abstraction_Charge_Separation/rules" +shortDesc = u"" +longDesc = u""" +""" +entry( + index = 1, + label = "Abstracting;Donating", + kinetics = SurfaceArrheniusBEP( + A = (2.08e21, 'cm^2/(mol*s)'), + n = 0, + alpha = 0.984, + E0 = (178, 'kJ/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""copy of dissociation double""", + longDesc = u""" + +""", +) diff --git a/input/kinetics/families/Surface_Abstraction_Charge_Separation/template.cdx b/input/kinetics/families/Surface_Abstraction_Charge_Separation/template.cdx new file mode 100644 index 0000000000000000000000000000000000000000..05673e0939b075555d9a03246955d65a3eb2e580 GIT binary patch literal 4897 zcmcgveQX?85udlW=i9qI`&_6(tVXb|P3<(sapE{muLY4fZUd>?U^{K4M77uM+P-if z?%t(wA`&eqs$zw$_Xq!m@O*(#@MUZ{E!Ny_q-f-8~2Tc6M#*>e3^cqRQuijnEpVeN#?ur)wXwHurS) zbar+2^lrPwpbb1SbkLo!$DNVwW5tqdkC!rq{7B!F?M^x)MQ7S}ZAd!DADGd#Mtb3) zK{fl!yXorv$JE(VXO)T@@FAZD-upW*;CzJQMD>OuWyF}Ibtbnmp?+|;f%_~-vW~kc zka{Mx1F}AlogfW{MjxnzVK9bKy2#XI{(5%y59Z^BPTkLFWN=HQQA}Dzb<*k-mG+~g zvy~Z&NN#5=b;591?w6kd0UUtb~j^ZuV*$z! zBJ6WBC0Wq0lbcRkKM4!>xDMNV(L@-_n)ej4Y3n7C-H{m^D_Z?|$DKT!w$7WJuykjE z{idx8W*v712GiD0%@lLHoVy`Is-f5h_ z@^}7M9GP|68cFL`S{t-YypTptctt6pn)eP%F!M>nQP=Fh(yNc;)U_)qmEf#trkM8z 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find C c-1 p0 --- .../families/Surface_Abstraction_Charge_Separation/groups.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/input/kinetics/families/Surface_Abstraction_Charge_Separation/groups.py b/input/kinetics/families/Surface_Abstraction_Charge_Separation/groups.py index 2800d33e7f..b4a69b9566 100644 --- a/input/kinetics/families/Surface_Abstraction_Charge_Separation/groups.py +++ b/input/kinetics/families/Surface_Abstraction_Charge_Separation/groups.py @@ -51,7 +51,7 @@ label="Donating", group = """ -1 *4 R!H u0 px c-1 {2,S} +1 *4 R!H u0 p[1,2,3] c-1 {2,S} 2 *3 R!H u0 p0 c+1 {1,S} {3,[S,D]} {4,[S,D]} 3 *5 Xo u0 p0 c0 {2,[S,D]} 4 R u0 px c0 {2,[S,D]} From 2d73924336a3037233f0e9f1a5bd087963ccafce Mon Sep 17 00:00:00 2001 From: Kirk Badger Date: Fri, 10 Apr 2026 15:36:24 -0400 Subject: [PATCH 03/22] adding the other 3 families with charge separation --- .../Surface_Abstraction_Charge_Separation.png | Bin 0 -> 73375 bytes .../Surface_Abstraction_Charge_Single.png | Bin 0 -> 74964 bytes ...Surface_Dissociation_Charge_Separation.png | Bin 0 -> 53132 bytes .../Surface_Dissociation_Charge_Single.png | Bin 0 -> 61907 bytes .../groups.py | 80 +++++++++++ .../rules.py | 24 ++++ .../template.cdx | Bin 0 -> 4893 bytes .../template.eps | Bin 0 -> 14823 bytes .../training/dictionary.txt | 1 + .../training/reactions.py | 1 + .../groups.py | 115 +++++++++++++++ .../rules.py | 23 +++ .../template.cdx | Bin 0 -> 3834 bytes .../template.eps | Bin 0 -> 11618 bytes .../training/dictionary.txt | 0 .../training/reactions.py | 3 + .../groups.py | 136 ++++++++++++++++++ .../rules.py | 23 +++ .../template.cdx | Bin 0 -> 4322 bytes .../template.eps | Bin 0 -> 13120 bytes .../training/dictionary.txt | 0 .../training/reactions.py | 3 + input/kinetics/families/recommended.py | 4 + 23 files changed, 413 insertions(+) create mode 100755 families/images/Surface_Abstraction_Charge_Separation.png create mode 100755 families/images/Surface_Abstraction_Charge_Single.png create mode 100755 families/images/Surface_Dissociation_Charge_Separation.png create mode 100755 families/images/Surface_Dissociation_Charge_Single.png create mode 100644 input/kinetics/families/Surface_Abstraction_Charge_Single/groups.py create mode 100644 input/kinetics/families/Surface_Abstraction_Charge_Single/rules.py create mode 100755 input/kinetics/families/Surface_Abstraction_Charge_Single/template.cdx create mode 100755 input/kinetics/families/Surface_Abstraction_Charge_Single/template.eps create mode 100644 input/kinetics/families/Surface_Abstraction_Charge_Single/training/dictionary.txt create mode 100644 input/kinetics/families/Surface_Abstraction_Charge_Single/training/reactions.py create mode 100755 input/kinetics/families/Surface_Dissociation_Charge_Separation/groups.py create mode 100755 input/kinetics/families/Surface_Dissociation_Charge_Separation/rules.py create mode 100755 input/kinetics/families/Surface_Dissociation_Charge_Separation/template.cdx create mode 100755 input/kinetics/families/Surface_Dissociation_Charge_Separation/template.eps create mode 100755 input/kinetics/families/Surface_Dissociation_Charge_Separation/training/dictionary.txt create mode 100755 input/kinetics/families/Surface_Dissociation_Charge_Separation/training/reactions.py create mode 100755 input/kinetics/families/Surface_Dissociation_Charge_Single/groups.py create mode 100755 input/kinetics/families/Surface_Dissociation_Charge_Single/rules.py create mode 100755 input/kinetics/families/Surface_Dissociation_Charge_Single/template.cdx create mode 100755 input/kinetics/families/Surface_Dissociation_Charge_Single/template.eps create mode 100755 input/kinetics/families/Surface_Dissociation_Charge_Single/training/dictionary.txt create mode 100755 input/kinetics/families/Surface_Dissociation_Charge_Single/training/reactions.py diff --git a/families/images/Surface_Abstraction_Charge_Separation.png b/families/images/Surface_Abstraction_Charge_Separation.png new file mode 100755 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+#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Abstraction/groups" +shortDesc = u"" +longDesc = u""" +Two adsorbates react. One has a multiple bond to the surface, the other has a +bond to the surface and some functional group with charge separation across it, +and a functional group with no charge separation. The one with no separation is +transferred to the multiple-bonded species. + + *1 *4-*3[+]-*6[-] *1-*4 *3=*6 + || || ----> | | + ~*2~~ + ~*5~~ ~*2~ + ~*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=["Abstracting", "Donating"], products=["Abstracted", "Donated"], ownReverse=False) + +reactantNum=2 +productNum=2 + +recipe(actions=[ + ['FORM_BOND', '*1', 1, '*4'], + ['BREAK_BOND', '*3', 1, '*4'], + ['CHANGE_BOND', '*1', -1, '*2'], + ['LOSE_PAIR','*6','1'], + ['GAIN_PAIR', '*3', '1'], + ['CHANGE_BOND', '*3', 1, '*6'], + ['CHANGE_BOND', '*3', -1, '*5'], + ['LOSE_CHARGE','*3','1'], + ['GAIN_CHARGE', '*6', '1'], +]) + +entry( + index = 1, + label = "Abstracting", + group = +""" +1 *1 R!H u0 px c0 {2,[D,T,Q]} +2 *2 Xo u0 p0 c0 {1,[D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 2, + label="Donating", + group = +""" +1 *4 R u0 px c0 {2,S} +2 *3 R!H u0 p0 c+1 {1,S} {3,D} {4,S} +3 *5 Xo u0 p0 c0 {2,D} +4 *6 R!H u0 p[1,2,3] c-1 {2,S} +""", + kinetics = None, +) + + +tree( +""" +L1: Abstracting +L1: Donating +""" +) + +forbidden( + label = "Surface_Atom", + group = +""" +1 *4 R u0 px c0 {2,S} {5,[S,D,T]} +2 *3 R!H u0 px c+1 {1,S} {3,D} {4,S} +3 *5 Xo u0 p0 c0 {2,D} +4 *6 R!H u0 px c-1 {2,S} +5 Xo u0 c0 {1,[S,D,T]} +""", +) diff --git a/input/kinetics/families/Surface_Abstraction_Charge_Single/rules.py b/input/kinetics/families/Surface_Abstraction_Charge_Single/rules.py new file mode 100644 index 0000000000..9034e17fb3 --- /dev/null +++ b/input/kinetics/families/Surface_Abstraction_Charge_Single/rules.py @@ -0,0 +1,24 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Abstraction/rules" +shortDesc = u"" +longDesc = u""" +""" +entry( + index = 1, + label = "Abstracting;Donating", + kinetics = SurfaceArrheniusBEP( + A = (5.09e21, 'cm^2/(mol*s)'), + n = 0, + alpha = 0.768, + E0 = (124, 'kJ/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u""" + +""", +) diff --git a/input/kinetics/families/Surface_Abstraction_Charge_Single/template.cdx b/input/kinetics/families/Surface_Abstraction_Charge_Single/template.cdx new file mode 100755 index 0000000000000000000000000000000000000000..c0dc3676f41eed3e794213377eb615e6635a051e GIT binary patch literal 4893 zcmcgveQaDu5ubhc&iC%#`J>C=dyOXo2w2CXfafVnBcd0znClprTSkr3xtsVdgjY ze0R^buq+)s>1JnVXJ_`eGdsKY(4pSGu1#HCX2?)f`8=>8TEnz=(#`bcouhhlqBGIi z)tTtocBe({JTiDBKkkgWLpw$a#k@0GOy#mey^~IU!W}B4vJ+{yb98LlG@5Aq!w;y- z=O3i&kDXBG&YV*!YQesI26*pp?EFHAqD1wUB4tIGBuyrFF`<5N+rixj60hTKBS<|H z+6h@NNFPXpWzgr0m}T+$hiR6n&HT;m?C;D+Et9&xX^_P&kwFn@71c>=Qdrt|k;zu3 zDI~pVYUM?R<4mXn%Ucg}JIH3p5+ECxbQo3>TWt&cRLFoQrmPjZn_@IC9}D@LpD)pc zHrRs{KhHx8N($BuMsm#z(~f+~N#D$DBkfOR+=70CV0r&ECyX9&3WcQpwrCFI((Wj0R>V`gc@JNa9sY?>JC4kX#W@U7ka#@IW;QrlGbgs)^D46Ax)g{iW-F)-s>#E%=p`5>W1@Y8htjSZd`3tG0vJ6ig>?g%kLnQ z{^)zywmZdo4NBUpuW^zaq={m%X)v`&Gku*Cvc+4Nvz%>BJu+vb&;-*EZ53LY-^Kig zLYtWWle(GSp&~|{7CZx|g+8wUD?z^={gxZ$egpc?w8}~`-ncOS(@%*$WQG^@aaC6? 