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Commit 1900856

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kblondalChrisBNEU
authored andcommitted
Switch to regular Arrhenius fits for rules.py to keep n=0.0
1 parent b594e5e commit 1900856

3 files changed

Lines changed: 12 additions & 12 deletions

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  • input/kinetics/families

input/kinetics/families/Surface_Bidentate_Dissociation/rules.py

Lines changed: 4 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -9,10 +9,10 @@
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index = 1,
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label = "Combined",
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kinetics = SurfaceArrheniusBEP(
12-
A = (2.655E06, '1/s'),
13-
n = 1.675,
14-
alpha = 0.821,
15-
E0 = (34.36, 'kcal/mol'),
12+
A = (1.187E12, '1/s'),
13+
n = 0.0,
14+
alpha = 0.842,
15+
E0 = (34.82, 'kcal/mol'),
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Tmin = (200, 'K'),
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Tmax = (3000, 'K'),
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),

input/kinetics/families/Surface_Dissociation/rules.py

Lines changed: 4 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -37,10 +37,10 @@
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index = 2,
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label = "C-H_Bidentate;VacantSite",
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kinetics = SurfaceArrheniusBEP(
40-
A = (4.163e15, 'm^2/(mol*s)'),
41-
n = 0.279,
42-
alpha = 0.911,
43-
E0 = (16.44, 'kcal/mol'),
40+
A = (7.250e16, 'm^2/(mol*s)'),
41+
n = 0.0,
42+
alpha = 0.961,
43+
E0 = (22.37, 'kcal/mol'),
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Tmin = (200, 'K'),
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Tmax = (3000, 'K'),
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),

input/kinetics/families/Surface_Dissociation_to_Bidentate/rules.py

Lines changed: 4 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -10,10 +10,10 @@
1010
index = 1,
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label = "Combined;VacantSite1;VacantSite2",
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kinetics = SurfaceArrheniusBEP(
13-
A = (2.528E19, 'm^4/(mol^2*s)'),
14-
n = 0.698,
15-
alpha = 0.075,
16-
E0 = (11.12, 'kcal/mol'),
13+
A = (5.726E21, 'm^4/(mol^2*s)'),
14+
n = 0.0,
15+
alpha = 0.0824,
16+
E0 = (12.11, 'kcal/mol'),
1717
Tmin = (200, 'K'),
1818
Tmax = (3000, 'K'),
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),

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