diff --git a/input/kinetics/libraries/JetSurF2.0/reactions.py b/input/kinetics/libraries/JetSurF2.0/reactions.py index 518f85432b..45c2b8eb68 100644 --- a/input/kinetics/libraries/JetSurF2.0/reactions.py +++ b/input/kinetics/libraries/JetSurF2.0/reactions.py @@ -585,12 +585,12 @@ label = "CH2 + O <=> HCO + H", degeneracy = 1, duplicate = True, - kinetics = MultiArrhenius( - arrhenius = [ - Arrhenius(A=(8e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), - Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), - ], - ), + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""GRI"""), + longDesc = +""" +Originally from reaction library: Unclassified +GRI +""", ) entry( @@ -617,13 +617,12 @@ index = 51, label = "CH2 + H2 <=> H + CH3", degeneracy = 1, - duplicate = True, - kinetics = MultiArrhenius( - arrhenius = [ - Arrhenius(A=(500000, 'cm^3/(mol*s)'), n=2, Ea=(7230, 'cal/mol'), T0=(1, 'K')), - Arrhenius(A=(7e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), - ], - ), + kinetics = Arrhenius(A=(500000,'cm^3/(mol*s)'), n=2, Ea=(7230,'cal/mol'), T0=(1,'K'), comment="""GRI"""), + longDesc = +""" +Originally from reaction library: Unclassified +GRI +""", ) entry( @@ -937,13 +936,12 @@ index = 81, label = "CH3 + OH <=> CH2 + H2O", degeneracy = 1, - duplicate = True, - kinetics = MultiArrhenius( - arrhenius = [ - Arrhenius(A=(5.6e+07, 'cm^3/(mol*s)'), n=1.6, Ea=(5420, 'cal/mol'), T0=(1, 'K')), - Arrhenius(A=(2.501e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), - ], - ), + kinetics = Arrhenius(A=(5.6e+07,'cm^3/(mol*s)'), n=1.6, Ea=(5420,'cal/mol'), T0=(1,'K'), comment="""GRI"""), + longDesc = +""" +Originally from reaction library: Unclassified +GRI +""", ) entry( @@ -1018,13 +1016,12 @@ index = 91, label = "CH3 + CH2 <=> C2H4 + H", degeneracy = 1, - duplicate = True, - kinetics = MultiArrhenius( - arrhenius = [ - Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), - Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(-570, 'cal/mol'), T0=(1, 'K')), - ], - ), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""GRI"""), + longDesc = +""" +Originally from reaction library: Unclassified +GRI +""", ) entry( @@ -1256,13 +1253,12 @@ index = 115, label = "CH4 + CH2 <=> CH3 + CH3", degeneracy = 1, - duplicate = True, - kinetics = MultiArrhenius( - arrhenius = [ - Arrhenius(A=(2.46e+06, 'cm^3/(mol*s)'), n=2, Ea=(8270, 'cal/mol'), T0=(1, 'K')), - Arrhenius(A=(1.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(-570, 'cal/mol'), T0=(1, 'K')), - ], - ), + kinetics = Arrhenius(A=(2.46e+06,'cm^3/(mol*s)'), n=2, Ea=(8270,'cal/mol'), T0=(1,'K'), comment="""GRI"""), + longDesc = +""" +Originally from reaction library: Unclassified +GRI +""", ) entry( @@ -2507,12 +2503,12 @@ label = "C2H4 + CH2 <=> aC3H5 + H", degeneracy = 1, duplicate = True, - kinetics = MultiArrhenius( - arrhenius = [ - Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(6000, 'cal/mol'), T0=(1, 'K')), - Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), - ], - ), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K'), comment="""Estimated"""), + longDesc = +""" +Originally from reaction library: Unclassified +Estimated +""", ) entry( @@ -22102,3 +22098,74 @@ kinetics = Arrhenius(A=(4.5e+15, 'cm^3/(mol*s)'), n=0, Ea=(25000, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""The chemkin file reaction is C2H + O2 => CH* + CO2""", ) +entry( + index = 2137, + label = "CH3 + OH <=> CH2* + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.501e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""GRI"""), + longDesc = +""" +Originally from reaction library: Unclassified +GRI +""", +) + +entry( + index = 2138, + label = "CH2* + H2 <=> CH3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""GRI"""), + longDesc = +""" +Originally from reaction library: Unclassified +GRI +""", +) + +entry( + index = 2139, + label = "CH3 + CH2* <=> C2H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(-570,'cal/mol'), T0=(1,'K'), comment="""GRI"""), + longDesc = +""" +Originally from reaction library: Unclassified +GRI +""", +) + +entry( + index = 2140, + label = "C2H4 + CH2* <=> aC3H5 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Estimated"""), + longDesc = +""" +Originally from reaction library: Unclassified +Estimated +""", +) + +entry( + index = 2141, + label = "CH4 + CH2* <=> CH3 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(-570,'cal/mol'), T0=(1,'K'), comment="""GRI"""), + longDesc = +""" +Originally from reaction library: Unclassified +GRI +""", +) + +entry( + index = 2142, + label = "CH2* + O <=> HCO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""GRI"""), + longDesc = +""" +Originally from reaction library: Unclassified +GRI +""", +) \ No newline at end of file