diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt b/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt index 4e87baa838..b3ab4b4737 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt +++ b/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt @@ -138,13 +138,20 @@ multiplicity 2 1 N u1 p1 c0 {2,D} 2 O u0 p2 c0 {1,D} -H2NO +NH2O multiplicity 2 1 N u0 p1 c0 {2,S} {3,S} {4,S} 2 O u1 p2 c0 {1,S} 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} +NHOH +multiplicity 2 +1 N u1 p1 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + H2NOH 1 N u0 p1 c0 {2,S} {3,S} {4,S} 2 O u0 p2 c0 {1,S} {5,S} diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py index fbd0b109d7..cc4b8bcb5f 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py +++ b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py @@ -84,6 +84,7 @@ [Klippenstein2009a] S.J. Klippenstein, L.B. Harding, B. Ruscic, R. Sivaramakrishnan, N.K. Srinivasan, M.-C. Su, J.V. Michael, J. Phys. Chem. A, 2009, 113(38), 10241-10259, doi: 10.1021/jp905454k [Klippenstein2009b] S.J. Klippenstein, L.B. Harding, Proc. Comb. Inst., 2009, 32, 149-155, doi: 10.1016/j.proci.2008.06.135 [Klippenstein2022] S.J. Klippenstein, P. Glarborg, Combustion and Flame, 2022, 236, 111787, doi: 10.1016/j.combustflame.2021.111787 +[Klippenstein2023] S.J. Klippenstein, C.R. Mulvihill, P. Glarborg, J. Phys. Chem. A, 2023, doi: 10.1021/acs.jpca.3c05181 [Lin1990] C-Y. Lin, H-T. Wang, M.C. Lin, C.F. Melius, Int. J. Chem. Kin., 1990, 22(5), 455-482, doi: 10.1002/kin.550220504 [Lin1993] Y. He, C.H. Wu, M.C. Lin, C.F. Melius, in: R. Burn, L.Z. Dumitrescu (Ed.) Shock Waves @ Marseille II (Proceedings Marseille France), 1993, 89-94, doi: 10.1007/978-3-642-78832-1 [Lin1996a] A.M. Mebel, E.W.G. Diau, M.C. Lin, K.Morokuma, J. Phys. Chem., 1996, 100, 7517-7525, doi: 10.1021/jp953644f @@ -2750,7 +2751,7 @@ entry( index = 145, - label="NH2 + O2 <=> H2NO + O", + label="NH2 + O2 <=> NH2O + O", degeneracy=1, kinetics=Arrhenius(A=(2.6e+11, 'cm^3/(mol*s)'), n=0.4872, Ea=(29050, 'cal/mol'), T0=(1, 'K')), shortDesc=u"""[Miller2011]""", @@ -2852,7 +2853,7 @@ entry( index = 151, - label = "NH2OH + OH <=> H2NO + H2O", + label = "NH2OH + OH <=> NH2O + H2O", degeneracy = 1, kinetics = Arrhenius(A=(1.53e+05, 'cm^3/(mol*s)'), n=2.28, Ea=(-1296, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), shortDesc = u"""[Klippenstein2009a]""", @@ -2884,7 +2885,7 @@ entry( index = 153, - label = "NH2OH + NH2 <=> H2NO + NH3", + label = "NH2OH + NH2 <=> NH2O + NH3", degeneracy = 1, kinetics = Arrhenius(A=(9.45e+00, 'cm^3/(mol*s)'), n=3.42, Ea=(-1013, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), shortDesc = u"""[Klippenstein2009a]""", @@ -2916,7 +2917,7 @@ entry( index = 155, - label = "NH2OH + NH <=> H2NO + NH2", + label = "NH2OH + NH <=> NH2O + NH2", degeneracy = 1, kinetics = Arrhenius(A=(1.46e-03, 'cm^3/(mol*s)'), n=4.60, Ea=(2424, 'cal/mol'), T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2500, 'K')), shortDesc = u"""[Klippenstein2009a]""", @@ -2947,22 +2948,6 @@ """, ) -entry( - index = 157, - label = "NH + OH <=> HNO + H", - degeneracy = 1, - kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(3.25e+14, 'cm^6/(mol^2*s)'), n=-0.376, Ea=(-46, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K'))), - shortDesc = u"""[Klippenstein2009a]""", - longDesc = -u""" -Part of the "Thermal de-NOx" mechanism -Table 3, p. 10245 -T range: 200-2500 K -calculated at the (CCSD(T) and CAS+1+2+QC level -""", -) - entry( index = 158, label = "NH + NH <=> N2H2", @@ -3203,7 +3188,7 @@ entry( index = 171, - label = "HNO3 + NH2 <=> H2NO + HONO", + label = "HNO3 + NH2 <=> NH2O + HONO", degeneracy = 1, kinetics = PDepArrhenius( pressures = ([1, 10, 100, 760, 7600, 76000], 'torr'), @@ -3252,7 +3237,7 @@ entry( index = 173, - label = 'NH2 + NO2 <=> H2NO + NO', + label = 'NH2 + NO2 <=> NH2O + NO', kinetics = Arrhenius(A=(8.6e+11, 'cm^3/(mol*s)'), n=0.11, Ea=(-1186, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""[Glarborg2018]""", @@ -3480,23 +3465,6 @@ """, ) -entry( - index = 186, - label = "HNO + H <=> NO + H2", - degeneracy = 1, - kinetics = Arrhenius(A=(4.46e+11, 'cm^3/(mol*s)'), n=0.720, Ea=(655, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), - shortDesc = u"""[Page1992]""", - longDesc = -u""" -Part of the "NOx" subset -T range: 200-3000 K -calculations done at the CASSCF//(CASSCF and CISD) levels of theory -Also available (in reverse direction) from Tando and Asaba 1976, as reported by [Herron1991] in T range: 2020-3250 K: - kinetics = Arrhenius(A=(1.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(56500, 'cal/mol'), T0=(1, 'K')), -Added as a training reaction to H_Abstraction -""", -) - entry( index = 187, label = "HONO + H <=> OH + HNO", @@ -3657,7 +3625,7 @@ entry( index = 198, - label = "HCO + HNO <=> H2NO + CO", + label = "HCO + HNO <=> NH2O + CO", degeneracy = 1, kinetics = Arrhenius(A=(4.90e+01, 'cm^3/(mol*s)'), n=3.27, Ea=(1755, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Lin2004]""", @@ -4815,7 +4783,7 @@ entry( index = 271, - label = 'H2NO + O2 <=> HNO(T) + HO2', + label = 'NH2O + O2 <=> HNO(T) + HO2', duplicate = True, kinetics = Arrhenius(A=(4.429e+03, 'cm^3/(mol*s)'), n=2.578, Ea=(29877, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), @@ -4847,7 +4815,7 @@ entry( index = 273, - label = 'NH2 + HO2 <=> H2NO + OH', + label = 'NH2 + HO2 <=> NH2O + OH', kinetics = Arrhenius(A=(2.19e+09, 'cm^3/(mol*s)'), n=0.791, Ea=(-2838, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), shortDesc = u"""[Klippenstein2022]""", @@ -5510,7 +5478,7 @@ entry( index=320, - label='H2NO + OH <=> HNO + H2O', + label='NH2O + OH <=> HNO + H2O', kinetics=Arrhenius(A=(2.14e+15, 'cm^3/(mol*s)'), n=-0.751, Ea=(-922, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), shortDesc=u"""[Klippenstein2022]""", longDesc= @@ -5526,7 +5494,7 @@ entry( index=321, - label='H2NO + OH <=> NH2OOH', + label='NH2O + OH <=> NH2OOH', kinetics=PDepArrhenius( pressures=([0.1, 1, 10, 100, 300], 'bar'), arrhenius=[ @@ -5559,23 +5527,9 @@ """, ) -entry( - index=323, - label='HNO + H <=> H2NO', - kinetics=Lindemann( - arrheniusHigh=Arrhenius(A=(5.