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The image below shows a single bond, +but single, double, and triple are possible. What matters is that the bond +between *1 and *2 must be single and have charge separation across it. + + *1[+]--*2[-] *1 *2 + | ----> | || + ~*3~ + ~*4~~ ~*3~ + ~*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=["Combined", "VacantSite"], products=["Adsorbate1", "Adsorbate2"], ownReverse=False) + +reverse = "Surface_Association_Charge_Separation" + +reactantNum=2 +productNum=2 + +recipe(actions=[ + ['BREAK_BOND', '*1', 1, '*2'], + ['FORM_BOND', '*2', 1, '*4'], + ['CHANGE_BOND', '*2', 1, '*4'], + ['LOSE_PAIR','*2','1'], + ['GAIN_PAIR', '*1', '1'], + ['LOSE_CHARGE','*1','1'], + ['GAIN_CHARGE', '*2', '1'], +]) + +entry( + index = 1, + label = "Combined", + group = +""" +1 *1 R!H u0 p0 c+1 {2,S} {3,[S,D]} +2 *2 R!H u0 p[1,2,3] c-1 {1,S} +3 *3 Xo u0 p0 c0 {1,[S,D]} +""", + kinetics = None, +) + +entry( + index = 2, + label="VacantSite", + group = +""" +1 *4 Xv u0 p0 c0 +""", + kinetics = None, +) + +entry( + index = 3, + label = "C", + group = +""" +1 *1 R!H u0 px c+1 {2,S} {3,[S,D]} +2 *2 C u0 p1 c-1 {1,S} +3 *3 Xo u0 p0 c0 {1,[S,D]} +""", + kinetics = None, +) + +entry( + index = 4, + label = "N", + group = +""" +1 *1 R!H u0 px c+1 {2,S} {3,[S,D]} +2 *2 N u0 p2 c-1 {1,S} +3 *3 Xo u0 p0 c0 {1,[S,D]} +""", + kinetics = None, +) +entry( + index = 5, + label = "O", + group = +""" +1 *1 R!H u0 px c+1 {2,S} {3,[S,D]} +2 *2 O u0 p3 c-1 {1,S} +3 *3 Xo u0 p0 c0 {1,[S,D]} +""", + kinetics = None, +) + +tree( +""" +L1: Combined + L2: N + L2: C + L2: O +L1: VacantSite +""" +) + +forbidden( + label = "Surf", + group = +""" +1 *1 R!H u0 px c+1 {2,S} {3,[S,D]} +2 *2 R!H u0 px c-1 {1,S} {4,[S,D,T]} +3 *3 Xo u0 p0 c0 {1,[S,D]} +4 Xo u0 c0 {2,[S,D,T]} +""", +) + diff --git a/input/kinetics/families/Surface_Dissociation_Charge_Separation/rules.py b/input/kinetics/families/Surface_Dissociation_Charge_Separation/rules.py new file mode 100755 index 0000000000..7c13b40a23 --- /dev/null +++ b/input/kinetics/families/Surface_Dissociation_Charge_Separation/rules.py @@ -0,0 +1,23 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Dissociation_Charge_Separation/rules" +shortDesc = u"" +longDesc = u""" +""" +entry( + index = 1, + label = "Combined;VacantSite", + kinetics = SurfaceArrheniusBEP( + A = (8.38e21, 'cm^2/(mol*s)'), + n = 0, + alpha = 0.768, + E0 = (124, 'kJ/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u""" +""" +) \ No newline at end of file diff --git a/input/kinetics/families/Surface_Dissociation_Charge_Separation/template.cdx b/input/kinetics/families/Surface_Dissociation_Charge_Separation/template.cdx new file mode 100755 index 0000000000000000000000000000000000000000..69caa53353cbf2983958de9daa0a59e916e43b8f GIT binary patch literal 3834 zcmcgvYfM~46h3qJ?(W?eU|MUjwGM)X7NitPTUSNf1qBPXfl3Xw!UZm{?LNrvZ2+U@ zHfmF2C2IOhO=|yWLgFvAwStP&M>RGYZTwY#m>ScFt;WQd7?bs!bC+c=Q4GFrvS-em 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z81($M^^K;`#<%e9dy<3)qWXoP7fjpgSJG+WQ6JvY@mu)ggPsuTpuaM{mBo=2c_a*7 z7mC#OR?w#SmfwPP1a86b@d9?Y;6PL9!@tD)zMszA(3@Je_`nBeLL;SL3%Bqv@~p_{ zHbU2v`**<=9etNW@C+}!l$0Uo18 | | + ~*3~ + ~*5~~ ~*3~ + ~*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=["Combined", "VacantSite"], products=["Adsorbate1", "Adsorbate2"], ownReverse=False) + +reverse = "Surface_Association_Charge_Single" + +reactantNum=2 +productNum=2 + +recipe(actions=[ + ['BREAK_BOND', '*1', 1, '*2'], + ['FORM_BOND', '*2', 1, '*5'], + ['CHANGE_BOND', '*1', -1, '*3'], + ['CHANGE_BOND', '*1', 1, '*4'], + ['LOSE_PAIR','*4','1'], + ['GAIN_PAIR', '*1', '1'], + ['LOSE_CHARGE','*1','1'], + ['GAIN_CHARGE', '*4', '1'], +]) + +entry( + index = 1, + label = "Combined", + group = +""" +1 *1 R!H u0 p0 c+1 {2,S} {3,D} {4,S} +2 *2 R u0 px c0 {1,S} +3 *3 Xo u0 p0 c0 {1,D} +4 *4 R!H u0 p[1,2,3] c-1 {1,S} +""", + kinetics = None, +) + +entry( + index = 2, + label="VacantSite", + group = +""" +1 *5 Xv u0 p0 c0 +""", + kinetics = None, +) + +entry( + index = 3, + label = "C", + group = +""" +1 *1 R!H u0 px c+1 {2,S} {3,D} {4,S} +2 *2 C u0 p0 c0 {1,S} +3 *3 Xo u0 p0 c0 {1,D} +4 *4 R!H u0 p[1,2,3] c-1 {1,S} +""", + kinetics = None, +) + +entry( + index = 4, + label = "N", + group = +""" +1 *1 R!H u0 px c+1 {2,S} {3,D} {4,S} +2 *2 N u0 p1 c0 {1,S} +3 *3 Xo u0 p0 c0 {1,D} +4 *4 R!H u0 p[1,2,3] c-1 {1,S} +""", + kinetics = None, +) + +entry( + index = 5, + label = "O", + group = +""" +1 *1 R!H u0 px c+1 {2,S} {3,D} {4,S} +2 *2 O u0 p2 c0 {1,S} +3 *3 Xo u0 p0 c0 {1,D} +4 *4 R!H u0 p[1,2,3] c-1 {1,S} +""", + kinetics = None, +) + +entry( + index = 6, + label = "H", + group = +""" +1 *1 R!H u0 px c+1 {2,S} {3,D} {4,S} +2 *2 H u0 p0 c0 {1,S} +3 *3 Xo u0 p0 c0 {1,D} +4 *4 R!H u0 p[1,2,3] c-1 {1,S} +""", + kinetics = None, +) + +tree( +""" +L1: Combined + L2: N + L2: C + L2: H + L2: O +L1: VacantSite +""" +) + +forbidden( + label = "Surf", + group = +""" +1 *1 R!H u0 px c+1 {2,S} {3,D} {4,S} +2 *2 R u0 px c0 {1,S} {5,[S,D,T]} +3 *3 Xo u0 p0 c0 {1,D} +4 *4 R!H u0 px c-1 {1,S} +5 Xo u0 c0 {2,[S,D,T]} +""", +) diff --git a/input/kinetics/families/Surface_Dissociation_Charge_Single/rules.py b/input/kinetics/families/Surface_Dissociation_Charge_Single/rules.py new file mode 100755 index 0000000000..fc5749f2b5 --- /dev/null +++ b/input/kinetics/families/Surface_Dissociation_Charge_Single/rules.py @@ -0,0 +1,23 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Dissociation_Charge_Single/rules" +shortDesc = u"" +longDesc = u""" +""" +entry( + index = 1, + label = "Combined;VacantSite", + kinetics = SurfaceArrheniusBEP( + A = (8.38e21, 'cm^2/(mol*s)'), + n = 0, + alpha = 0.768, + E0 = (124, 'kJ/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u""" +""" +) diff --git a/input/kinetics/families/Surface_Dissociation_Charge_Single/template.cdx 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0000000000..e69de29bb2 diff --git a/input/kinetics/families/Surface_Dissociation_Charge_Single/training/reactions.py b/input/kinetics/families/Surface_Dissociation_Charge_Single/training/reactions.py new file mode 100755 index 0000000000..4fa90f3a92 --- /dev/null +++ b/input/kinetics/families/Surface_Dissociation_Charge_Single/training/reactions.py @@ -0,0 +1,3 @@ +#!/usr/bin/env python +# encoding: utf-8 + diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index d93797667b..6d4fd8b43e 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -125,6 +125,10 @@ 'Surface_Dissociation_Beta_vdW', 'Surface_Abstraction_Beta_vdW', 'Surface_Abstraction_Single_vdW', + 'Surface_Abstraction_Charge_Single', + 'Surface_Abstraction_Charge_Separation', + 'Surface_Dissociation_Charge_Separation', + 'Surface_Dissociation_Charge_Single', #'Surface_Carbonate_Deposition', #'Surface_Carbonate_F_CO_Decomposition', #'Surface_Carbonate_2F_Decomposition', From bba4396e191fd9b5c5fb631349905ce7945337fe Mon Sep 17 00:00:00 2001 From: Kirk Badger Date: Mon, 13 Apr 2026 12:36:29 -0400 Subject: [PATCH 04/22] restricting children so they are not more general --- .../Surface_Dissociation_Charge_Separation/groups.py | 9 ++++----- .../Surface_Dissociation_Charge_Single/groups.py | 10 +++++----- 2 files changed, 9 insertions(+), 10 deletions(-) diff --git a/input/kinetics/families/Surface_Dissociation_Charge_Separation/groups.py b/input/kinetics/families/Surface_Dissociation_Charge_Separation/groups.py index 52a63cf086..1c0fb180a0 100755 --- a/input/kinetics/families/Surface_Dissociation_Charge_Separation/groups.py +++ b/input/kinetics/families/Surface_Dissociation_Charge_Separation/groups.py @@ -62,7 +62,7 @@ label = "C", group = """ -1 *1 R!H u0 px c+1 {2,S} {3,[S,D]} +1 *1 R!H u0 p0 c+1 {2,S} {3,[S,D]} 2 *2 C u0 p1 c-1 {1,S} 3 *3 Xo u0 p0 c0 {1,[S,D]} """, @@ -74,7 +74,7 @@ label = "N", group = """ -1 *1 R!H u0 px c+1 {2,S} {3,[S,D]} +1 *1 R!H u0 p0 c+1 {2,S} {3,[S,D]} 2 *2 N u0 p2 c-1 {1,S} 3 *3 Xo u0 p0 c0 {1,[S,D]} """, @@ -85,7 +85,7 @@ label = "O", group = """ -1 *1 R!H u0 px c+1 {2,S} {3,[S,D]} +1 *1 R!H u0 p0 c+1 {2,S} {3,[S,D]} 2 *2 O u0 p3 c-1 {1,S} 3 *3 Xo u0 p0 c0 {1,[S,D]} """, @@ -106,10 +106,9 @@ label = "Surf", group = """ -1 *1 R!H u0 px c+1 {2,S} {3,[S,D]} +1 *1 R!H u0 p0 c+1 {2,S} {3,[S,D]} 2 *2 R!H u0 px c-1 {1,S} {4,[S,D,T]} 3 *3 Xo u0 p0 c0 {1,[S,D]} 4 Xo u0 c0 {2,[S,D,T]} """, ) - diff --git a/input/kinetics/families/Surface_Dissociation_Charge_Single/groups.py b/input/kinetics/families/Surface_Dissociation_Charge_Single/groups.py index 85d845b8e0..c30fa06e4d 100755 --- a/input/kinetics/families/Surface_Dissociation_Charge_Single/groups.py +++ b/input/kinetics/families/Surface_Dissociation_Charge_Single/groups.py @@ -65,7 +65,7 @@ label = "C", group = """ -1 *1 R!H u0 px c+1 {2,S} {3,D} {4,S} +1 *1 R!H u0 p0 c+1 {2,S} {3,D} {4,S} 2 *2 C u0 p0 c0 {1,S} 3 *3 Xo u0 p0 c0 {1,D} 4 *4 R!H u0 p[1,2,3] c-1 {1,S} @@ -78,7 +78,7 @@ label = "N", group = """ -1 *1 R!H u0 px c+1 {2,S} {3,D} {4,S} +1 *1 R!H u0 p0 c+1 {2,S} {3,D} {4,S} 2 *2 N u0 p1 c0 {1,S} 3 *3 Xo u0 p0 c0 {1,D} 4 *4 R!H u0 p[1,2,3] c-1 {1,S} @@ -91,7 +91,7 @@ label = "O", group = """ -1 *1 R!H u0 px c+1 {2,S} {3,D} {4,S} +1 *1 R!H u0 p0 c+1 {2,S} {3,D} {4,S} 2 *2 O u0 p2 c0 {1,S} 3 *3 Xo u0 p0 c0 {1,D} 4 *4 R!H u0 p[1,2,3] c-1 {1,S} @@ -104,7 +104,7 @@ label = "H", group = """ -1 *1 R!H u0 px c+1 {2,S} {3,D} {4,S} +1 *1 R!H u0 p0 c+1 {2,S} {3,D} {4,S} 2 *2 H u0 p0 c0 {1,S} 3 *3 Xo u0 p0 c0 {1,D} 4 *4 R!H u0 p[1,2,3] c-1 {1,S} @@ -127,7 +127,7 @@ label = "Surf", group = """ -1 *1 R!H u0 px c+1 {2,S} {3,D} {4,S} +1 *1 R!H u0 p0 c+1 {2,S} {3,D} {4,S} 2 *2 R u0 px c0 {1,S} {5,[S,D,T]} 3 *3 Xo u0 p0 c0 {1,D} 4 *4 R!H u0 px c-1 {1,S} From 7192a7f31e2999139bf49d8771593b742ca397b6 Mon Sep 17 00:00:00 2001 From: Kirk Badger Date: Mon, 13 Apr 2026 13:46:48 -0400 Subject: [PATCH 05/22] trying to remove N,C,H,O subgroups --- .../groups.py | 104 +++++++++--------- 1 file changed, 52 insertions(+), 52 deletions(-) diff --git a/input/kinetics/families/Surface_Dissociation_Charge_Single/groups.py b/input/kinetics/families/Surface_Dissociation_Charge_Single/groups.py index c30fa06e4d..dd372ce68c 100755 --- a/input/kinetics/families/Surface_Dissociation_Charge_Single/groups.py +++ b/input/kinetics/families/Surface_Dissociation_Charge_Single/groups.py @@ -60,68 +60,68 @@ kinetics = None, ) -entry( - index = 3, - label = "C", - group = -""" -1 *1 R!H u0 p0 c+1 {2,S} {3,D} {4,S} -2 *2 C u0 p0 c0 {1,S} -3 *3 Xo u0 p0 c0 {1,D} -4 *4 R!H u0 p[1,2,3] c-1 {1,S} -""", - kinetics = None, -) +#entry( +# index = 3, +# label = "C", +# group = +#""" +#1 *1 R!H u0 p0 c+1 {2,S} {3,D} {4,S} +#2 *2 C u0 p0 c0 {1,S} +#3 *3 Xo u0 p0 c0 {1,D} +#4 *4 R!H u0 p[1,2,3] c-1 {1,S} +#""", +# kinetics = None, +#) -entry( - index = 4, - label = "N", - group = -""" -1 *1 R!H u0 p0 c+1 {2,S} {3,D} {4,S} -2 *2 N u0 p1 c0 {1,S} -3 *3 Xo u0 p0 c0 {1,D} -4 *4 R!H u0 p[1,2,3] c-1 {1,S} -""", - kinetics = None, -) +#entry( +# index = 4, +# label = "N", +# group = +#""" +#1 *1 R!H u0 p0 c+1 {2,S} {3,D} {4,S} +#2 *2 N u0 p1 c0 {1,S} +#3 *3 Xo u0 p0 c0 {1,D} +#4 *4 R!H u0 p[1,2,3] c-1 {1,S} +#""", +# kinetics = None, +#) -entry( - index = 5, - label = "O", - group = -""" -1 *1 R!H u0 p0 c+1 {2,S} {3,D} {4,S} -2 *2 O u0 p2 c0 {1,S} -3 *3 Xo u0 p0 c0 {1,D} -4 *4 R!H u0 p[1,2,3] c-1 {1,S} -""", - kinetics = None, -) +#entry( +# index = 5, +# label = "O", +# group = +#""" +#1 *1 R!H u0 p0 c+1 {2,S} {3,D} {4,S} +#2 *2 O u0 p2 c0 {1,S} +#3 *3 Xo u0 p0 c0 {1,D} +#4 *4 R!H u0 p[1,2,3] c-1 {1,S} +#""", +# kinetics = None, +#) -entry( - index = 6, - label = "H", - group = -""" -1 *1 R!H u0 p0 c+1 {2,S} {3,D} {4,S} -2 *2 H u0 p0 c0 {1,S} -3 *3 Xo u0 p0 c0 {1,D} -4 *4 R!H u0 p[1,2,3] c-1 {1,S} -""", - kinetics = None, -) +#entry( +# index = 6, +# label = "H", +# group = +#""" +#1 *1 R!H u0 p0 c+1 {2,S} {3,D} {4,S} +#2 *2 H u0 p0 c0 {1,S} +#3 *3 Xo u0 p0 c0 {1,D} +#4 *4 R!H u0 p[1,2,3] c-1 {1,S} +#""", +# kinetics = None, +#) tree( """ L1: Combined - L2: N - L2: C - L2: H - L2: O L1: VacantSite """ ) +# L2: N +# L2: C +# L2: H +# L2: O forbidden( label = "Surf", From d55f1dfb6dc914130203da15789dd0aaaf15b9af Mon Sep 17 00:00:00 2001 From: Kirk Badger Date: Mon, 13 Apr 2026 14:38:21 -0400 Subject: [PATCH 06/22] fixed name/groups to point to correct groups --- .../groups.py | 2 +- .../rules.py | 2 +- .../groups.py | 56 ------------------- 3 files changed, 2 insertions(+), 58 deletions(-) diff --git a/input/kinetics/families/Surface_Abstraction_Charge_Single/groups.py b/input/kinetics/families/Surface_Abstraction_Charge_Single/groups.py index 41e6f6f3cf..4944965e7c 100644 --- a/input/kinetics/families/Surface_Abstraction_Charge_Single/groups.py +++ b/input/kinetics/families/Surface_Abstraction_Charge_Single/groups.py @@ -1,7 +1,7 @@ #!/usr/bin/env python # encoding: utf-8 -name = "Surface_Abstraction/groups" +name = "Surface_Abstraction_Charge_Single/groups" shortDesc = u"" longDesc = u""" Two adsorbates react. One has a multiple bond to the surface, the other has a diff --git a/input/kinetics/families/Surface_Abstraction_Charge_Single/rules.py b/input/kinetics/families/Surface_Abstraction_Charge_Single/rules.py index 9034e17fb3..976033d730 100644 --- a/input/kinetics/families/Surface_Abstraction_Charge_Single/rules.py +++ b/input/kinetics/families/Surface_Abstraction_Charge_Single/rules.py @@ -1,7 +1,7 @@ #!/usr/bin/env python # encoding: utf-8 -name = "Surface_Abstraction/rules" +name = "Surface_Abstraction_Charge_Single/rules" shortDesc = u"" longDesc = u""" """ diff --git a/input/kinetics/families/Surface_Dissociation_Charge_Single/groups.py b/input/kinetics/families/Surface_Dissociation_Charge_Single/groups.py index dd372ce68c..29989f1401 100755 --- a/input/kinetics/families/Surface_Dissociation_Charge_Single/groups.py +++ b/input/kinetics/families/Surface_Dissociation_Charge_Single/groups.py @@ -60,68 +60,12 @@ kinetics = None, ) -#entry( -# index = 3, -# label = "C", -# group = -#""" -#1 *1 R!H u0 p0 c+1 {2,S} {3,D} {4,S} -#2 *2 C u0 p0 c0 {1,S} -#3 *3 Xo u0 p0 c0 {1,D} -#4 *4 R!H u0 p[1,2,3] c-1 {1,S} -#""", -# kinetics = None, -#) - -#entry( -# index = 4, -# label = "N", -# group = -#""" -#1 *1 R!H u0 p0 c+1 {2,S} {3,D} {4,S} -#2 *2 N u0 p1 c0 {1,S} -#3 *3 Xo u0 p0 c0 {1,D} -#4 *4 R!H u0 p[1,2,3] c-1 {1,S} -#""", -# kinetics = None, -#) - -#entry( -# index = 5, -# label = "O", -# group = -#""" -#1 *1 R!H u0 p0 c+1 {2,S} {3,D} {4,S} -#2 *2 O u0 p2 c0 {1,S} -#3 *3 Xo u0 p0 c0 {1,D} -#4 *4 R!H u0 p[1,2,3] c-1 {1,S} -#""", -# kinetics = None, -#) - -#entry( -# index = 6, -# label = "H", -# group = -#""" -#1 *1 R!H u0 p0 c+1 {2,S} {3,D} {4,S} -#2 *2 H u0 p0 c0 {1,S} -#3 *3 Xo u0 p0 c0 {1,D} -#4 *4 R!H u0 p[1,2,3] c-1 {1,S} -#""", -# kinetics = None, -#) - tree( """ L1: Combined L1: VacantSite """ ) -# L2: N -# L2: C -# L2: H -# L2: O forbidden( label = "Surf", From 019d76ba070779a102be1a57f0ec56fe4bffe4b5 Mon Sep 17 00:00:00 2001 From: Kirk Badger Date: Mon, 13 Apr 2026 16:03:35 -0400 Subject: [PATCH 07/22] trying to remove lower nodes --- .../groups.py | 4 +- .../groups.py | 4 +- .../groups.py | 81 ++++++++++--------- 3 files changed, 48 insertions(+), 41 deletions(-) diff --git a/input/kinetics/families/Surface_Abstraction_Charge_Separation/groups.py b/input/kinetics/families/Surface_Abstraction_Charge_Separation/groups.py index b4a69b9566..e8848a58dd 100644 --- a/input/kinetics/families/Surface_Abstraction_Charge_Separation/groups.py +++ b/input/kinetics/families/Surface_Abstraction_Charge_Separation/groups.py @@ -71,8 +71,8 @@ label = "Surf", group = """ -1 *4 R!H u0 px c-1 {2,S} {5,[S,D,T]} -2 *3 R!H u0 px c+1 {1,S} {3,[S,D]} {4,[S,D]} +1 *4 R!H u0 p[1,2,3] c-1 {2,S} {5,[S,D,T]} +2 *3 R!H u0 p0 c+1 {1,S} {3,[S,D]} {4,[S,D]} 3 *5 Xo u0 p0 c0 {2,[S,D]} 4 R u0 px c0 {2,[S,D]} 5 Xo u0 c0 {1,[S,D,T]} diff --git a/input/kinetics/families/Surface_Abstraction_Charge_Single/groups.py b/input/kinetics/families/Surface_Abstraction_Charge_Single/groups.py index 4944965e7c..4895e23865 100644 --- a/input/kinetics/families/Surface_Abstraction_Charge_Single/groups.py +++ b/input/kinetics/families/Surface_Abstraction_Charge_Single/groups.py @@ -72,9 +72,9 @@ group = """ 1 *4 R u0 px c0 {2,S} {5,[S,D,T]} -2 *3 R!H u0 px c+1 {1,S} {3,D} {4,S} +2 *3 R!H u0 p0 c+1 {1,S} {3,D} {4,S} 3 *5 Xo u0 p0 c0 {2,D} -4 *6 R!H u0 px c-1 {2,S} +4 *6 R!H u0 p[1,2,3] c-1 {2,S} 5 Xo u0 c0 {1,[S,D,T]} """, ) diff --git a/input/kinetics/families/Surface_Dissociation_Charge_Separation/groups.py b/input/kinetics/families/Surface_Dissociation_Charge_Separation/groups.py index 1c0fb180a0..b278db83b3 100755 --- a/input/kinetics/families/Surface_Dissociation_Charge_Separation/groups.py +++ b/input/kinetics/families/Surface_Dissociation_Charge_Separation/groups.py @@ -57,57 +57,64 @@ kinetics = None, ) -entry( - index = 3, - label = "C", - group = -""" -1 *1 R!H u0 p0 c+1 {2,S} {3,[S,D]} -2 *2 C u0 p1 c-1 {1,S} -3 *3 Xo u0 p0 c0 {1,[S,D]} -""", - kinetics = None, -) +# entry( +# index = 3, +# label = "C", +# group = +# """ +# 1 *1 R!H u0 p0 c+1 {2,S} {3,[S,D]} +# 2 *2 C u0 p1 c-1 {1,S} +# 3 *3 Xo u0 p0 c0 {1,[S,D]} +# """, +# kinetics = None, +# ) -entry( - index = 4, - label = "N", - group = -""" -1 *1 R!H u0 p0 c+1 {2,S} {3,[S,D]} -2 *2 N u0 p2 c-1 {1,S} -3 *3 Xo u0 p0 c0 {1,[S,D]} -""", - kinetics = None, -) -entry( - index = 5, - label = "O", - group = -""" -1 *1 R!H u0 p0 c+1 {2,S} {3,[S,D]} -2 *2 O u0 p3 c-1 {1,S} -3 *3 Xo u0 p0 c0 {1,[S,D]} -""", - kinetics = None, -) +# entry( +# index = 4, +# label = "N", +# group = +# """ +# 1 *1 R!H u0 p0 c+1 {2,S} {3,[S,D]} +# 2 *2 N u0 p2 c-1 {1,S} +# 3 *3 Xo u0 p0 c0 {1,[S,D]} +# """, +# kinetics = None, +# ) +# entry( +# index = 5, +# label = "O", +# group = +# """ +# 1 *1 R!H u0 p0 c+1 {2,S} {3,[S,D]} +# 2 *2 O u0 p3 c-1 {1,S} +# 3 *3 Xo u0 p0 c0 {1,[S,D]} +# """, +# kinetics = None, +# ) tree( """ L1: Combined - L2: N - L2: C - L2: O L1: VacantSite """ ) +# tree( +# """ +# L1: Combined +# L2: N +# L2: C +# L2: O +# L1: VacantSite +# """ +# ) + forbidden( label = "Surf", group = """ 1 *1 R!H u0 p0 c+1 {2,S} {3,[S,D]} -2 *2 R!H u0 px c-1 {1,S} {4,[S,D,T]} +2 *2 R!H u0 p[1,2,3] c-1 {1,S} {4,[S,D,T]} 3 *3 Xo u0 p0 c0 {1,[S,D]} 4 Xo u0 c0 {2,[S,D,T]} """, From 749836b3e33a84de02d0d4df0e17753dc1cb730d Mon Sep 17 00:00:00 2001 From: Kirk Badger Date: Mon, 13 Apr 2026 17:11:17 -0400 Subject: [PATCH 08/22] reorder recipe --- .../families/Surface_Abstraction_Charge_Single/groups.