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Replace an over-estimated rate rule in R_Recombination #355

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Replace an over-estimated rate rule in R_Recombination #355

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26 changes: 17 additions & 9 deletions input/kinetics/families/R_Recombination/rules.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1731,15 +1731,23 @@
entry(
index = 115,
label = "Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_Ext-2C-R_Ext-3R!H-R",
kinetics = ArrheniusBM(A=(1.55409e+91,'m^3/(mol*s)'), n=-24.7026, w0=(216000,'J/mol'), E0=(21600,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_Ext-2C-R_Ext-3R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_Ext-2C-R_Ext-3R!H-R
Total Standard Deviation in ln(k): 11.5401827615"""),
rank = 11,
shortDesc = u"""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_Ext-2C-R_Ext-3R!H-R
Total Standard Deviation in ln(k): 11.5401827615""",
longDesc =
u"""
BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_Ext-2C-R_Ext-3R!H-R
Total Standard Deviation in ln(k): 11.5401827615
kinetics = Arrhenius(
A = (1.00000e+7,"m^3/(mol*s)"),
n = (0.00000,""),
Ea = (0,"J/mol"),
T0 = (1,"K"),
),
rank = 11,
shortDesc = u"""Approximately the collision limit""",
longDesc =
u"""
To address issue https://github.com/ReactionMechanismGenerator/RMG-database/issues/353
in which it is suggested this rule was auto-generated using poor thermochemistry,
and ended up much too fast, we have replaced it with the previous value for this reaction,
https://rmg.mit.edu/database/kinetics/families/R_Recombination/training/40/
Apparently taken from entry: C9H7_19 + H_15 <=> indene_25
from kinetics library: kislovB
This is pretty much the collision limit. (10^13 cm3/mol/s)
""",
)

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