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(3250, 'cal/mol'), T0=(1, 'K')), - arrheniusLow=Arrhenius(A=(1.5e+19, 'cm^6/(mol^2*s)'), n=-1.632, Ea=(0.0, 'cal/mol'), T0=(1, 'K'))), - shortDesc=u"""[Glarborg2022]""", - longDesc= -u""" -arrheniusHigh is based on a 1993 calculation from https://doi.org/10.1063/1.465700 -arrheniusLow is based on [DeanBozz2000] -""", -) - entry( index=324, - label='H2NO + NH2 <=> NH3 + HNO', + label='NH2O + NH2 <=> NH3 + HNO', kinetics=Arrhenius(A=(1.8e+06, 'cm^3/(mol*s)'), n=1.94, Ea=(-580, 'cal/mol'), T0=(1, 'K'), Tmin=(298, 'K'), Tmax=(373, 'K')), shortDesc=u"""[DeanBozz2000]""", longDesc= @@ -5586,7 +5540,7 @@ entry( index=325, - label='H2NO + NO2 <=> HNO + HONO', + label='NH2O + NO2 <=> HNO + HONO', kinetics=Arrhenius(A=(8.0e+11, 'cm^3/(mol*s)'), n=0.0, Ea=(6000, 'cal/mol'), T0=(1, 'K')), shortDesc=u"""[Glarborg2022]""", longDesc= @@ -5690,7 +5644,7 @@ entry( index=333, - label='N + NH2OH <=> NH + H2NO', + label='N + NH2OH <=> NH + NH2O', kinetics=Arrhenius(A=(4.47106e-05, 'cm^3/(mol*s)'), n=5.05219, Ea=(28.4545, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc=u"""[GrinbergDana2023]""", @@ -5768,7 +5722,7 @@ entry( index=339, - label='N + NH3O <=> NH + H2NO', + label='N + NH3O <=> NH + NH2O', kinetics=Arrhenius(A=(93489,'cm^3/(mol*s)'), n=2.70273, Ea=(6.99122,'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc=u"""[GrinbergDana2023]""", @@ -5843,7 +5797,7 @@ entry( index=344, - label='H2NO + NH <=> HNO + NH2', + label='NH2O + NH <=> HNO + NH2', kinetics=Arrhenius(A=(4251.49, 'cm^3/(mol*s)'), n=2.55939, Ea=(3.73373, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc=u"""[GrinbergDana2023]""", @@ -6022,7 +5976,7 @@ entry( index=357, - label='NH2OH + N2H3 <=> H2NO + N2H4', + label='NH2OH + N2H3 <=> NH2O + N2H4', kinetics=Arrhenius(A=(0.284206, 'cm^3/(mol*s)'), n=3.40875, Ea=(35.7095, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc=u"""[GrinbergDana2023]""", @@ -6035,7 +5989,7 @@ entry( index=358, - label='H2NN(T) + NH2OH <=> H2NO + N2H3', + label='H2NN(T) + NH2OH <=> NH2O + N2H3', kinetics=Arrhenius(A=(0.0436834, 'cm^3/(mol*s)'), n=3.62578, Ea=(0.357605, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc=u"""[GrinbergDana2023]""", @@ -6087,7 +6041,7 @@ entry( index=362, - label='HNO + H2NO <=> NO + NH2OH', + label='HNO + NH2O <=> NO + NH2OH', kinetics=Arrhenius(A=(2.05244, 'cm^3/(mol*s)'), n=3.41689, Ea=(-3.88395, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc=u"""[GrinbergDana2023]""", @@ -6113,7 +6067,7 @@ entry( index=364, - label='HNO + H2NO <=> NO + NH3O', + label='HNO + NH2O <=> NO + NH3O', kinetics=Arrhenius(A=(0.000260618, 'cm^3/(mol*s)'), n=4.2297, Ea=(29.7365, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc=u"""[GrinbergDana2023]""", @@ -6152,7 +6106,7 @@ entry( index=367, - label='H2NO + NO <=> HNO + HNO', + label='NH2O + NO <=> HNO + HNO', kinetics=Arrhenius(A=(0.0176994, 'cm^3/(mol*s)'), n=4.03806, Ea=(84.6598, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc=u"""[GrinbergDana2023]""", @@ -6191,7 +6145,7 @@ entry( index=370, - label='NO2 + NH3O <=> HNO2 + H2NO', + label='NO2 + NH3O <=> HNO2 + NH2O', kinetics=Arrhenius(A=(159.337, 'cm^3/(mol*s)'), n=3.29524, Ea=(19.5154, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc=u"""[GrinbergDana2023]""", @@ -6256,7 +6210,7 @@ entry( index=375, - label='HNO2 + H2NO <=> NO2 + NH2OH', + label='HNO2 + NH2O <=> NO2 + NH2OH', kinetics=Arrhenius(A=(4.95354e-05, 'cm^3/(mol*s)'), n=4.886, Ea=(5.21725, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc=u"""[GrinbergDana2023]""", @@ -6308,7 +6262,7 @@ entry( index=379, - label='NO2 + NH2OH <=> HONO + H2NO', + label='NO2 + NH2OH <=> HONO + NH2O', kinetics=Arrhenius(A=(1.28207e-07, 'cm^3/(mol*s)'), n=5.41152, Ea=(23.5494, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc=u"""[GrinbergDana2023]""", @@ -6334,7 +6288,7 @@ entry( index=381, - label='HO2 + H2NO <=> O2 + NH3O', + label='HO2 + NH2O <=> O2 + NH3O', kinetics=Arrhenius(A=(1.61201e-05, 'cm^3/(mol*s)'), n=4.51311, Ea=(8.62701, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc=u"""[GrinbergDana2023]""", @@ -6373,7 +6327,7 @@ entry( index=384, - label='HO2 + HNO <=> O2 + H2NO', + label='HO2 + HNO <=> O2 + NH2O', kinetics=Arrhenius(A=(0.00447159, 'cm^3/(mol*s)'), n=3.94392, Ea=(18.1401, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc=u"""[GrinbergDana2023]""", @@ -6408,7 +6362,7 @@ entry( index=386, - label='H2NO + N2H2 <=> NNH + NH2OH', + label='NH2O + N2H2 <=> NNH + NH2OH', kinetics=Arrhenius(A=(0.000204599, 'cm^3/(mol*s)'), n=4.61138, Ea=(11.4773, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc=u"""[GrinbergDana2023]""", @@ -6434,7 +6388,7 @@ entry( index=388, - label='NNH + NH3O <=> H2NO + N2H2', + label='NNH + NH3O <=> NH2O + N2H2', kinetics=Arrhenius(A=(0.0137156,'cm^3/(mol*s)'), n=4.37867, Ea=(35.6236,'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc=u"""[GrinbergDana2023]""", @@ -6473,7 +6427,7 @@ entry( index=391, - label='H2NO + NH3O <=> H2NO + NH2OH', + label='NH2O + NH3O <=> NH2O + NH2OH', kinetics=Arrhenius(A=(0.93416, 'cm^3/(mol*s)'), n=3.47676, Ea=(-7.87813, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc=u"""[GrinbergDana2023]""", @@ -6486,7 +6440,7 @@ entry( index=392, - label='HNOH + NH3O <=> H2NO + NH2OH', + label='HNOH + NH3O <=> NH2O + NH2OH', kinetics=Arrhenius(A=(9.10472, 'cm^3/(mol*s)'), n=3.66473, Ea=(-5.31092, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc=u"""[GrinbergDana2023]""", @@ -6499,7 +6453,7 @@ entry( index=393, - label='HNNO + NH2OH <=> H2NO + NH2NO', + label='HNNO + NH2OH <=> NH2O + NH2NO', kinetics=Arrhenius(A=(1.91127e-12, 'cm^3/(mol*s)'), n=6.6384, Ea=(24.1922, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc=u"""[GrinbergDana2023]""", @@ -6525,7 +6479,7 @@ entry( index=395, - label='N2H3O + HNO <=> NH2NO + H2NO', + label='N2H3O + HNO <=> NH2NO + NH2O', kinetics=Arrhenius(A=(1.94018e-06, 'cm^3/(mol*s)'), n=5.14382, Ea=(5.70077, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc=u"""[GrinbergDana2023]""", @@ -6578,7 +6532,7 @@ entry( index=399, - label='HNO2 + H2NO <=> HONO + HNOH', + label='HNO2 + NH2O <=> HONO + HNOH', kinetics=Arrhenius(A=(0.855685,'cm^3/(mol*s)'), n=3.38223, Ea=(-8.58211,'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc=u"""[GrinbergDana2023]""", @@ -6603,3 +6557,225 @@ Also available experimentally from [Hanson1990b], R2, p. 860, shock tube. """, ) + +# 