From c9634a69fafdb225a829799893cb063f3e4d1087 Mon Sep 17 00:00:00 2001 From: jimchu10 Date: Wed, 3 May 2017 17:54:21 -0400 Subject: [PATCH 1/2] Correct the rates should be expressed in MultiArrhenius form within FFCM mechanism There are rates of total 7 reactions in FFCM should be shown in FFCM form, but the previous version has only one with that form. The rest 6 only has single Arrhenius form corresponding to the first Arrhenius in FFCM. Now they are corrected and should be able to capture both high and low temperature. --- .../kinetics/libraries/FFCM1(-)/reactions.py | 121 ++++++++++++++---- 1 file changed, 99 insertions(+), 22 deletions(-) diff --git a/input/kinetics/libraries/FFCM1(-)/reactions.py b/input/kinetics/libraries/FFCM1(-)/reactions.py index 6da1c9d47c..bd2199703c 100644 --- a/input/kinetics/libraries/FFCM1(-)/reactions.py +++ b/input/kinetics/libraries/FFCM1(-)/reactions.py @@ -79,6 +79,7 @@ ), ], ), + longDesc = u"""The multiArrhenius form is to capture both high and low temperature behavior""", ) entry( @@ -287,24 +288,46 @@ index = 19, label = "HO2 + OH <=> H2O + O2", degeneracy = 1, - kinetics = Arrhenius( - A = (7.347e+12, 'cm^3/(mol*s)'), - n = 0, - Ea = (-1093, 'cal/mol'), - T0 = (1, 'K'), + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.347e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (-1093, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.534e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (10930, 'cal/mol'), + T0 = (1, 'K'), + ), + ], ), + longDesc = u"""The multiArrhenius form is to capture both high and low temperature behavior""", ) entry( index = 20, label = "HO2 + HO2 <=> H2O2 + O2", degeneracy = 1, - kinetics = Arrhenius( - A = (1.958e+11, 'cm^3/(mol*s)'), - n = 0, - Ea = (-1409, 'cal/mol'), - T0 = (1, 'K'), + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.958e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (-1409, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.111e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (11040, 'cal/mol'), + T0 = (1, 'K'), + ), + ], ), + longDesc = u"""The multiArrhenius form is to capture both high and low temperature behavior""", ) entry( @@ -367,7 +390,23 @@ index = 25, label = "H2O2 + OH <=> H2O + HO2", degeneracy = 1, - kinetics = Arrhenius(A=(1.565e+12, 'cm^3/(mol*s)'), n=0, Ea=(318, 'cal/mol'), T0=(1, 'K')), + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.565e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (318, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.340e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (7270, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + longDesc = u"""The multiArrhenius form is to capture both high and low temperature behavior""", ) entry( @@ -402,12 +441,23 @@ index = 28, label = "CO + OH <=> H + CO2", degeneracy = 1, - kinetics = Arrhenius( - A = (61870, 'cm^3/(mol*s)'), - n = 2.053, - Ea = (-356, 'cal/mol'), - T0 = (1, 'K'), + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (61870, 'cm^3/(mol*s)'), + n = 2.053, + Ea = (-356, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.017e+12, 'cm^3/(mol*s)'), + n = 0.664, + Ea = (332, 'cal/mol'), + T0 = (1, 'K'), + ), + ], ), + longDesc = u"""The multiArrhenius form is to capture both high and low temperature behavior""", ) entry( @@ -2596,12 +2646,23 @@ index = 240, label = "C2H4 + OH <=> H + CH3CHO", degeneracy = 1, - kinetics = Arrhenius( - A = (0.0238, 'cm^3/(mol*s)'), - n = 3.91, - Ea = (1723, 'cal/mol'), - T0 = (1, 'K'), + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (0.0238, 'cm^3/(mol*s)'), + n = 3.91, + Ea = (1723, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.190e+5, 'cm^3/(mol*s)'), + n = 2.190, + Ea = (5256, 'cal/mol'), + T0 = (1, 'K'), + ), + ], ), + longDesc = u"""The multiArrhenius form is to capture both high and low temperature behavior""", ) entry( @@ -2758,7 +2819,23 @@ index = 257, label = "C2H6 + CH3 <=> C2H5 + CH4", degeneracy = 1, - kinetics = Arrhenius(A=(5.6e+10, 'cm^3/(mol*s)'), n=0, Ea=(9420, 'cal/mol'), T0=(1, 'K')), + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.6e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (9420, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.299e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (22260, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + longDesc = u"""The multiArrhenius form is to capture both high and low temperature behavior""", ) entry( From ad66ea01bb459acb5c6a99dfa049267c587a500d Mon Sep 17 00:00:00 2001 From: jimchu10 Date: Thu, 4 May 2017 10:49:45 -0400 Subject: [PATCH 2/2] Fix type of negative sign in front of n factor (-0.664) --- input/kinetics/libraries/FFCM1(-)/reactions.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/input/kinetics/libraries/FFCM1(-)/reactions.py b/input/kinetics/libraries/FFCM1(-)/reactions.py index bd2199703c..55c9daa360 100644 --- a/input/kinetics/libraries/FFCM1(-)/reactions.py +++ b/input/kinetics/libraries/FFCM1(-)/reactions.py @@ -451,7 +451,7 @@ ), Arrhenius( A = (5.017e+12, 'cm^3/(mol*s)'), - n = 0.664, + n = -0.664, Ea = (332, 'cal/mol'), T0 = (1, 'K'), ),