diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py index e52e52b29a..f57311c352 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py +++ b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py @@ -65,6 +65,7 @@ [GlarZha] (RMG's Nitrogen_Glarborg_Zhang_et_al library) Kuiwen Zhang et al. Proceedings of the Combustion Institute, 2013, 34, 617-624, doi: 10.1016/j.proci.2012.06.010 [Goldsmith2019] X. Chen, M.E. Fuller, C.F. Goldsmith, Reaction Chemistry and Engineering, 2019, 4, 323-333, doi: 10.1039/C8RE00201K [Green2014] K. Prozument, Y.V. Suleimanov, B. Buesser, J.M. Oldham, W.H. Green, A.G. Suits, R.W. Field, J. Phys. Chem. Lett. 2014, 5(21), 3641-3648, doi: 10.1021/jz501758p +[GrinbergDana2019] A. Grinberg Dana, K.B. Moore, A.W. Jasper, W.H. Green, J. Phys. Chem. A, 2019, 123(22), 4679-4692, doi: 10.1021/acs.jpca.9b02217 [GrinbergDana2024] J.M. Velasco, K. Kaplan, M. Keslin, A. Grinberg Dana, internal computations for the NH3 modeling paper [GRI] (RMG's GRI-Mech3.0-N library) GRI-Mech 3.0, http://www.me.berkeley.edu/gri_mech/ [Hanson1981] T.R. Roose, R.K. Hanson, C.H. Kruger, Symposium (International) on Combustion, 1981, 18(1), 853-862, doi: 10.1016/S0082-0784(81)80089-6 @@ -137,7 +138,7 @@ [Marshall2013] S.J. Klippenstein, L.B. Harding, P. Glarborg, Y. Gao, H. Hu, P. Marshall, J. Phys. Chem. A, 2013, 117, 9011-9022, doi: 10.1021/jp4068069 [Marshall2014] I.M. Alecu, P. Marshall, J. Phys. Chem. A, 2014, 118(48), 11405-11416, doi: 10.1021/jp509301t [Marshall2023] P. Marshal, P. Glarborg, The Journal of Physical Chemistry A, 2023, 127(11), 2601-2607, doi: 10.1021/acs.jpca.2c08921 -[Mei2019] B. Mei, X. Zhang, S. Ma, M. Cui H. Guo, Z. Cao, Y. Li, ombustion and Flame, 2019, 210, 236-246, doi: 10.1016/j.combustflame.2019.08.033 +[Mei2019] B. Mei, X. Zhang, S. Ma, M. Cui H. Guo, Z. Cao, Y. Li, Combustion and Flame, 2019, 210, 236-246, doi: 10.1016/j.combustflame.2019.08.033 [Miller1992] J.A. Miller, C.F. Melius, Simp. (Int.) Comb., 1992, 24(1), 719-726, doi: 10.1016/S0082-0784(06)80088-3 [Miller1999] P. Glarborg, A.B. Bendtsen, J.A. Miller, Int. J. Chem. Kin., 1999, 31(9), 591-602, doi: 10.1002/(SICI)1097-4601(1999)31:9<591::AID-KIN1>3.0.CO;2-E [Miller2008] L.B. Harding, S.J. Klippenstein, J.A. Miller, J. Phys. Chem. A, 2008, 112 (3), pp 522-532, doi: 10.1021/jp077526r @@ -157,7 +158,6 @@ [Staton2019] T.L. Nguyen, J.F. Staton, IJCK 2019, doi: 10.1002/kin.21255 [Troe1975] K. Glanzer, J. Troe, Berichte der Bunsengesellschaft fur physikalische Chemie, 1975, 79(5), 465-469, doi: 10.1002/bbpc.19750790514 [Troe1998] D. Fulle, H.F. Hamann, H. Hippler, J. Troe, J. Chem. Phys. 1998, 108, 5391-5397, doi: 10.1063/1.475971 -[Troe2012] J. Troe, J. Phys. Chem. A, 2012, 116(24), 6387-6393, doi: 10.1021/jp212095n [Troe2023] C.J. Cobos, P. Glarborg, P. Marshall, J. Troe, Comb. Flame 2023, 257, 112374, doi: 10.1016/j.combustflame.2022.112374 [Varandas2005] P.J.S.B. Caridade, S.P.J. Rodrigues, F. Sousa, A.J.C. Varandas, J. Phys. Chem. A ,2005, 109, 2356-2363, doi: 10.1021/jp045102g [Wagner1998] J. Deppe, G. Friedrichs, A. Ibrahim, H.-J. Romming, H.Gg. Wagner, Berichte der Bunsengesellschaft für physikalische Chemie, 1998, 1474-1485, doi: 10.1002/bbpc.199800016 @@ -1414,9 +1414,10 @@ Part of the "N2O Pathway" CCSD(T)/CBS(TQ5)//CCSD(T)/aug-cc-pVTZ+d -Also available from D&B, originally taken from: +Also available from D&B +Originally took the rate from: Johnsson, J.E., Glarborg, P., & Dam-Johansen, K. (1992). 