From 4017afcf77759c08a362273f5c1b2d5d0223cd14 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Wed, 7 Dec 2022 09:51:01 +0200 Subject: [PATCH] Corrections for primaryH2O2 --- .../libraries/primaryH2O2/reactions.py | 200 +++++++++--------- 1 file changed, 103 insertions(+), 97 deletions(-) diff --git a/input/kinetics/libraries/primaryH2O2/reactions.py b/input/kinetics/libraries/primaryH2O2/reactions.py index d5c0925b87..d647fd7df3 100644 --- a/input/kinetics/libraries/primaryH2O2/reactions.py +++ b/input/kinetics/libraries/primaryH2O2/reactions.py @@ -13,7 +13,18 @@ entry( index = 1, - label = "H + O2 + H <=> H2 + O2", + label = "H + H <=> H2", + kinetics = ThirdBody( + arrheniusLow=Arrhenius(A=(7e+17, 'cm^6/(mol^2*s)', '*|/', 2), n=-1.0, Ea=(0, 'cal/mol'), T0=(1, 'K'), + Tmin=(77, 'K'), Tmax=(5000, 'K')), + efficiencies={'[Ar]': 0.0, '[He]': 0.0, 'N#N': 0.0, '[H]': 0.0, '[H][H]': 0.0, '[O][O]': 0.0, 'O': 14.3}), + shortDesc = u"""[Konnov2015]""", + longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 1a""", +) + +entry( + index = 2, + label = "H + H + O2 <=> H2 + O2", kinetics = Arrhenius(A=(8.80e+22, 'cm^6/(mol^2*s)', '*|/', 2), n=-1.835, Ea=(800, 'cal/mol'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Konnov2019]""", @@ -21,7 +32,48 @@ ) entry( - index = 2, + index = 3, + label = "H2 + Ar <=> H + H + Ar", + kinetics = Arrhenius(A=(5.84e+18, 'cm^3/(mol*s)'), n=-1.10, Ea=(104380, 'cal/mol'), T0 = (1, 'K')), + shortDesc = u"""Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""", +) + +entry( + index = 4, + label = "H2 + He <=> H + H + He", + kinetics = Arrhenius(A=(5.84e+18, 'cm^3/(mol*s)'), n=-1.10, Ea=(104380, 'cal/mol'), T0 = (1, 'K')), + shortDesc = u"""Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""", +) + +entry( + index = 5, + label = "H + H + H2 <=> H2 + H2", + kinetics = Arrhenius(A=(1e+17, 'cm^6/(mol^2*s)', '*|/', 2.5),n=-0.6, Ea=(0, 'cal/mol'), T0=(1, 'K'), + Tmin=(50, 'K'), Tmax=(5000, 'K')), + shortDesc = u"""[Konnov2015]""", + longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 1b""", +) + +entry( + index = 6, + label = "H + H + N2 <=> H2 + N2", + kinetics = Arrhenius(A=(5.4e+18, 'cm^6/(mol^2*s)', '*|/', 3.2), n=-1.3, Ea=(0, 'cal/mol'), T0=(1, 'K'), + Tmin=(77, 'K'), Tmax=(2000, 'K')), + shortDesc = u"""[Konnov2015]""", + longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 1c""", +) + +entry( + index = 7, + label = "H + H + H <=> H2 + H", + kinetics = Arrhenius(A=(3.2e+15, 'cm^6/(mol^2*s)', '*|/', 3.2), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(50, 'K'), + Tmax=(5000, 'K')), + shortDesc = u"""[Konnov2015]""", + longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 1d""", +) + +entry( + index = 8, label = "H + O2 + H <=> OH + OH", kinetics = Arrhenius(A=(4.00e+22, 'cm^6/(mol^2*s)', '*|/', 2), n=-1.835, Ea=(800, 'cal/mol'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -30,8 +82,23 @@ ) entry( - index = 3, - label = "H + O2 + O <=> OH + O2", + index = 9, + label = "O + H <=> OH", + kinetics = ThirdBody( + arrheniusLow=Arrhenius(A=(6.75e+18, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(2950, 'K'), + Tmax=(3700, 'K')), + efficiencies={'O': 5.0, '[H][H]': 2.5, '[C-]#[O+]': 1.9, 'O=C=O': 3.8, '[Ar]': 0.75, '[He]': 0.75, '[O][O]': 0.0}), + shortDesc = u"""[Konnov2015]""", + longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 3 + The efficiency for H2O was taken from Konnov 2015, other collider efficiencies were taken from Curran 10.1016/j.combustflame.2015.09.014 + Note that in the Curran library th efficiency for O2 was 12, her for consistency we remain with + the Konnov recommendation of collision efficiency for O2 of 5. + """, +) + +entry( + index = 10, + label = "H + O + O2 <=> OH + O2", kinetics = Arrhenius(A=(7.35e+22, 'cm^6/(mol^2*s)', '*|/', 2), n=-1.835, Ea=(800, 'cal/mol'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Konnov2019]""", @@ -39,8 +106,31 @@ ) entry( - index = 4, - label = "H + O2 + OH <=> H2O + O2", + index = 11, + label = "H2O <=> H + OH", + kinetics = ThirdBody( + arrheniusLow=Arrhenius( A=(6.06e+27, 'cm^3/(mol*s)'), n=-3.312, Ea=(120770, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(3400, 'K')), + efficiencies={'N#N': 2.0, 'O': 0.0, '[H][H]': 3.0, '[He]': 1.1, '[O][O]': 0.0, '[C-]#[O+]': 1.9, 'O=C=O': 3.8}), + shortDesc = u"""[Konnov2015]""", + longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 4a + Note that in Konnov2015 the collision efficiency for O2 was 1.5, but Konnov2019 updated the rate + for the specific collider (see reaction index 13). THerefore, an efficiency of 0 was given here for O2.""", +) + +entry( + index = 12, + label = "H2O + H2O <=> H + OH + H2O", + kinetics = Arrhenius(A=(1e+26, 'cm^3/(mol*s)'), n=-2.44, Ea=(120160, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), + Tmax=(3400, 'K')), + shortDesc = u"""[Konnov2015]""", + longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 4b + Originally from Srinivasan and Michael, Int. J. Chem. Kinetic 38 (2006)""", +) + +entry( + index = 13, + label = "H + OH + O2 <=> H2O + O2", kinetics = Arrhenius(A=(2.56e+22, 'cm^6/(mol^2*s)', '*|/', 2), n=-1.835, Ea=(800, 'cal/mol'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Konnov2019]""", @@ -48,7 +138,7 @@ ) entry( - index = 5, + index = 14, label = "H + O2 <=> HO2", kinetics = Troe( arrheniusHigh = Arrhenius(A=(4.66e+12, 'cm^3/(mol*s)', '*|/', 1.2), n=0.44, Ea=(0, 'cal/mol'), Tmin=(300, 'K'), @@ -63,7 +153,7 @@ ) entry( - index = 6, + index = 15, label = "H + O2 <=> OH + O", kinetics = Arrhenius(A=(1.04e+14, 'cm^3/(mol*s)'), n=0, Ea=(15286, 'cal/mol'), T0=(1, 'K'), Tmin=(1100, 'K'), Tmax=(3370, 'K')), @@ -73,7 +163,7 @@ ) entry( - index = 7, + index = 16, label = "OH + OH <=> H2O + O", kinetics = Arrhenius(A=(2.668e+06,'cm^3/(mol*s)', '*|/', 1.4), n=1.82, Ea=(-1647, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), @@ -82,7 +172,7 @@ ) entry( - index = 8, + index = 17, label = "OH + HO2 <=> H2O + O2", kinetics = Arrhenius(A=(2.14e+06, 'cm^3/(mol*s)', '*|/', 2), n=1.65, Ea = (2180, 'cal/mol'), Tmin=(200, 'K'), Tmax=(2500, 'K')), @@ -91,59 +181,7 @@ ) entry( - index = 9, - label = "H + H <=> H2", - kinetics = ThirdBody( - arrheniusLow=Arrhenius(A=(7e+17, 'cm^6/(mol^2*s)', '*|/', 2), n=-1.0, Ea=(0, 'cal/mol'), T0=(1, 'K'), - Tmin=(77, 'K'), Tmax=(5000, 'K')), - efficiencies={'[Ar]': 0.0, '[He]': 0.0, 'N#N': 0.0, '[H]': 0.0, '[H][H]': 0.0, 'O': 14.3}), - shortDesc = u"""[Konnov2015]""", - longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 1a""", -) - -entry( - index = 10, - label = "H2 + Ar <=> H + H + Ar", - kinetics = Arrhenius(A=(5.84e+18, 