From 3ca7fb7d953a48231d8f8c15f0d31fada2e4de22 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Thu, 19 Jun 2025 15:38:43 +0300 Subject: [PATCH] Removed H2 + O2 + O2 form primaryH2O2 This reaction is excluded (numbered with an "X") from Konnov 2015. It was added to this library like other selected excluded reactions since RMG may filter it if it is indeed insignificant. A re-examination of the original paper shows that Konnov does not recommend using this reaction at all. Also, it does not make sense in the direction it is written, it could potentially be a legitimate irreversible reaction in the `HO2 + HO2` direction, but other literature sources cited by Konnov 2025 suggest that H2 is not observed from self recombination of HO2. --- input/kinetics/libraries/primaryH2O2/reactions.py | 15 +++------------ 1 file changed, 3 insertions(+), 12 deletions(-) diff --git a/input/kinetics/libraries/primaryH2O2/reactions.py b/input/kinetics/libraries/primaryH2O2/reactions.py index 76a55629ec..8cccb38ef1 100644 --- a/input/kinetics/libraries/primaryH2O2/reactions.py +++ b/input/kinetics/libraries/primaryH2O2/reactions.py @@ -469,15 +469,6 @@ entry( index=46, - label="H2 + O2 + O2 => HO2 + HO2", - reversible = False, - kinetics=Arrhenius(A=(2e+17, 'cm^6/(mol^2*s)'), n=0, Ea=(25830, 'cal/mol'), T0=(1, 'K')), - shortDesc=u"""[Konnov2015]""", - longDesc=u"""Table 2, Reaction X3""", -) - -entry( - index=47, label="O + OH <=> HO2", kinetics=ThirdBody( arrheniusLow=Arrhenius(A=(1e+15, 'cm^6/(mol^2*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K'))), @@ -486,7 +477,7 @@ ) entry( - index=48, + index=47, label="HO2 + H <=> H2O2", kinetics=ThirdBody( arrheniusLow=Arrhenius(A=(6.0E+14, 'cm^6/(mol^2*s)'), n=1.25, Ea=(-270, 'cal/mol'), T0=(1, 'K'))), @@ -502,7 +493,7 @@ ) entry( - index=49, + index=48, label="H2O2 + O <=> H2O + O2", kinetics=Arrhenius(A=(8.43E+11, 'cm^3/(mol*s)'), n=0.00, Ea=(3.970E+03, 'cal/mol'), T0=(1, 'K')), shortDesc=u"""[Baulch2005]""", @@ -510,7 +501,7 @@ ) entry( - index=50, + index=49, label="HO2 + HO2 <=> O2 + OH + OH", kinetics=Arrhenius(A=(6.41E17, 'cm^3/(mol*s)'), n=-1.54, Ea=(16971, 'cal/mol'), Tmin=(400, 'K'), Tmax=(2000, 'K')), shortDesc=u"""[Klippenstein2022]""",