24th Symposium (International) on Combustion, p. 917 -As reported by Dean & Bozzelli, see 2.5.3 on p. 143 +see 2.5.3 on p. 143 Measured in a flow reactor with Ar as bath gas. T range: 1000-3000 K """, @@ -1957,7 +1958,7 @@ label='N2H4 <=> NH2 + NH2', kinetics=Troe( arrheniusHigh=Arrhenius(A=(7.6e+16, 's^-1'), n=-1.0, Ea=(66770, 'cal/mol'), T0=(1000, 'K')), - arrheniusLow=Arrhenius(A=(6.1e20, 'cm^3/(mol*s)'), n=-7.3, Ea=(68540, 'cal/mol'), T0=(1000, 'K')), + arrheniusLow=Arrhenius(A=(6.1e+20, 'cm^3/(mol*s)'), n=-7.3, Ea=(68540, 'cal/mol'), T0=(1000, 'K')), alpha=0.29, T3=(1460, 'K'), T1=(21, 'K'), @@ -3815,14 +3816,13 @@ arrheniusHigh = Arrhenius(A=(2.85e+15, 'cm^3/(mol*s)'), n=-0.82, Ea=(-42, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), arrheniusLow = Arrhenius(A=(1.20e+42, 'cm^6/(mol^2*s)'), n=-8.8, Ea=(3118, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K'))), elementary_high_p = True, - shortDesc = u"""[Lin2003b]Troe2012""", + shortDesc = u"""[Lin2003b]""", longDesc = u""" Part of the "NOx" subset -k_inf_a on p. 44 -T range: 200-2000 K Also available from [Lin1998a] at the B3LYP/6-311G(d,p)//B3LYP/6-311G(d,p) level of theory, T range: 300-2000 K (k_inf_a on p. 44): kinetics = Arrhenius(A=(1.45e+13, 'cm^3/(mol*s)'), n=0, Ea=(-477, 'cal/mol'), T0=(1, 'K')), +Also available from J. Troe, J. Phys. Chem. A, 2012, 116(24), 6387-6393, doi: 10.1021/jp212095n for 220-430 K """, ) @@ -4827,7 +4827,7 @@ index = 267, label = 'NH2 + HO2 <=> HNO + H2O', kinetics = Arrhenius(A=(1.02e+12, 'cm^3/(mol*s)'), n=0.166, Ea=(-938, 'cal/mol'), - T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), shortDesc = u"""[Klippenstein2022]""", longDesc = u""" @@ -4861,8 +4861,6 @@ label='NH2 + HO2 <=> NH3 + O2', kinetics=Arrhenius(A=(2.179e+06, 'cm^3/(mol*s)'), n=2.080, Ea=(-4760, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(1700, 'K')), - - shortDesc=u"""[Sarathy2022]""", longDesc= u""" @@ -5469,7 +5467,7 @@ entry( index = 311, - label = 'N2H2 + H <=> NNH + H2', + label = 'N2H2 + H <=> NNH + H2', # add our pdep, take DnC comment there kinetics = Arrhenius(A=(4.82e+08, 'cm^3/(mol*s)'), n=1.76, Ea=(739, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""[Sarathy2020]""", longDesc = @@ -6902,7 +6900,7 @@ entry( index=411, label="NH2O + NH2 <=> HNO + NH3", - kinetics=Arrhenius(A=(9.49e12, 'cm^3/(mol*s)'), n=-0.08, Ea=(-1644, 'cal/mol'), + kinetics=Arrhenius(A=(9.49e+12, 'cm^3/(mol*s)'), n=-0.08, Ea=(-1644, 'cal/mol'), T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2000, 'K')), shortDesc=u"""[Cavallotti2023]""", longDesc = @@ -6967,28 +6965,6 @@ """, ) -entry( - index=417, - label="NO2 + NH <=> NO + HNO(T)", - kinetics=Arrhenius(A=(1e5, 'cm^3/(mol*s)'), n=0, Ea=(0, 'kcal/mol'), T0=(1, 'K')), - shortDesc=u"""est.""", - longDesc = -u""" -est. -""", -) - -entry( - index=418, - label="NH2 + O <=> HNO(T) + H", - kinetics=Arrhenius(A=(1e0, 'cm^3/(mol*s)'), n=1.5, Ea=(10000, 'J/mol'), T0=(1, 'K')), - shortDesc=u"""est.""", - longDesc = -u""" -PDep, similar to NH2 + O <=> HNO(S) + H -""", -) - entry( index=419, label='N2H4 + H <=> N2H3 + H2', @@ -7016,8 +6992,8 @@ shortDesc=u"""[Huynh2019]""", longDesc= u""" - Table S4 gives the raw data CCSD(T)/CBS//M06-2X/6-311++G(3df,2p) + Fitted Arrhenius expressions to raw data given seperately for each of the three pressures in Table S4 """, ) @@ -7066,7 +7042,7 @@ entry( index=424, label="NH2 + OH <=> NH2O + H", - kinetics=Arrhenius(A=(6.4e+07, 'cm^3/(mol*s)'), n=0, Ea=(77.1, 'kJ/mol'), T0=(1, 'K')), + kinetics=Arrhenius(A=(6.