diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py index 0b1ecffc43..fcc503de81 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py +++ b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py @@ -1652,23 +1652,6 @@ """, ) -entry( - index = 83, - label = "N + NH <=> N + N + H", - degeneracy = 1, - kinetics = Arrhenius(A=(7.75e+14, 'cm^3/(mol*s)'), n=-0.20, Ea=(54159, 'cal/mol'), T0=(1, 'K')), - shortDesc = u"""[Varandas2005]""", - longDesc = -u""" -Part of the "NNH Pathway" -reaction 1 in [Varandas2005] -Fits to a total of 972 MRCI energies (based on the aug-cc-pVQZ basis set of Dunning27), scaled by the DMBE-SEC -method to account for excitations higher than singles and doubles and the incompleteness of the one-electron basis set. -The fragmentation channel (N + NH <=> N + N + H) opens up at ~3000 K, and even at very high T (25000 K) its rate is -an order of magnitude lower than N + NH <=> N2 + H. Although probably insignificant, it is brought here for completeness. -""", -) - entry( index = 84, label = "NH2 + OH <=> NH(S) + H2O", @@ -1838,13 +1821,15 @@ ) entry( - index = 93, - label = "NH <=> N + H", - degeneracy = 1, - kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(2.65e+14, 'cm^3/(mol*s)'), n=0, Ea=(75500, 'cal/mol'), T0 = (1, 'K'), Tmin=(3140, 'K'), Tmax=(3320, 'K'))), - shortDesc = u"""[Hanson1989]""", - longDesc = + index=93, + label="NH <=> N + H", + degeneracy=1, + kinetics=ThirdBody( + arrheniusLow=Arrhenius(A=(2.65e+14, 'cm^3/(mol*s)'), n=0, Ea=(75500, 'cal/mol'), + T0=(1, 'K'), Tmin=(3140, 'K'), Tmax=(3320, 'K')), + efficiencies={'[N]': 0}), + shortDesc=u"""[Hanson1989]""", + longDesc= u""" Part of the "NHx" subset T range: 3140-3320 K @@ -1854,6 +1839,23 @@ """, ) +entry( + index=83, + label="N + NH <=> N + N + H", + degeneracy=1, + kinetics=Arrhenius(A=(7.75e+14, 'cm^3/(mol*s)'), n=-0.20, Ea=(54159, 'cal/mol'), T0=(1, 'K')), + shortDesc=u"""[Varandas2005]""", + longDesc= +u""" +Part of the "NNH Pathway" +reaction 1 in [Varandas2005] +Fits to a total of 972 MRCI energies (based on the aug-cc-pVQZ basis set of Dunning27), scaled by the DMBE-SEC +method to account for excitations higher than singles and doubles and the incompleteness of the one-electron basis set. +The fragmentation channel (N + NH <=> N + N + H) opens up at ~3000 K, and even at very high T (25000 K) its rate is +an order of magnitude lower than N + NH <=> N2 + H. Although probably insignificant, it is brought here for completeness. +""", +) + entry( index = 94, label = "N2H4 + NO <=> N2H3 + HNO", @@ -4888,8 +4890,14 @@ entry( index = 274, label = 'NH2 + HO2 <=> NH3 + O2', - kinetics = Arrhenius (A=(6.04e+18, 'cm^3/(mol*s)'), n=-1.91, Ea=(608, 'cal/mol'), - T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + kinetics=MultiArrhenius( + arrhenius=[ + Arrhenius(A=(6.04e+18, 'cm^3/(mol*s)'), n=-1.91, Ea=(306, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(5.91e7, 'cm^3/(mol*s)'), n=1.59, Ea=(1373, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + ], + ), shortDesc = u"""[Klippenstein2022]""", longDesc = u"""