401 pladceholder + +entry( + index=402, + label='NH2 + O <=> HNO + H', + kinetics=Arrhenius(A=(2.78e+13, 'cm^3/(mol*s)'), n=-0.065, Ea=(-188, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc=u"""[Klippenstein2023]""", + longDesc= +u""" +ANL1 +Table 5 +""", +) + +entry( + index=403, + label='NH2 + O <=> NH + OH', + kinetics=Arrhenius(A=(3.09e+3, 'cm^3/(mol*s)'), n=2.84, Ea=(-2780, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc=u"""[Klippenstein2023]""", + longDesc= +u""" +ANL1 +Table 5 +""", +) + +entry( + index=404, + label='NH2 + O <=> NO + H2', + kinetics=Arrhenius(A=(2.38e+12, 'cm^3/(mol*s)'), n=0.112, Ea=(-347, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc=u"""[Klippenstein2023]""", + longDesc= +u""" +ANL1 +Table 5 +""", +) + +entry( + index=405, + label="NH + OH <=> HNO + H", + kinetics=Arrhenius(A=(1.51e+14, 'cm^3/(mol*s)'), n=-0.314, Ea=(-308, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc=u"""[Klippenstein2023]""", + longDesc= +u""" +ANL1 +Part of the "Thermal de-NOx" mechanism +Table 5 + +Also available from Klippenstein2009a +Table 3, p. 10245 +""", +) + +entry( + index=406, + label='NH + OH <=> NO + H2', + kinetics=Arrhenius(A=(3.43e+13, 'cm^3/(mol*s)'), n=-0.303, Ea=(-336, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc=u"""[Klippenstein2023]""", + longDesc= +u""" +ANL1 +Table 5 +""", +) + +entry( + index=407, + label="NH + OH <=> H2O + N", + kinetics=Arrhenius(A=(2.61e+7, 'cm^3/(mol*s)'), n=1.66, Ea=(-945, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc=u"""[Klippenstein2023]""", + longDesc = +u""" +Part of the "Thermal de-NOx" mechanism +ANL1 +Table 5 + +Also available from Klippenstein2009a: +Table 3, p. 10245 +T range: 200-2500 K +calculated at the (CCSD(T) and CAS+1+2+QC level +""", +) + +entry( + index=408, + label="HNO + H <=> NO + H2", + kinetics=Arrhenius(A=(1.66e+10, 'cm^3/(mol*s)'), n=1.18, Ea=(-446, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc=u"""[Klippenstein2023]""", + longDesc = +u""" +Part of the "NOx" subset +ANL1 +Table 5 + +Also available from Page1992: +calculations done at the CASSCF//(CASSCF and CISD) levels of theory +Also available (in reverse direction) from Tando and Asaba 1976, as reported by [Herron1991] in T range: 2020-3250 K: + kinetics = Arrhenius(A=(1.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(56500, 'cal/mol'), T0=(1, 'K')), +""", +) + +entry( + index=409, + label="HNO + H <=> NHOH", + kinetics=PDepArrhenius( + pressures=([0.01, 0.1, 1, 10, 100], 'bar'), + arrhenius=[ + Arrhenius(A=(7.01e+18, 'cm^3/(mol*s)'), n=-3.18, Ea=(2600, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(7.09e+22, 'cm^3/(mol*s)'), n=-3.95, Ea=(2487, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(4.89e+24, 'cm^3/(mol*s)'), n=-4.14, Ea=(3141, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(3.57e+24, 'cm^3/(mol*s)'), n=-3.79, Ea=(3702, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(1.03e+24, 'cm^3/(mol*s)'), n=-3.36, Ea=(4710, 'cal/mol'), T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2500, 'K')), + ], + ), + shortDesc=u"""[Klippenstein2023]""", + longDesc = +u""" +Part of the "NOx" subset +ANL1 +Table 5 +""", +) + +entry( + index=410, + label='HNO + H <=> NH2O', + kinetics=PDepArrhenius( + pressures=([0.01, 0.1, 1, 10, 100], 'bar'), + arrhenius=[ + Arrhenius(A=(5.67e+23, 'cm^3/(mol*s)'), n=-4.59, Ea=(5690, 'cal/mol'), T0=(1, 'K'), Tmin=(600, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(5.69e+25, 'cm^3/(mol*s)'), n=-4.80, Ea=(4233, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(2.68e+27, 'cm^3/(mol*s)'), n=-4.94, Ea=(4849, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(2.55e+27, 'cm^3/(mol*s)'), n=-4.63, Ea=(5539, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(4.84e+25, 'cm^3/(mol*s)'), n=-3.87, Ea=(5867, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + ], + ), + shortDesc=u"""[Klippenstein2023]""", + longDesc= +u""" +ANL1 +Table 5 + +Also available from Glarborg2022: +arrheniusHigh is based on a 1993 calculation from https://doi.org/10.1063/1.465700 +arrheniusLow is based on [DeanBozz2000] +""", +) + +entry( + index=411, + label="NHOH <=> NO + H2", + kinetics=PDepArrhenius( + pressures=([0.01, 0.1, 1, 10, 100], 'bar'), + arrhenius=[ + Arrhenius(A=(8.49e+25, 's^-1'), n=-4.99, Ea=(53140, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(4.21e+27, 's^-1'), n=-5.20, Ea=(55170, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(1.47e+28, 's^-1'), n=-5.12, Ea=(56560, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(3.29e+27, 's^-1'), n=-4.69, Ea=(57520, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(5.76e+24, 's^-1'), n=-3.95, Ea=(58190, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + ], + ), + shortDesc=u"""[Klippenstein2023]""", + longDesc = +u""" +Part of the "NOx" subset +ANL1 +Table 5 +""", +) + +entry( + index=412, + label="NHOH <=> NH2O", + kinetics=PDepArrhenius( + pressures=([0.01, 0.1, 1, 10, 100], 'bar'), + arrhenius=[ + Arrhenius(A=(2.30e+25, 's^-1'), n=-5.13, Ea=(39080, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(3.47e+26, 's^-1'), n=-5.15, Ea=(41210, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(3.45e+27, 's^-1'), n=-5.13, Ea=(43280, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(7.74e+27, 's^-1'), n=-4.93, Ea=(45060, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(3.39e+26, 's^-1'), n=-4.26, Ea=(45960, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + ], + ), + shortDesc=u"""[Klippenstein2023]""", + longDesc = +u""" +Part of the "NOx" subset +ANL1 +Table 5 +""", +) + +entry( + index=413, + label="NHOH <=> NO + H2", + kinetics=PDepArrhenius( + pressures=([0.01, 0.1, 1, 10, 100], 'bar'), + arrhenius=[ + Arrhenius(A=(1.57e+27, 's^-1'), n=-5.28, Ea=(61560, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(1.79e+28, 's^-1'), n=-5.32, Ea=(63290, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(1.42e+28, 's^-1'), n=-5.05, Ea=(64350, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(4.66e+26, 's^-1'), n=-4.39, Ea=(64830, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(1.65e+23, 's^-1'), n=-3.18, Ea=(64220, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + ], + ), + shortDesc=u"""[Klippenstein2023]""", + longDesc = +u""" +Part of the "NOx" subset +ANL1 +Table 5 +""", +)