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/input/kinetics/families/Surface_Abstraction_Charge_Single/groups.py b/input/kinetics/families/Surface_Abstraction_Charge_Single/groups.py index 4895e23865..1b9d38a88a 100644 --- a/input/kinetics/families/Surface_Abstraction_Charge_Single/groups.py +++ b/input/kinetics/families/Surface_Abstraction_Charge_Single/groups.py @@ -27,10 +27,10 @@ ['FORM_BOND', '*1', 1, '*4'], ['BREAK_BOND', '*3', 1, '*4'], ['CHANGE_BOND', '*1', -1, '*2'], - ['LOSE_PAIR','*6','1'], - ['GAIN_PAIR', '*3', '1'], ['CHANGE_BOND', '*3', 1, '*6'], ['CHANGE_BOND', '*3', -1, '*5'], + ['LOSE_PAIR','*6','1'], + ['GAIN_PAIR', '*3', '1'], ['LOSE_CHARGE','*3','1'], ['GAIN_CHARGE', '*6', '1'], ]) From 9bfc43e27615ee8a8916df231fb0555b387cd37d Mon Sep 17 00:00:00 2001 From: Kirk Badger Date: Mon, 13 Apr 2026 18:44:59 -0400 Subject: [PATCH 09/22] trying just the separation fams --- .../groups.py | 80 ------------------ .../rules.py | 24 ------ .../template.cdx | Bin 4893 -> 0 bytes .../template.eps | Bin 14823 -> 0 bytes .../training/dictionary.txt | 1 - .../training/reactions.py | 1 - .../groups.py | 80 ------------------ .../rules.py | 23 ----- .../template.cdx | Bin 4322 -> 0 bytes .../template.eps | Bin 13120 -> 0 bytes .../training/dictionary.txt | 0 .../training/reactions.py | 3 - input/kinetics/families/recommended.py | 4 +- 13 files changed, 2 insertions(+), 214 deletions(-) delete mode 100644 input/kinetics/families/Surface_Abstraction_Charge_Single/groups.py delete mode 100644 input/kinetics/families/Surface_Abstraction_Charge_Single/rules.py delete mode 100755 input/kinetics/families/Surface_Abstraction_Charge_Single/template.cdx delete mode 100755 input/kinetics/families/Surface_Abstraction_Charge_Single/template.eps delete mode 100644 input/kinetics/families/Surface_Abstraction_Charge_Single/training/dictionary.txt delete mode 100644 input/kinetics/families/Surface_Abstraction_Charge_Single/training/reactions.py delete mode 100755 input/kinetics/families/Surface_Dissociation_Charge_Single/groups.py delete mode 100755 input/kinetics/families/Surface_Dissociation_Charge_Single/rules.py delete mode 100755 input/kinetics/families/Surface_Dissociation_Charge_Single/template.cdx delete mode 100755 input/kinetics/families/Surface_Dissociation_Charge_Single/template.eps delete mode 100755 input/kinetics/families/Surface_Dissociation_Charge_Single/training/dictionary.txt delete mode 100755 input/kinetics/families/Surface_Dissociation_Charge_Single/training/reactions.py diff --git a/input/kinetics/families/Surface_Abstraction_Charge_Single/groups.py b/input/kinetics/families/Surface_Abstraction_Charge_Single/groups.py deleted file mode 100644 index 1b9d38a88a..0000000000 --- a/input/kinetics/families/Surface_Abstraction_Charge_Single/groups.py +++ /dev/null @@ -1,80 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "Surface_Abstraction_Charge_Single/groups" -shortDesc = u"" -longDesc = u""" -Two adsorbates react. One has a multiple bond to the surface, the other has a -bond to the surface and some functional group with charge separation across it, -and a functional group with no charge separation. The one with no separation is -transferred to the multiple-bonded species. - - *1 *4-*3[+]-*6[-] *1-*4 *3=*6 - || || ----> | | - ~*2~~ + ~*5~~ ~*2~ + ~*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=["Abstracting", "Donating"], products=["Abstracted", "Donated"], ownReverse=False) - -reactantNum=2 -productNum=2 - -recipe(actions=[ - ['FORM_BOND', '*1', 1, '*4'], - ['BREAK_BOND', '*3', 1, '*4'], - ['CHANGE_BOND', '*1', -1, '*2'], - ['CHANGE_BOND', '*3', 1, '*6'], - ['CHANGE_BOND', '*3', -1, '*5'], - ['LOSE_PAIR','*6','1'], - ['GAIN_PAIR', '*3', '1'], - ['LOSE_CHARGE','*3','1'], - ['GAIN_CHARGE', '*6', '1'], -]) - -entry( - index = 1, - label = "Abstracting", - group = -""" -1 *1 R!H u0 px c0 {2,[D,T,Q]} -2 *2 Xo u0 p0 c0 {1,[D,T,Q]} -""", - kinetics = None, -) - -entry( - index = 2, - label="Donating", - group = -""" -1 *4 R u0 px c0 {2,S} -2 *3 R!H u0 p0 c+1 {1,S} {3,D} {4,S} -3 *5 Xo u0 p0 c0 {2,D} -4 *6 R!H u0 p[1,2,3] c-1 {2,S} -""", - kinetics = None, -) - - -tree( -""" -L1: Abstracting -L1: Donating -""" -) - -forbidden( - label = "Surface_Atom", - group = -""" -1 *4 R u0 px c0 {2,S} {5,[S,D,T]} -2 *3 R!H u0 p0 c+1 {1,S} {3,D} {4,S} -3 *5 Xo u0 p0 c0 {2,D} -4 *6 R!H u0 p[1,2,3] c-1 {2,S} -5 Xo u0 c0 {1,[S,D,T]} -""", -) diff --git a/input/kinetics/families/Surface_Abstraction_Charge_Single/rules.py b/input/kinetics/families/Surface_Abstraction_Charge_Single/rules.py deleted file mode 100644 index 976033d730..0000000000 --- a/input/kinetics/families/Surface_Abstraction_Charge_Single/rules.py +++ /dev/null @@ -1,24 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "Surface_Abstraction_Charge_Single/rules" -shortDesc = u"" -longDesc = u""" -""" -entry( - index = 1, - label = "Abstracting;Donating", - kinetics = SurfaceArrheniusBEP( - A = (5.09e21, 'cm^2/(mol*s)'), - n = 0, - alpha = 0.768, - E0 = (124, 'kJ/mol'), - Tmin = (200, 'K'), - Tmax = (3000, 'K'), - ), - rank = 0, - shortDesc = u"""Default""", - longDesc = u""" - -""", -) diff --git a/input/kinetics/families/Surface_Abstraction_Charge_Single/template.cdx b/input/kinetics/families/Surface_Abstraction_Charge_Single/template.cdx deleted file mode 100755 index c0dc3676f41eed3e794213377eb615e6635a051e..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 4893 zcmcgveQaDu5ubhc&iC%#`J>C=dyOXo2w2CXfafVnBcd0znClprTSkr3xtsVdgjY ze0R^buq+)s>1JnVXJ_`eGdsKY(4pSGu1#HCX2?)f`8=>8TEnz=(#`bcouhhlqBGIi z)tTtocBe({JTiDBKkkgWLpw$a#k@0GOy#mey^~IU!W}B4vJ+{yb98LlG@5Aq!w;y- z=O3i&kDXBG&YV*!YQesI26*pp?EFHAqD1wUB4tIGBuyrFF`<5N+rixj60hTKBS<|H z+6h@NNFPXpWzgr0m}T+$hiR6n&HT;m?C;D+Et9&xX^_P&kwFn@71c>=Qdrt|k;zu3 zDI~pVYUM?R<4mXn%Ucg}JIH3p5+ECxbQo3>TWt&cRLFoQrmPjZn_@IC9}D@LpD)pc zHrRs{KhHx8N($BuMsm#z(~f+~N#D$DBkfOR+=70CV0r&ECyX9&3WcQpwrCFI((Wj0R>V`gc@JNa9sY?>JC4kX#W@U7ka#@IW;QrlGbgs)^D46Ax)g{iW-F)-s>#E%=p`5>W1@Y8htjSZd`3tG0vJ6ig>?g%kLnQ z{^)zywmZdo4NBUpuW^zaq={m%X)v`&Gku*Cvc+4Nvz%>BJu+vb&;-*EZ53LY-^Kig zLYtWWle(GSp&~|{7CZx|g+8wUD?z^={gxZ$egpc?w8}~`-ncOS(@%*$WQG^@aaC6? 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The image below shows a single bond, -but single, double, and triple are possible. What matters is that the bond -between *1 and *2 must be single, and the bond between *4 and *1 must have -charge separation across it. - -*4--*1--*2 *4 --*1 *2 - || ----> | | - ~*3~ + ~*5~~ ~*3~ + ~*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=["Combined", "VacantSite"], products=["Adsorbate1", "Adsorbate2"], ownReverse=False) - -reverse = "Surface_Association_Charge_Single" - -reactantNum=2 -productNum=2 - -recipe(actions=[ - ['BREAK_BOND', '*1', 1, '*2'], - ['FORM_BOND', '*2', 1, '*5'], - ['CHANGE_BOND', '*1', -1, '*3'], - ['CHANGE_BOND', '*1', 1, '*4'], - ['LOSE_PAIR','*4','1'], - ['GAIN_PAIR', '*1', '1'], - ['LOSE_CHARGE','*1','1'], - ['GAIN_CHARGE', '*4', '1'], -]) - -entry( - index = 1, - label = "Combined", - group = -""" -1 *1 R!H u0 p0 c+1 {2,S} {3,D} {4,S} -2 *2 R u0 px c0 {1,S} -3 *3 Xo u0 p0 c0 {1,D} -4 *4 R!H u0 p[1,2,3] c-1 {1,S} -""", - kinetics = None, -) - -entry( - index = 2, - label="VacantSite", - group = -""" -1 *5 Xv u0 p0 c0 -""", - kinetics = None, -) - -tree( -""" -L1: Combined -L1: VacantSite -""" -) - -forbidden( - label = "Surf", - group = -""" -1 *1 R!H u0 p0 c+1 {2,S} {3,D} {4,S} -2 *2 R u0 px c0 {1,S} {5,[S,D,T]} -3 *3 Xo u0 p0 c0 {1,D} -4 *4 R!H u0 px c-1 {1,S} -5 Xo u0 c0 {2,[S,D,T]} -""", -) diff --git a/input/kinetics/families/Surface_Dissociation_Charge_Single/rules.py b/input/kinetics/families/Surface_Dissociation_Charge_Single/rules.py deleted file mode 100755 index fc5749f2b5..0000000000 --- a/input/kinetics/families/Surface_Dissociation_Charge_Single/rules.py +++ /dev/null @@ -1,23 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "Surface_Dissociation_Charge_Single/rules" -shortDesc = u"" -longDesc = u""" -""" -entry( - index = 1, - label = "Combined;VacantSite", - kinetics = SurfaceArrheniusBEP( - A = (8.38e21, 'cm^2/(mol*s)'), - n = 0, - alpha = 0.768, - E0 = (124, 'kJ/mol'), - Tmin = (200, 'K'), - Tmax = (3000, 'K'), - ), - 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diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index 6d4fd8b43e..85607bd214 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -125,10 +125,10 @@ 'Surface_Dissociation_Beta_vdW', 'Surface_Abstraction_Beta_vdW', 'Surface_Abstraction_Single_vdW', - 'Surface_Abstraction_Charge_Single', + #'Surface_Abstraction_Charge_Single', 'Surface_Abstraction_Charge_Separation', 'Surface_Dissociation_Charge_Separation', - 'Surface_Dissociation_Charge_Single', + #'Surface_Dissociation_Charge_Single', #'Surface_Carbonate_Deposition', #'Surface_Carbonate_F_CO_Decomposition', #'Surface_Carbonate_2F_Decomposition', From 635b025b9116f2fa269dd71d408dad6ac800668d Mon Sep 17 00:00:00 2001 From: Kirk Badger Date: Mon, 13 Apr 2026 19:31:51 -0400 Subject: [PATCH 10/22] adding diss charge single back --- .../groups.py | 80 ++++++++++++++++++ .../rules.py | 23 +++++ .../template.cdx | Bin 0 -> 4322 bytes .../template.eps | Bin 0 -> 13120 bytes .../training/dictionary.txt | 0 .../training/reactions.py | 3 + input/kinetics/families/recommended.py | 2 +- 7 files changed, 107 insertions(+), 1 deletion(-) create mode 100755 input/kinetics/families/Surface_Dissociation_Charge_Single/groups.py create mode 100755 input/kinetics/families/Surface_Dissociation_Charge_Single/rules.py create mode 100755 input/kinetics/families/Surface_Dissociation_Charge_Single/template.cdx create mode 100755 input/kinetics/families/Surface_Dissociation_Charge_Single/template.eps create mode 100755 input/kinetics/families/Surface_Dissociation_Charge_Single/training/dictionary.txt create mode 100755 input/kinetics/families/Surface_Dissociation_Charge_Single/training/reactions.py diff --git a/input/kinetics/families/Surface_Dissociation_Charge_Single/groups.py b/input/kinetics/families/Surface_Dissociation_Charge_Single/groups.py new file mode 100755 index 0000000000..29989f1401 --- /dev/null +++ b/input/kinetics/families/Surface_Dissociation_Charge_Single/groups.py @@ -0,0 +1,80 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Dissociation_Charge_Single/groups" +shortDesc = u"" +longDesc = u""" +Surface bond fission of one species into two distinct adsorbates. +Atom *1 is bonded to the surface (*3). The image below shows a single bond, +but single, double, and triple are possible. What matters is that the bond +between *1 and *2 must be single, and the bond between *4 and *1 must have +charge separation across it. + +*4--*1--*2 *4 --*1 *2 + || ----> | | + ~*3~ + ~*5~~ ~*3~ + ~*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=["Combined", "VacantSite"], products=["Adsorbate1", "Adsorbate2"], ownReverse=False) + +reverse = "Surface_Association_Charge_Single" + +reactantNum=2 +productNum=2 + +recipe(actions=[ + ['BREAK_BOND', '*1', 1, '*2'], + ['FORM_BOND', '*2', 1, '*5'], + ['CHANGE_BOND', '*1', -1, '*3'], + ['CHANGE_BOND', '*1', 1, '*4'], + ['LOSE_PAIR','*4','1'], + ['GAIN_PAIR', '*1', '1'], + ['LOSE_CHARGE','*1','1'], + ['GAIN_CHARGE', '*4', '1'], +]) + +entry( + index = 1, + label = "Combined", + group = +""" +1 *1 R!H u0 p0 c+1 {2,S} {3,D} {4,S} +2 *2 R u0 px c0 {1,S} +3 *3 Xo u0 p0 c0 {1,D} +4 *4 R!H u0 p[1,2,3] c-1 {1,S} +""", + kinetics = None, +) + +entry( + index = 2, + label="VacantSite", + group = +""" +1 *5 Xv u0 p0 c0 +""", + kinetics = None, +) + +tree( +""" +L1: Combined +L1: VacantSite +""" +) + +forbidden( + label = "Surf", + group = +""" +1 *1 R!H u0 p0 c+1 {2,S} {3,D} {4,S} +2 *2 R u0 px c0 {1,S} {5,[S,D,T]} +3 *3 Xo u0 p0 c0 {1,D} +4 *4 R!H u0 px c-1 {1,S} +5 Xo u0 c0 {2,[S,D,T]} +""", +) diff --git a/input/kinetics/families/Surface_Dissociation_Charge_Single/rules.py b/input/kinetics/families/Surface_Dissociation_Charge_Single/rules.py new file mode 100755 index 0000000000..fc5749f2b5 --- /dev/null +++ b/input/kinetics/families/Surface_Dissociation_Charge_Single/rules.py @@ -0,0 +1,23 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Dissociation_Charge_Single/rules" +shortDesc = u"" +longDesc = u""" +""" +entry( + index = 1, + label = "Combined;VacantSite", + kinetics = SurfaceArrheniusBEP( + A = (8.38e21, 'cm^2/(mol*s)'), + n = 0, + alpha = 0.768, + E0 = (124, 'kJ/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 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--git a/input/kinetics/families/Surface_Dissociation_Charge_Single/training/dictionary.txt b/input/kinetics/families/Surface_Dissociation_Charge_Single/training/dictionary.txt new file mode 100755 index 0000000000..e69de29bb2 diff --git a/input/kinetics/families/Surface_Dissociation_Charge_Single/training/reactions.py b/input/kinetics/families/Surface_Dissociation_Charge_Single/training/reactions.py new file mode 100755 index 0000000000..4fa90f3a92 --- /dev/null +++ b/input/kinetics/families/Surface_Dissociation_Charge_Single/training/reactions.py @@ -0,0 +1,3 @@ +#!/usr/bin/env python +# encoding: utf-8 + diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index 85607bd214..667eb13649 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -128,7 +128,7 @@ #'Surface_Abstraction_Charge_Single', 'Surface_Abstraction_Charge_Separation', 'Surface_Dissociation_Charge_Separation', - #'Surface_Dissociation_Charge_Single', + 'Surface_Dissociation_Charge_Single', #'Surface_Carbonate_Deposition', #'Surface_Carbonate_F_CO_Decomposition', #'Surface_Carbonate_2F_Decomposition', From 4294ead602ba50e8f7a71aaa4301dcdf096dafa8 Mon Sep 17 00:00:00 2001 From: Kirk Badger Date: Mon, 13 Apr 2026 21:29:39 -0400 Subject: [PATCH 11/22] trying to isolate further --- .../groups.py | 30 +++++++++---------- 1 file changed, 15 insertions(+), 15 deletions(-) diff --git a/input/kinetics/families/Surface_Dissociation_Charge_Single/groups.py b/input/kinetics/families/Surface_Dissociation_Charge_Single/groups.py index 29989f1401..e0f1d14dad 100755 --- a/input/kinetics/families/Surface_Dissociation_Charge_Single/groups.py +++ b/input/kinetics/families/Surface_Dissociation_Charge_Single/groups.py @@ -10,9 +10,9 @@ between *1 and *2 must be single, and the bond between *4 and *1 must have charge separation across it. -*4--*1--*2 *4 --*1 *2 - || ----> | | - ~*3~ + ~*5~~ ~*3~ + ~*5~~ +*4[-]--*1[+]--*2 *4 --*1 *2 + || ----> | | + ~*3~ + ~*5~~ ~*3~ + ~*5~~ The rate, which should be in mol/m2/s, will be given by k * (mol/m2) * (mol/m2) @@ -42,7 +42,7 @@ label = "Combined", group = """ -1 *1 R!H u0 p0 c+1 {2,S} {3,D} {4,S} +1 *1 N u0 p0 c+1 {2,S} {3,D} {4,S} 2 *2 R u0 px c0 {1,S} 3 *3 Xo u0 p0 c0 {1,D} 4 *4 R!H u0 p[1,2,3] c-1 {1,S} @@ -67,14 +67,14 @@ """ ) -forbidden( - label = "Surf", - group = -""" -1 *1 R!H u0 p0 c+1 {2,S} {3,D} {4,S} -2 *2 R u0 px c0 {1,S} {5,[S,D,T]} -3 *3 Xo u0 p0 c0 {1,D} -4 *4 R!H u0 px c-1 {1,S} -5 Xo u0 c0 {2,[S,D,T]} -""", -) +#forbidden( +# label = "Surf", +# group = +#""" +# *1 R!H u0 p0 c+1 {2,S} {3,D} {4,S} +#2 *2 R u0 px c0 {1,S} {5,[S,D,T]} +#3 *3 Xo u0 p0 c0 {1,D} +#4 *4 R!H u0 px c-1 {1,S} +#5 Xo u0 c0 {2,[S,D,T]} +#""", +#) From 05f61e7099fb3c21acf10dbaaf6df2af0ed97fd0 Mon Sep 17 00:00:00 2001 From: Kirk Badger Date: Mon, 13 Apr 2026 22:10:15 -0400 Subject: [PATCH 12/22] changing recipee order --- .../families/Surface_Dissociation_Charge_Single/groups.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/input/kinetics/families/Surface_Dissociation_Charge_Single/groups.py b/input/kinetics/families/Surface_Dissociation_Charge_Single/groups.py index e0f1d14dad..48d46edf53 100755 --- a/input/kinetics/families/Surface_Dissociation_Charge_Single/groups.py +++ b/input/kinetics/families/Surface_Dissociation_Charge_Single/groups.py @@ -29,12 +29,12 @@ recipe(actions=[ ['BREAK_BOND', '*1', 1, '*2'], ['FORM_BOND', '*2', 1, '*5'], - ['CHANGE_BOND', '*1', -1, '*3'], - ['CHANGE_BOND', '*1', 1, '*4'], ['LOSE_PAIR','*4','1'], ['GAIN_PAIR', '*1', '1'], ['LOSE_CHARGE','*1','1'], ['GAIN_CHARGE', '*4', '1'], + ['CHANGE_BOND', '*1', -1, '*3'], + ['CHANGE_BOND', '*1', 1, '*4'], ]) entry( From 805f03f0de4301aa1c9b8476dd2d586fd9748e10 Mon Sep 17 00:00:00 2001 From: Kirk Badger Date: Tue, 14 Apr 2026 13:28:02 -0400 Subject: [PATCH 13/22] getting rid of charge change --- .../families/Surface_Dissociation_Charge_Single/groups.