'cm^3/(mol*s)'), n=-1.10, Ea=(104380, 'cal/mol'), T0 = (1, 'K')), - shortDesc = u"""Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""", -) - -entry( - index = 11, - label = "H2 + He <=> H + H + He", - kinetics = Arrhenius(A=(5.84e+18, 'cm^3/(mol*s)'), n=-1.10, Ea=(104380, 'cal/mol'), T0 = (1, 'K')), - shortDesc = u"""Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""", -) - -entry( - index = 12, - label = "H + H + H2 <=> H2 + H2", - kinetics = Arrhenius(A=(1e+17, 'cm^6/(mol^2*s)', '*|/', 2.5),n=-0.6, Ea=(0, 'cal/mol'), T0=(1, 'K'), - Tmin=(50, 'K'), Tmax=(5000, 'K')), - shortDesc = u"""[Konnov2015]""", - longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 1b""", -) - -entry( - index = 13, - label = "H + H + N2 <=> H2 + N2", - kinetics = Arrhenius(A=(5.4e+18, 'cm^6/(mol^2*s)', '*|/', 3.2), n=-1.3, Ea=(0, 'cal/mol'), T0=(1, 'K'), - Tmin=(77, 'K'), Tmax=(2000, 'K')), - shortDesc = u"""[Konnov2015]""", - longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 1c""", -) - -entry( - index = 14, - label = "H + H + H <=> H2 + H", - kinetics = Arrhenius(A=(3.2e+15, 'cm^6/(mol^2*s)', '*|/', 3.2), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(50, 'K'), - Tmax=(5000, 'K')), - shortDesc = u"""[Konnov2015]""", - longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 1d""", -) - -entry( - index = 15, + index = 18, label = "O + O <=> O2", kinetics = ThirdBody( arrheniusLow=Arrhenius(A=(1e+17, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), @@ -155,51 +193,19 @@ ) entry( - index = 16, + index = 19, label = "O + O + Ar <=> O2 + Ar", kinetics = Arrhenius(A=(1.886e+13, 'cm^6/(mol^2*s)'), n=0, Ea=(-1788, 'cal/mol'), T0 = (1, 'K')), shortDesc = u"""Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""", ) entry( - index = 17, + index = 20, label = "O + O + He <=> O2 + He", kinetics = Arrhenius(A=(1.886e+13, 'cm^6/(mol^2*s)'), n=0, Ea=(-1788, 'cal/mol'), T0 = (1, 'K')), shortDesc = u"""Tsang and Hampson J. Phys. Chem. Ref. Data, 15:1087 (1986)""", ) -entry( - index = 18, - label = "O + H <=> OH", - kinetics = ThirdBody( - arrheniusLow=Arrhenius(A=(6.75e+18, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(2950, 'K'), - Tmax=(3700, 'K')), - efficiencies={'O': 5.0, '[H][H]': 2.5, 'O': 12, '[C-]#[O+]': 1.9, 'O=C=O': 3.8, '[Ar]': 0.75, '[He]': 0.75}), - shortDesc = u"""[Konnov2015]""", - longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 3""", -) - -entry( - index = 19, - label = "H2O <=> H + OH", - kinetics = ThirdBody( - arrheniusLow=Arrhenius( A=(6.06e+27, 'cm^3/(mol*s)'), n=-3.312, Ea=(120770, 'cal/mol'), T0=(1, 'K'), - Tmin=(300, 'K'), Tmax=(3400, 'K')), - efficiencies={'N#N': 2.0, 'O': 0.0, '[H][H]': 3.0, '[He]': 1.1, '[O][O]': 1.5, '[C-]#[O+]': 1.9, 'O=C=O': 3.8}), - shortDesc = u"""[Konnov2015]""", - longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 4a""", -) - -entry( - index = 20, - label = "H2O + H2O <=> H + OH + H2O", - kinetics = Arrhenius(A=(1e+26, 'cm^3/(mol*s)'), n=-2.44, Ea=(120160, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), - Tmax=(3400, 'K')), - shortDesc = u"""[Konnov2015]""", - longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 4b - Originally from Srinivasan and Michael, Int. J. Chem. Kinetic 38 (2006)""", -) - entry( index = 21, label = "H2O + O <=> H + HO2",