From 4d1cf2c4810280a97d32b6331a69e4a2b4e52b6a Mon Sep 17 00:00:00 2001 From: Richard West Date: Mon, 9 Sep 2019 11:37:40 -0400 Subject: [PATCH] Replace an over-estimated rate rule in R_Recombination 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) --- .../families/R_Recombination/rules.py | 26 ++++++++++++------- 1 file changed, 17 insertions(+), 9 deletions(-) diff --git a/input/kinetics/families/R_Recombination/rules.py b/input/kinetics/families/R_Recombination/rules.py index 45719ddecf..92191d66ab 100644 --- a/input/kinetics/families/R_Recombination/rules.py +++ b/input/kinetics/families/R_Recombination/rules.py @@ -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) """, )