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/input/kinetics/families/Surface_Dissociation_Charge_Single/groups.py b/input/kinetics/families/Surface_Dissociation_Charge_Single/groups.py index 48d46edf53..0f5663ec0a 100755 --- a/input/kinetics/families/Surface_Dissociation_Charge_Single/groups.py +++ b/input/kinetics/families/Surface_Dissociation_Charge_Single/groups.py @@ -31,8 +31,8 @@ ['FORM_BOND', '*2', 1, '*5'], ['LOSE_PAIR','*4','1'], ['GAIN_PAIR', '*1', '1'], - ['LOSE_CHARGE','*1','1'], - ['GAIN_CHARGE', '*4', '1'], + #['LOSE_CHARGE','*1','1'], + #['GAIN_CHARGE', '*4', '1'], ['CHANGE_BOND', '*1', -1, '*3'], ['CHANGE_BOND', '*1', 1, '*4'], ]) From a12eac335610efea28336f6948a3ba1e607f8092 Mon Sep 17 00:00:00 2001 From: Kirk Badger Date: Tue, 14 Apr 2026 14:45:05 -0400 Subject: [PATCH 14/22] adding back the last family wiht no charge change now --- .../groups.py | 77 ++++++++++++++++++ .../rules.py | 23 ++++++ .../template.cdx | Bin 0 -> 4893 bytes .../template.eps | Bin 0 -> 14823 bytes .../training/dictionary.txt | 1 + .../training/reactions.py | 1 + .../groups.py | 29 +++---- .../rules.py | 7 +- 8 files changed, 119 insertions(+), 19 deletions(-) create mode 100644 input/kinetics/families/Surface_Abstraction_Charge_Single/groups.py create mode 100644 input/kinetics/families/Surface_Abstraction_Charge_Single/rules.py create mode 100755 input/kinetics/families/Surface_Abstraction_Charge_Single/template.cdx create mode 100755 input/kinetics/families/Surface_Abstraction_Charge_Single/template.eps create mode 100644 input/kinetics/families/Surface_Abstraction_Charge_Single/training/dictionary.txt create mode 100644 input/kinetics/families/Surface_Abstraction_Charge_Single/training/reactions.py diff --git a/input/kinetics/families/Surface_Abstraction_Charge_Single/groups.py b/input/kinetics/families/Surface_Abstraction_Charge_Single/groups.py new file mode 100644 index 0000000000..d27b46769c --- /dev/null +++ b/input/kinetics/families/Surface_Abstraction_Charge_Single/groups.py @@ -0,0 +1,77 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Abstraction_Charge_Single/groups" +shortDesc = u"" +longDesc = u""" +Two adsorbates react. One has a multiple bond to the surface, the other has a +bond to the surface and some functional group with charge separation across it, +and a functional group with no charge separation. The one with no separation is +transferred to the multiple-bonded species. + + *1 *4-*3[+]-*6[-] *1-*4 *3=*6 + || || ----> | | + ~*2~~ + ~*5~~ ~*2~ + ~*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=["Abstracting", "Donating"], products=["Abstracted", "Donated"], ownReverse=False) + +reactantNum=2 +productNum=2 + +recipe(actions=[ + ['FORM_BOND', '*1', 1, '*4'], + ['BREAK_BOND', '*3', 1, '*4'], + ['CHANGE_BOND', '*1', -1, '*2'], + ['CHANGE_BOND', '*3', 1, '*6'], + ['CHANGE_BOND', '*3', -1, '*5'], + ['LOSE_PAIR','*6','1'], + ['GAIN_PAIR', '*3', '1'], +]) + +entry( + index = 1, + label = "Abstracting", + group = +""" +1 *1 R!H u0 px c0 {2,[D,T,Q]} +2 *2 Xo u0 p0 c0 {1,[D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 2, + label="Donating", + group = +""" +1 *4 R u0 px c0 {2,S} +2 *3 N u0 p0 c+1 {1,S} {3,D} {4,S} +3 *5 Xo u0 p0 c0 {2,D} +4 *6 R!H u0 p[1,2,3] c-1 {2,S} +""", + kinetics = None, +) + +tree( +""" +L1: Abstracting +L1: Donating +""" +) + +forbidden( + label = "Surface_Atom", + group = +""" +1 *4 R u0 px c0 {2,S} {5,[S,D,T]} +2 *3 N u0 p0 c+1 {1,S} {3,D} {4,S} +3 *5 Xo u0 p0 c0 {2,D} +4 *6 R!H u0 p[1,2,3] c-1 {2,S} +5 Xo u0 c0 {1,[S,D,T]} +""", +) diff --git a/input/kinetics/families/Surface_Abstraction_Charge_Single/rules.py b/input/kinetics/families/Surface_Abstraction_Charge_Single/rules.py new file mode 100644 index 0000000000..56e73faf07 --- /dev/null +++ b/input/kinetics/families/Surface_Abstraction_Charge_Single/rules.py @@ -0,0 +1,23 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Abstraction_Charge_Single/rules" +shortDesc = u"" +longDesc = u""" +""" +entry( + index = 1, + label = "Abstracting;Donating", + kinetics = SurfaceArrheniusBEP( + A = (2.20e21, 'cm^2/(mol*s)'), + n = 0, + alpha = 0.52, + E0 = (126, 'kJ/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u""" +""", +) diff --git a/input/kinetics/families/Surface_Abstraction_Charge_Single/template.cdx b/input/kinetics/families/Surface_Abstraction_Charge_Single/template.cdx new file mode 100755 index 0000000000000000000000000000000000000000..c0dc3676f41eed3e794213377eb615e6635a051e GIT binary patch literal 4893 zcmcgveQaDu5ubhc&iC%#`J>C=dyOXo2w2CXfafVnBcd0znClprTSkr3xtsVdgjY ze0R^buq+)s>1JnVXJ_`eGdsKY(4pSGu1#HCX2?)f`8=>8TEnz=(#`bcouhhlqBGIi z)tTtocBe({JTiDBKkkgWLpw$a#k@0GOy#mey^~IU!W}B4vJ+{yb98LlG@5Aq!w;y- z=O3i&kDXBG&YV*!YQesI26*pp?EFHAqD1wUB4tIGBuyrFF`<5N+rixj60hTKBS<|H z+6h@NNFPXpWzgr0m}T+$hiR6n&HT;m?C;D+Et9&xX^_P&kwFn@71c>=Qdrt|k;zu3 zDI~pVYUM?R<4mXn%Ucg}JIH3p5+ECxbQo3>TWt&cRLFoQrmPjZn_@IC9}D@LpD)pc zHrRs{KhHx8N($BuMsm#z(~f+~N#D$DBkfOR+=70CV0r&ECyX9&3WcQpwrCFI((Wj0R>V`gc@JNa9sY?>JC4kX#W@U7ka#@IW;QrlGbgs)^D46Ax)g{iW-F)-s>#E%=p`5>W1@Y8htjSZd`3tG0vJ6ig>?g%kLnQ z{^)zywmZdo4NBUpuW^zaq={m%X)v`&Gku*Cvc+4Nvz%>BJu+vb&;-*EZ53LY-^Kig zLYtWWle(GSp&~|{7CZx|g+8wUD?z^={gxZ$egpc?w8}~`-ncOS(@%*$WQG^@aaC6? 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The image below shows a single bond, -but single, double, and triple are possible. What matters is that the bond -between *1 and *2 must be single, and the bond between *4 and *1 must have +Atom *1 is bonded to the surface (*3). The bond between *1 and *2 +must be single, and the bond between *4 and *1 must have charge separation across it. *4[-]--*1[+]--*2 *4 --*1 *2 @@ -31,8 +30,6 @@ ['FORM_BOND', '*2', 1, '*5'], ['LOSE_PAIR','*4','1'], ['GAIN_PAIR', '*1', '1'], - #['LOSE_CHARGE','*1','1'], - #['GAIN_CHARGE', '*4', '1'], ['CHANGE_BOND', '*1', -1, '*3'], ['CHANGE_BOND', '*1', 1, '*4'], ]) @@ -67,14 +64,14 @@ """ ) -#forbidden( -# label = "Surf", -# group = -#""" -# *1 R!H u0 p0 c+1 {2,S} {3,D} {4,S} -#2 *2 R u0 px c0 {1,S} {5,[S,D,T]} -#3 *3 Xo u0 p0 c0 {1,D} -#4 *4 R!H u0 px c-1 {1,S} -#5 Xo u0 c0 {2,[S,D,T]} -#""", -#) +forbidden( + label = "Surf", + group = +""" +1 *1 N u0 p0 c+1 {2,S} {3,D} {4,S} +2 *2 R u0 px c0 {1,S} {5,[S,D,T]} +3 *3 Xo u0 p0 c0 {1,D} +4 *4 R!H u0 px c-1 {1,S} +5 Xo u0 c0 {2,[S,D,T]} +""", +) diff --git a/input/kinetics/families/Surface_Dissociation_Charge_Single/rules.py b/input/kinetics/families/Surface_Dissociation_Charge_Single/rules.py index fc5749f2b5..aca32566e5 100755 --- a/input/kinetics/families/Surface_Dissociation_Charge_Single/rules.py +++ b/input/kinetics/families/Surface_Dissociation_Charge_Single/rules.py @@ -9,15 +9,16 @@ index = 1, label = "Combined;VacantSite", kinetics = SurfaceArrheniusBEP( - A = (8.38e21, 'cm^2/(mol*s)'), + A = (9.88e21, 'cm^2/(mol*s)'), n = 0, - alpha = 0.768, - E0 = (124, 'kJ/mol'), + alpha = 0.52, + E0 = (126, 'kJ/mol'), Tmin = (200, 'K'), Tmax = (3000, 'K'), ), rank = 0, shortDesc = u"""Default""", longDesc = u""" + """ ) From 370c1523c3486aff1eda7dd943ca333416096442 Mon Sep 17 00:00:00 2001 From: Kirk Badger Date: Tue, 14 Apr 2026 16:36:08 -0400 Subject: [PATCH 15/22] updating rules and rule descriptions --- .../groups.py | 8 +-- .../rules.py | 23 +++++++-- .../groups.py | 2 +- .../rules.py | 16 ++++++ .../groups.py | 51 ++----------------- .../rules.py | 22 ++++++-- .../rules.py | 15 ++++++ 7 files changed, 77 insertions(+), 60 deletions(-) diff --git a/input/kinetics/families/Surface_Abstraction_Charge_Separation/groups.py b/input/kinetics/families/Surface_Abstraction_Charge_Separation/groups.py index e8848a58dd..e5e0c8afef 100644 --- a/input/kinetics/families/Surface_Abstraction_Charge_Separation/groups.py +++ b/input/kinetics/families/Surface_Abstraction_Charge_Separation/groups.py @@ -6,11 +6,11 @@ longDesc = u""" Two adsorbates react. One has multiple bonds to the surface, the other has a bond to the surface and to some functional group with charge separation -across the bond. The functional group is transferred from the multiple-bonded +across the bond. The functional group is transferred to the multiple-bonded species. *1 *4[-]-*3[+] *1=*4 *3 - ||| | ----> | | + ||| | ----> | | ~*2~~ + ~*5~~ ~*2~ + ~*5~~ The rate, which should be in mol/m2/s, @@ -52,7 +52,7 @@ group = """ 1 *4 R!H u0 p[1,2,3] c-1 {2,S} -2 *3 R!H u0 p0 c+1 {1,S} {3,[S,D]} {4,[S,D]} +2 *3 N u0 p0 c+1 {1,S} {3,[S,D]} {4,[S,D]} 3 *5 Xo u0 p0 c0 {2,[S,D]} 4 R u0 px c0 {2,[S,D]} """, @@ -72,7 +72,7 @@ group = """ 1 *4 R!H u0 p[1,2,3] c-1 {2,S} {5,[S,D,T]} -2 *3 R!H u0 p0 c+1 {1,S} {3,[S,D]} {4,[S,D]} +2 *3 N u0 p0 c+1 {1,S} {3,[S,D]} {4,[S,D]} 3 *5 Xo u0 p0 c0 {2,[S,D]} 4 R u0 px c0 {2,[S,D]} 5 Xo u0 c0 {1,[S,D,T]} diff --git a/input/kinetics/families/Surface_Abstraction_Charge_Separation/rules.py b/input/kinetics/families/Surface_Abstraction_Charge_Separation/rules.py index a8f8644eb4..b597a6d4e5 100644 --- a/input/kinetics/families/Surface_Abstraction_Charge_Separation/rules.py +++ b/input/kinetics/families/Surface_Abstraction_Charge_Separation/rules.py @@ -9,16 +9,31 @@ index = 1, label = "Abstracting;Donating", kinetics = SurfaceArrheniusBEP( - A = (2.08e21, 'cm^2/(mol*s)'), + A = (2.20e21, 'cm^2/(mol*s)'), n = 0, - alpha = 0.984, - E0 = (178, 'kJ/mol'), + alpha = 0.52, + E0 = (126, 'kJ/mol'), Tmin = (200, 'K'), Tmax = (3000, 'K'), ), rank = 0, - shortDesc = u"""copy of dissociation double""", + shortDesc = u"""Default""", longDesc = u""" +This BEP is created from a mixture of data in literature taken from the following papers: +Ma and Schneider +https://doi.org/10.1021/acscatal.8b04251 + +Gomez-Díaz and Lopez +https://pubs.acs.org/doi/10.1021/jp1093349 + +Farberow et al. +https://doi.org/10.1021/cs500668k + +Deng et al. +https://pubs.rsc.org/en/content/articlelanding/2014/ra/c3ra46544f + +and the current manuscript in progress by Badger et al. looking at the effects +of NO on the light out curves for hydrocarbons. """, ) diff --git a/input/kinetics/families/Surface_Abstraction_Charge_Single/groups.py b/input/kinetics/families/Surface_Abstraction_Charge_Single/groups.py index d27b46769c..90e5f65598 100644 --- a/input/kinetics/families/Surface_Abstraction_Charge_Single/groups.py +++ b/input/kinetics/families/Surface_Abstraction_Charge_Single/groups.py @@ -4,7 +4,7 @@ name = "Surface_Abstraction_Charge_Single/groups" shortDesc = u"" longDesc = u""" -Two adsorbates react. One has a multiple bond to the surface, the other has a +Two adsorbates react. One has multiple bonds to the surface, the other has a bond to the surface and some functional group with charge separation across it, and a functional group with no charge separation. The one with no separation is transferred to the multiple-bonded species. diff --git a/input/kinetics/families/Surface_Abstraction_Charge_Single/rules.py b/input/kinetics/families/Surface_Abstraction_Charge_Single/rules.py index 56e73faf07..8d40894e9e 100644 --- a/input/kinetics/families/Surface_Abstraction_Charge_Single/rules.py +++ b/input/kinetics/families/Surface_Abstraction_Charge_Single/rules.py @@ -19,5 +19,21 @@ rank = 0, shortDesc = u"""Default""", longDesc = u""" +This BEP is created from a mixture of data in literature taken from the following papers: + +Ma and Schneider +https://doi.org/10.1021/acscatal.8b04251 + +Gomez-Díaz and Lopez +https://pubs.acs.org/doi/10.1021/jp1093349 + +Farberow et al. +https://doi.org/10.1021/cs500668k + +Deng et al. +https://pubs.rsc.org/en/content/articlelanding/2014/ra/c3ra46544f + +and the current manuscript in progress by Badger et al. looking at the effects +of NO on the light out curves for hydrocarbons. """, ) diff --git a/input/kinetics/families/Surface_Dissociation_Charge_Separation/groups.py b/input/kinetics/families/Surface_Dissociation_Charge_Separation/groups.py index b278db83b3..0dc6e13d4e 100755 --- a/input/kinetics/families/Surface_Dissociation_Charge_Separation/groups.py +++ b/input/kinetics/families/Surface_Dissociation_Charge_Separation/groups.py @@ -6,7 +6,7 @@ longDesc = u""" Surface bond fission of one species into two distinct adsorbates. Atom *1 is bonded to the surface (*3). The image below shows a single bond, -but single, double, and triple are possible. What matters is that the bond +but single and double are possible. What matters is that the bond between *1 and *2 must be single and have charge separation across it. *1[+]--*2[-] *1 *2 @@ -40,7 +40,7 @@ label = "Combined", group = """ -1 *1 R!H u0 p0 c+1 {2,S} {3,[S,D]} +1 *1 N u0 p0 c+1 {2,S} {3,[S,D]} 2 *2 R!H u0 p[1,2,3] c-1 {1,S} 3 *3 Xo u0 p0 c0 {1,[S,D]} """, @@ -57,41 +57,6 @@ kinetics = None, ) -# entry( -# index = 3, -# label = "C", -# group = -# """ -# 1 *1 R!H u0 p0 c+1 {2,S} {3,[S,D]} -# 2 *2 C u0 p1 c-1 {1,S} -# 3 *3 Xo u0 p0 c0 {1,[S,D]} -# """, -# kinetics = None, -# ) - -# entry( -# index = 4, -# label = "N", -# group = -# """ -# 1 *1 R!H u0 p0 c+1 {2,S} {3,[S,D]} -# 2 *2 N u0 p2 c-1 {1,S} -# 3 *3 Xo u0 p0 c0 {1,[S,D]} -# """, -# kinetics = None, -# ) -# entry( -# index = 5, -# label = "O", -# group = -# """ -# 1 *1 R!H u0 p0 c+1 {2,S} {3,[S,D]} -# 2 *2 O u0 p3 c-1 {1,S} -# 3 *3 Xo u0 p0 c0 {1,[S,D]} -# """, -# kinetics = None, -# ) - tree( """ L1: Combined @@ -99,21 +64,11 @@ """ ) -# tree( -# """ -# L1: Combined -# L2: N -# L2: C -# L2: O -# L1: VacantSite -# """ -# ) - forbidden( label = "Surf", group = """ -1 *1 R!H u0 p0 c+1 {2,S} {3,[S,D]} +1 *1 N u0 p0 c+1 {2,S} {3,[S,D]} 2 *2 R!H u0 p[1,2,3] c-1 {1,S} {4,[S,D,T]} 3 *3 Xo u0 p0 c0 {1,[S,D]} 4 Xo u0 c0 {2,[S,D,T]} diff --git a/input/kinetics/families/Surface_Dissociation_Charge_Separation/rules.py b/input/kinetics/families/Surface_Dissociation_Charge_Separation/rules.py index 7c13b40a23..c0683cec7c 100755 --- a/input/kinetics/families/Surface_Dissociation_Charge_Separation/rules.py +++ b/input/kinetics/families/Surface_Dissociation_Charge_Separation/rules.py @@ -9,15 +9,31 @@ index = 1, label = "Combined;VacantSite", kinetics = SurfaceArrheniusBEP( - A = (8.38e21, 'cm^2/(mol*s)'), + A = (9.88e21, 'cm^2/(mol*s)'), n = 0, - alpha = 0.768, - E0 = (124, 'kJ/mol'), + alpha = 0.52, + E0 = (126, 'kJ/mol'), Tmin = (200, 'K'), Tmax = (3000, 'K'), ), rank = 0, shortDesc = u"""Default""", longDesc = u""" +This BEP is created from a mixture of data in literature taken from the following papers: + +Ma and Schneider +https://doi.org/10.1021/acscatal.8b04251 + +Gomez-Díaz and Lopez +https://pubs.acs.org/doi/10.1021/jp1093349 + +Farberow et al. +https://doi.org/10.1021/cs500668k + +Deng et al. +https://pubs.rsc.org/en/content/articlelanding/2014/ra/c3ra46544f + +and the current manuscript in progress by Badger et al. looking at the effects +of NO on the light out curves for hydrocarbons. """ ) \ No newline at end of file diff --git a/input/kinetics/families/Surface_Dissociation_Charge_Single/rules.py b/input/kinetics/families/Surface_Dissociation_Charge_Single/rules.py index aca32566e5..83ed1a81cd 100755 --- a/input/kinetics/families/Surface_Dissociation_Charge_Single/rules.py +++ b/input/kinetics/families/Surface_Dissociation_Charge_Single/rules.py @@ -19,6 +19,21 @@ rank = 0, shortDesc = u"""Default""", longDesc = u""" +This BEP is created from a mixture of data in literature taken from the following papers: +Ma and Schneider +https://doi.org/10.1021/acscatal.8b04251 + +Gomez-Díaz and Lopez +https://pubs.acs.org/doi/10.1021/jp1093349 + +Farberow et al. +https://doi.org/10.1021/cs500668k + +Deng et al. +https://pubs.rsc.org/en/content/articlelanding/2014/ra/c3ra46544f + +and the current manuscript in progress by Badger et al. looking at the effects +of NO on the light out curves for hydrocarbons. """ ) From 2a531ae97787dcfdca7cca03491a11860f92f2e4 Mon Sep 17 00:00:00 2001 From: Kirk Badger Date: Tue, 14 Apr 2026 16:36:48 -0400 Subject: [PATCH 16/22] updating recommended.py --- input/kinetics/families/recommended.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index 667eb13649..6d4fd8b43e 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -125,7 +125,7 @@ 'Surface_Dissociation_Beta_vdW', 'Surface_Abstraction_Beta_vdW', 'Surface_Abstraction_Single_vdW', - #'Surface_Abstraction_Charge_Single', + 'Surface_Abstraction_Charge_Single', 'Surface_Abstraction_Charge_Separation', 'Surface_Dissociation_Charge_Separation', 'Surface_Dissociation_Charge_Single', From 58cf0f831b6c7e89c9cf9fd72d86a86889343bdb Mon Sep 17 00:00:00 2001 From: Kirk Badger Date: Tue, 14 Apr 2026 17:34:09 -0400 Subject: [PATCH 17/22] testing no modify charges in recipe, maybe this is handled now? --- .../families/Surface_Abstraction_Charge_Separation/groups.py | 4 ++-- .../families/Surface_Dissociation_Charge_Separation/groups.py | 4 ++-- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/input/kinetics/families/Surface_Abstraction_Charge_Separation/groups.py b/input/kinetics/families/Surface_Abstraction_Charge_Separation/groups.py index e5e0c8afef..4341ba1ac4 100644 --- a/input/kinetics/families/Surface_Abstraction_Charge_Separation/groups.py +++ b/input/kinetics/families/Surface_Abstraction_Charge_Separation/groups.py @@ -31,8 +31,8 @@ ['CHANGE_BOND', '*1', -1, '*2'], ['LOSE_PAIR','*4','1'], ['GAIN_PAIR', '*3', '1'], - ['LOSE_CHARGE','*3','1'], - ['GAIN_CHARGE', '*4', '1'], + # ['LOSE_CHARGE','*3','1'], + # ['GAIN_CHARGE', '*4', '1'], ]) entry( diff --git a/input/kinetics/families/Surface_Dissociation_Charge_Separation/groups.py b/input/kinetics/families/Surface_Dissociation_Charge_Separation/groups.py index 0dc6e13d4e..e4f99fea7e 100755 --- a/input/kinetics/families/Surface_Dissociation_Charge_Separation/groups.py +++ b/input/kinetics/families/Surface_Dissociation_Charge_Separation/groups.py @@ -31,8 +31,8 @@ ['CHANGE_BOND', '*2', 1, '*4'], ['LOSE_PAIR','*2','1'], ['GAIN_PAIR', '*1', '1'], - ['LOSE_CHARGE','*1','1'], - ['GAIN_CHARGE', '*2', '1'], +# ['LOSE_CHARGE','*1','1'], +# ['GAIN_CHARGE', '*2', '1'], ]) entry( From a772b646b9e887ef7f66e3edf015d75a1c37ea8a Mon Sep 17 00:00:00 2001 From: Kirk Badger Date: Wed, 15 Apr 2026 11:08:02 -0400 Subject: [PATCH 18/22] this is what the recipe needs to look like to find forward and reverse directions --- .../Surface_Adsorption_Single/groups.py | 24 +++++++++---------- .../groups.py | 8 +++---- .../groups.py | 6 +++-- 3 files changed, 20 insertions(+), 18 deletions(-) diff --git a/input/kinetics/families/Surface_Adsorption_Single/groups.py b/input/kinetics/families/Surface_Adsorption_Single/groups.py index b1c84cd7af..3ac6a6e932 100644 --- a/input/kinetics/families/Surface_Adsorption_Single/groups.py +++ b/input/kinetics/families/Surface_Adsorption_Single/groups.py @@ -248,15 +248,15 @@ """, ) -forbidden( - label = "chargedSpecies", - group = -""" -1 *1 R u1 c[+1,-1] -""", - shortDesc = u"""""", - longDesc = -u""" -The adsorbing atom should not have a charge -""", -) +# forbidden( +# label = "chargedSpecies", +# group = +# """ +# 1 *1 R u1 c[+1,-1] +# """, +# shortDesc = u"""""", +# longDesc = +# u""" +# The adsorbing atom should not have a charge +# """, +# ) diff --git a/input/kinetics/families/Surface_Dissociation_Charge_Separation/groups.py b/input/kinetics/families/Surface_Dissociation_Charge_Separation/groups.py index e4f99fea7e..4e146536d0 100755 --- a/input/kinetics/families/Surface_Dissociation_Charge_Separation/groups.py +++ b/input/kinetics/families/Surface_Dissociation_Charge_Separation/groups.py @@ -31,8 +31,8 @@ ['CHANGE_BOND', '*2', 1, '*4'], ['LOSE_PAIR','*2','1'], ['GAIN_PAIR', '*1', '1'], -# ['LOSE_CHARGE','*1','1'], -# ['GAIN_CHARGE', '*2', '1'], + ['LOSE_CHARGE','*1','1'], + ['GAIN_CHARGE', '*2', '1'], ]) entry( @@ -40,7 +40,7 @@ label = "Combined", group = """ -1 *1 N u0 p0 c+1 {2,S} {3,[S,D]} +1 *1 R!H u0 p0 c+1 {2,S} {3,[S,D]} 2 *2 R!H u0 p[1,2,3] c-1 {1,S} 3 *3 Xo u0 p0 c0 {1,[S,D]} """, @@ -68,7 +68,7 @@ label = "Surf", group = """ -1 *1 N u0 p0 c+1 {2,S} {3,[S,D]} +1 *1 R!H u0 p0 c+1 {2,S} {3,[S,D]} 2 *2 R!H u0 p[1,2,3] c-1 {1,S} {4,[S,D,T]} 3 *3 Xo u0 p0 c0 {1,[S,D]} 4 Xo u0 c0 {2,[S,D,T]} diff --git a/input/kinetics/families/Surface_Dissociation_Charge_Single/groups.py b/input/kinetics/families/Surface_Dissociation_Charge_Single/groups.py index 36b6058062..0fa13ff854 100755 --- a/input/kinetics/families/Surface_Dissociation_Charge_Single/groups.py +++ b/input/kinetics/families/Surface_Dissociation_Charge_Single/groups.py @@ -32,6 +32,8 @@ ['GAIN_PAIR', '*1', '1'], ['CHANGE_BOND', '*1', -1, '*3'], ['CHANGE_BOND', '*1', 1, '*4'], + ['LOSE_CHARGE','*1','1'], + ['GAIN_CHARGE', '*4', '1'], ]) entry( @@ -39,7 +41,7 @@ label = "Combined", group = """ -1 *1 N u0 p0 c+1 {2,S} {3,D} {4,S} +1 *1 R!H u0 p0 c+1 {2,S} {3,D} {4,S} 2 *2 R u0 px c0 {1,S} 3 *3 Xo u0 p0 c0 {1,D} 4 *4 R!H u0 p[1,2,3] c-1 {1,S} @@ -68,7 +70,7 @@ label = "Surf", group = """ -1 *1 N u0 p0 c+1 {2,S} {3,D} {4,S} +1 *1 R!H u0 p0 c+1 {2,S} {3,D} {4,S} 2 *2 R u0 px c0 {1,S} {5,[S,D,T]} 3 *3 Xo u0 p0 c0 {1,D} 4 *4 R!H u0 px c-1 {1,S} From 146826d7a50c2889b9bb73eab73721d07dd9c4db Mon Sep 17 00:00:00 2001 From: Kirk Badger Date: Wed, 15 Apr 2026 13:00:22 -0400 Subject: [PATCH 19/22] switching RHmm I get -95.03 printed out from RMG to N --- .../families/Surface_Dissociation_Charge_Single/groups.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/input/kinetics/families/Surface_Dissociation_Charge_Single/groups.py b/input/kinetics/families/Surface_Dissociation_Charge_Single/groups.py index 0fa13ff854..5773ed66be 100755 --- a/input/kinetics/families/Surface_Dissociation_Charge_Single/groups.py +++ b/input/kinetics/families/Surface_Dissociation_Charge_Single/groups.py @@ -41,7 +41,7 @@ label = "Combined", group = """ -1 *1 R!H u0 p0 c+1 {2,S} {3,D} {4,S} +1 *1 N u0 p0 c+1 {2,S} {3,D} {4,S} 2 *2 R u0 px c0 {1,S} 3 *3 Xo u0 p0 c0 {1,D} 4 *4 R!H u0 p[1,2,3] c-1 {1,S} @@ -70,7 +70,7 @@ label = "Surf", group = """ -1 *1 R!H u0 p0 c+1 {2,S} {3,D} {4,S} +1 *1 N u0 p0 c+1 {2,S} {3,D} {4,S} 2 *2 R u0 px c0 {1,S} {5,[S,D,T]} 3 *3 Xo u0 p0 c0 {1,D} 4 *4 R!H u0 px c-1 {1,S} From a0a2d85ca97aeef19c1652256a6df03406f7383b Mon Sep 17 00:00:00 2001 From: Kirk Badger Date: Fri, 17 Apr 2026 16:08:33 -0400 Subject: [PATCH 20/22] Using Val5, and opening RMG-Py #2929 --- .../Surface_Abstraction_Charge_Separation/groups.py | 10 +++++----- .../Surface_Abstraction_Charge_Single/groups.py | 6 ++++-- .../Surface_Dissociation_Charge_Separation/groups.py | 4 ++-- .../Surface_Dissociation_Charge_Single/groups.py | 4 ++-- 4 files changed, 13 insertions(+), 11 deletions(-) diff --git a/input/kinetics/families/Surface_Abstraction_Charge_Separation/groups.py b/input/kinetics/families/Surface_Abstraction_Charge_Separation/groups.py index 4341ba1ac4..2f700c0cc8 100644 --- a/input/kinetics/families/Surface_Abstraction_Charge_Separation/groups.py +++ b/input/kinetics/families/Surface_Abstraction_Charge_Separation/groups.py @@ -11,7 +11,7 @@ *1 *4[-]-*3[+] *1=*4 *3 ||| | ----> | | -~*2~~ + ~*5~~ ~*2~ + ~*5~~ +~*2~~ + ~*5~~ ~*2~ + ~*5~~ The rate, which should be in mol/m2/s, will be given by k * (mol/m2) * (mol/m2) @@ -31,8 +31,8 @@ ['CHANGE_BOND', '*1', -1, '*2'], ['LOSE_PAIR','*4','1'], ['GAIN_PAIR', '*3', '1'], - # ['LOSE_CHARGE','*3','1'], - # ['GAIN_CHARGE', '*4', '1'], + ['LOSE_CHARGE','*3','1'], + ['GAIN_CHARGE', '*4', '1'], ]) entry( @@ -52,7 +52,7 @@ group = """ 1 *4 R!H u0 p[1,2,3] c-1 {2,S} -2 *3 N u0 p0 c+1 {1,S} {3,[S,D]} {4,[S,D]} +2 *3 Val5 u0 p0 c+1 {1,S} {3,[S,D]} {4,[S,D]} 3 *5 Xo u0 p0 c0 {2,[S,D]} 4 R u0 px c0 {2,[S,D]} """, @@ -72,7 +72,7 @@ group = """ 1 *4 R!H u0 p[1,2,3] c-1 {2,S} {5,[S,D,T]} -2 *3 N u0 p0 c+1 {1,S} {3,[S,D]} {4,[S,D]} +2 *3 Val5 u0 p0 c+1 {1,S} {3,[S,D]} {4,[S,D]} 3 *5 Xo u0 p0 c0 {2,[S,D]} 4 R u0 px c0 {2,[S,D]} 5 Xo u0 c0 {1,[S,D,T]} diff --git a/input/kinetics/families/Surface_Abstraction_Charge_Single/groups.py b/input/kinetics/families/Surface_Abstraction_Charge_Single/groups.py index 90e5f65598..b903b27b5e 100644 --- a/input/kinetics/families/Surface_Abstraction_Charge_Single/groups.py +++ b/input/kinetics/families/Surface_Abstraction_Charge_Single/groups.py @@ -31,6 +31,8 @@ ['CHANGE_BOND', '*3', -1, '*5'], ['LOSE_PAIR','*6','1'], ['GAIN_PAIR', '*3', '1'], + ['LOSE_CHARGE','*3','1'], + ['GAIN_CHARGE', '*6', '1'], ]) entry( @@ -50,7 +52,7 @@ group = """ 1 *4 R u0 px c0 {2,S} -2 *3 N u0 p0 c+1 {1,S} {3,D} {4,S} +2 *3 Val5 u0 p0 c+1 {1,S} {3,D} {4,S} 3 *5 Xo u0 p0 c0 {2,D} 4 *6 R!H u0 p[1,2,3] c-1 {2,S} """, @@ -69,7 +71,7 @@ group = """ 1 *4 R u0 px c0 {2,S} {5,[S,D,T]} -2 *3 N u0 p0 c+1 {1,S} {3,D} {4,S} +2 *3 Val5 u0 p0 c+1 {1,S} {3,D} {4,S} 3 *5 Xo u0 p0 c0 {2,D} 4 *6 R!H u0 p[1,2,3] c-1 {2,S} 5 Xo u0 c0 {1,[S,D,T]} diff --git a/input/kinetics/families/Surface_Dissociation_Charge_Separation/groups.py b/input/kinetics/families/Surface_Dissociation_Charge_Separation/groups.py index 4e146536d0..8542339e86 100755 --- a/input/kinetics/families/Surface_Dissociation_Charge_Separation/groups.py +++ b/input/kinetics/families/Surface_Dissociation_Charge_Separation/groups.py @@ -40,7 +40,7 @@ label = "Combined", group = """ -1 *1 R!H u0 p0 c+1 {2,S} {3,[S,D]} +1 *1 Val5 u0 p0 c+1 {2,S} {3,[S,D]} 2 *2 R!H u0 p[1,2,3] c-1 {1,S} 3 *3 Xo u0 p0 c0 {1,[S,D]} """, @@ -68,7 +68,7 @@ label = "Surf", group = """ -1 *1 R!H u0 p0 c+1 {2,S} {3,[S,D]} +1 *1 Val5 u0 p0 c+1 {2,S} {3,[S,D]} 2 *2 R!H u0 p[1,2,3] c-1 {1,S} {4,[S,D,T]} 3 *3 Xo u0 p0 c0 {1,[S,D]} 4 Xo u0 c0 {2,[S,D,T]} diff --git a/input/kinetics/families/Surface_Dissociation_Charge_Single/groups.py b/input/kinetics/families/Surface_Dissociation_Charge_Single/groups.py index 5773ed66be..4b85afd713 100755 --- a/input/kinetics/families/Surface_Dissociation_Charge_Single/groups.py +++ b/input/kinetics/families/Surface_Dissociation_Charge_Single/groups.py @@ -41,7 +41,7 @@ label = "Combined", group = """ -1 *1 N u0 p0 c+1 {2,S} {3,D} {4,S} +1 *1 Val5 u0 p0 c+1 {2,S} {3,D} {4,S} 2 *2 R u0 px c0 {1,S} 3 *3 Xo u0 p0 c0 {1,D} 4 *4 R!H u0 p[1,2,3] c-1 {1,S} @@ -70,7 +70,7 @@ label = "Surf", group = """ -1 *1 N u0 p0 c+1 {2,S} {3,D} {4,S} +1 *1 Val5 u0 p0 c+1 {2,S} {3,D} {4,S} 2 *2 R u0 px c0 {1,S} {5,[S,D,T]} 3 *3 Xo u0 p0 c0 {1,D} 4 *4 R!H u0 px c-1 {1,S} From 379f6ef44bdf1e35bdfb49872649b82ce1038522 Mon Sep 17 00:00:00 2001 From: Kirk Badger Date: Wed, 29 Apr 2026 12:10:53 -0400 Subject: [PATCH 21/22] Updating drawings for reactions --- .../Surface_Abstraction_Charge_Separation.png | Bin 73375 -> 74246 bytes .../Surface_Abstraction_Charge_Single.png | Bin 74964 -> 77296 bytes ...Surface_Dissociation_Charge_Separation.png | Bin 53132 -> 54290 bytes .../Surface_Dissociation_Charge_Single.png | Bin 61907 -> 63596 bytes .../template.cdx | Bin 4897 -> 4916 bytes .../template.eps | Bin 14824 -> 15231 bytes .../template.cdx | Bin 4893 -> 4964 bytes .../template.eps | Bin 14823 -> 15230 bytes .../template.cdx | Bin 3834 -> 3846 bytes .../template.eps | Bin 11618 -> 11820 bytes .../template.cdx | Bin 4322 -> 4346 bytes .../template.eps | Bin 13120 -> 13522 bytes 12 files changed, 0 insertions(+), 0 deletions(-) diff --git a/families/images/Surface_Abstraction_Charge_Separation.png b/families/images/Surface_Abstraction_Charge_Separation.png index 6cc3eb53357c7a61d7cd50ca61f71d3389077a11..bbb457e24041c648a17e06335541907ee39191db 100755 GIT binary patch literal 74246 zcmeFZcTiJl{62aR(OponP;8L3fPfTHigZvEX(A;wX;K$y(pv~wT}41asY;C~pnw$V zp#&8~KnO@L0i^{5f)Gduq1^Wb_q)5lb?!fR=FZ%?-!rqzm~zfrKIQp5&*x3}wW}Jt 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