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(77.1, 'kJ/mol'), T0=(1, 'K')), shortDesc=u"""[Mousavipour2009]""", longDesc= u""" @@ -7083,8 +7059,8 @@ duplicate=True, kinetics=MultiArrhenius( arrhenius=[ - Arrhenius(A=(6.4e+07, 'cm^3/(mol*s)'), n=0, Ea=(131.1, 'kJ/mol'), T0=(1, 'K')), - Arrhenius(A=(5.0e+05, 'cm^3/(mol*s)'), n=0, Ea=(107.9, 'kJ/mol'), T0=(1, 'K')), + Arrhenius(A=(6.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(131.1, 'kJ/mol'), T0=(1, 'K')), + Arrhenius(A=(5.0e+11, 'cm^3/(mol*s)'), n=0, Ea=(107.9, 'kJ/mol'), T0=(1, 'K')), ], ), shortDesc=u"""[Mousavipour2009]""", @@ -7156,12 +7132,12 @@ kinetics=PDepArrhenius( pressures=([1, 10, 100, 760, 7600, 76000], 'torr'), arrhenius=[ - Arrhenius(A=(2.18e-18, 'cm^3/(mol*s)'), n=-8.17, Ea=(9064, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), - Arrhenius(A=(7.71e-17, 'cm^3/(mol*s)'), n=-7.79, Ea=(6576, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), - Arrhenius(A=(2.14e-12, 'cm^3/(mol*s)'), n=-6.56, Ea=(3279, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), - Arrhenius(A=(7.83e-08, 'cm^3/(mol*s)'), n=-5.29, Ea=(469, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), - Arrhenius(A=(5.70e-05, 'cm^3/(mol*s)'), n=-4.49, Ea=(-1157, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), - Arrhenius(A=(1.31e-03, 'cm^3/(mol*s)'), n=-4.11, Ea=(-1938, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(2.18e-18, 'cm^3/(mol*s)'), n=8.17, Ea=(9064, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(7.71e-17, 'cm^3/(mol*s)'), n=7.79, Ea=(6576, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(2.14e-12, 'cm^3/(mol*s)'), n=6.56, Ea=(3279, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(7.83e-08, 'cm^3/(mol*s)'), n=5.29, Ea=(469, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(5.70e-05, 'cm^3/(mol*s)'), n=4.49, Ea=(-1157, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.31e-03, 'cm^3/(mol*s)'), n=4.11, Ea=(-1938, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), ], ), elementary_high_p = True, @@ -7214,9 +7190,9 @@ entry( index=433, label="HNO + HNO <=> N2O + H2O", - kinetics=Arrhenius(A=(8.4e+8, 'cm^3/(mol*s)'), n=0.0, Ea=(13000, 'kJ/mol'), + kinetics=Arrhenius(A=(8.4e+8, 'cm^3/(mol*s)'), n=0.0, Ea=(3102, 'cal/mol'), T0=(1, 'K'), Tmin=(450, 'K'), Tmax=(520, 'K')), - shortDesc=u"""[Tsang1991]""", + shortDesc=u"""[Herron1991]""", longDesc= u""" based on experimental observations by He et al., 10.1021/j100330a028, https://www.osti.gov/biblio/5992224 @@ -7233,13 +7209,15 @@ u""" Reinterpreted rate coefficient based on the Miller and Bowman's work (https://doi.org/10.1016/0360-1285(89)90017-8) with updated energies by Klippenstein et al. [Klippenstein2009a]. +Actual rate is in their SI: +N2H2+M=NNH+H+M 3.80E+13 1.2 70100 ! PW ZXY_20190214 estimated from 1979 Miller PECS and the PES calculated by SJK2009 JPCA """, ) entry( index=435, label="NH3 + NH2 <=> N2H3 + H2", - kinetics=Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0.0, Ea=(8012, 'cal/mol'), + kinetics=Arrhenius(A=(1.3e+13, 'cm^3/(mol*s)'), n=0.0, Ea=(58.8, 'kcal/mol'), T0=(1, 'K'), Tmin=(1000, 'K'), Tmax=(2500, 'K')), shortDesc=u"""[Marshall2023]""", longDesc=