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Fixes to units for some training reactions and depositories #220

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Merged
merged 2 commits into from
Oct 26, 2017
Merged

Fixes to units for some training reactions and depositories #220

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bd0c7e4
Fixes to units for some training reactions and depositories
nyee Oct 25, 2017
a018708
Changed some more unit errors and removed a rule.
nyee Oct 25, 2017
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4 changes: 2 additions & 2 deletions input/kinetics/families/H_Abstraction/NIST/reactions.py
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Original file line number Diff line number Diff line change
Expand Up @@ -38348,7 +38348,7 @@
label = "C6H12 + HO2 <=> H2O2 + C6H11",
degeneracy = 12,
kinetics = Arrhenius(
A = (0.0103, 'm^3/(mol*s)', '+|-', 0.00047),
A = (2.04e+07, 'm^3/(mol*s)', '*|/', 2.95),
n = 0,
Ea = (74.3, 'kJ/mol', '+|-', 4.9),
T0 = (1, 'K'),
Expand Down Expand Up @@ -38386,7 +38386,7 @@
label = "C6H12 + HO2 <=> H2O2 + C6H11",
degeneracy = 12,
kinetics = Arrhenius(
A = (0.112, 'm^3/(mol*s)'),
A = (1.58e+11, 'm^3/(mol*s)'),
n = 2.5,
Ea = (59.199, 'kJ/mol'),
T0 = (1, 'K'),
Expand Down
28 changes: 14 additions & 14 deletions input/kinetics/families/H_Abstraction/rules.py
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Original file line number Diff line number Diff line change
Expand Up @@ -6065,20 +6065,20 @@
shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
)

entry(
index = 2007,
label = "C/H3/Cs;InChI=1S/NO3/c2-1(3)4",
kinetics = ArrheniusEP(
A = (2.03e-12, 'cm^3/(mol*s)'),
n = 0,
alpha = 0,
E0 = (8.31, 'kcal/mol'),
Tmin = (300, 'K'),
Tmax = (2000, 'K'),
),
rank = 1,
shortDesc = u"""Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""",
)
# entry(
# index = 2007,
# label = "C/H3/Cs;InChI=1S/NO3/c2-1(3)4",
# kinetics = ArrheniusEP(
# A = (2.03e-12, 'cm^3/(mol*s)'),
# n = 0,
# alpha = 0,
# E0 = (8.31, 'kcal/mol'),
# Tmin = (300, 'K'),
# Tmax = (2000, 'K'),
# ),
# rank = 1,
# shortDesc = u"""Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""",
# )

entry(
index = 2008,
Expand Down
22 changes: 11 additions & 11 deletions input/kinetics/families/H_Abstraction/training/reactions.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1951,7 +1951,7 @@
label = "CH4b + SH <=> CH3_p1 + H2S",
degeneracy = 1,
kinetics = Arrhenius(
A = (7.78e-22, 'cm^3/(mol*s)'),
A = (4.69e+02, 'cm^3/(mol*s)'),
n = 3.02,
Ea = (66.3, 'kJ/mol'),
T0 = (1, 'K'),
Expand All @@ -1971,7 +1971,7 @@
label = "C2H6 + SH <=> C2H5b + H2S",
degeneracy = 1,
kinetics = Arrhenius(
A = (4.37e-22, 'cm^3/(mol*s)'),
A = (2.63e+02, 'cm^3/(mol*s)'),
n = 3.41,
Ea = (42.2, 'kJ/mol'),
T0 = (1, 'K'),
Expand All @@ -1991,7 +1991,7 @@
label = "C3H8 + SH <=> CH2CH2CH3 + H2S",
degeneracy = 1,
kinetics = Arrhenius(
A = (8.51e-22, 'cm^3/(mol*s)'),
A = (5.12e+02, 'cm^3/(mol*s)'),
n = 3.39,
Ea = (43.2, 'kJ/mol'),
T0 = (1, 'K'),
Expand All @@ -2011,7 +2011,7 @@
label = "C3H8 + SH <=> CH3CHCH3 + H2S",
degeneracy = 1,
kinetics = Arrhenius(
A = (5.25e-18, 'cm^3/(mol*s)'),
A = (3.16e+06, 'cm^3/(mol*s)'),
n = 1.79,
Ea = (34.6, 'kJ/mol'),
T0 = (1, 'K'),
Expand All @@ -2031,7 +2031,7 @@
label = "C4H10 + SH <=> CH3CHCH2CH3 + H2S",
degeneracy = 1,
kinetics = Arrhenius(
A = (3.26e-20, 'cm^3/(mol*s)'),
A = (1.94e+04, 'cm^3/(mol*s)'),
n = 2.53,
Ea = (31.3, 'kJ/mol'),
T0 = (1, 'K'),
Expand All @@ -2051,7 +2051,7 @@
label = "C2H4 + SH <=> CHCH2 + H2S",
degeneracy = 1,
kinetics = Arrhenius(
A = (2.96e-25, 'cm^3/(mol*s)'),
A = (1.78e-01, 'cm^3/(mol*s)'),
n = 3.31,
Ea = (81.3, 'kJ/mol'),
T0 = (1, 'K'),
Expand All @@ -2071,7 +2071,7 @@
label = "C3H6 + SH <=> CH2CHCH2 + H2S",
degeneracy = 1,
kinetics = Arrhenius(
A = (2.00e-24, 'cm^3/(mol*s)'),
A = (1.20e+00, 'cm^3/(mol*s)'),
n = 3.79,
Ea = (9.9, 'kJ/mol'),
T0 = (1, 'K'),
Expand All @@ -2091,7 +2091,7 @@
label = "C4H8-4 + SH <=> CH2CHCHCH3 + H2S",
degeneracy = 1,
kinetics = Arrhenius(
A = (2.19e-23, 'cm^3/(mol*s)'),
A = (1.32e+01, 'cm^3/(mol*s)'),
n = 3.40,
Ea = (0.4, 'kJ/mol'),
T0 = (1, 'K'),
Expand All @@ -2111,7 +2111,7 @@
label = "C4H8-6 + SH <=> CH2CCH2CH3 + H2S",
degeneracy = 1,
kinetics = Arrhenius(
A = (2.69e-22, 'cm^3/(mol*s)'),
A = (1.62e+02, 'cm^3/(mol*s)'),
n = 3.32,
Ea = (36.5, 'kJ/mol'),
T0 = (1, 'K'),
Expand All @@ -2131,7 +2131,7 @@
label = "C3H4-1 + SH <=> CH2CCH + H2S",
degeneracy = 1,
kinetics = Arrhenius(
A = (2.51e-22, 'cm^3/(mol*s)'),
A = (1.51e+02, 'cm^3/(mol*s)'),
n = 3.37,
Ea = (30.2, 'kJ/mol'),
T0 = (1, 'K'),
Expand All @@ -2151,7 +2151,7 @@
label = "C4H6 + SH <=> CHCCHCH3 + H2S",
degeneracy = 1,
kinetics = Arrhenius(
A = (1.10e-22, 'cm^3/(mol*s)'),
A = (6.62e+01, 'cm^3/(mol*s)'),
n = 3.32,
Ea = (8.01, 'kJ/mol'),
T0 = (1, 'K'),
Expand Down