diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt b/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt index b3ab4b4737..440a212c5f 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt +++ b/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt @@ -236,6 +236,13 @@ NH2NO 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} +HNOO +multiplicity 3 +1 N u1 p1 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} + HNO3 1 N u0 p0 c+1 {2,D} {3,S} {4,S} 2 O u0 p2 c0 {1,D} diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py index 451a188a11..3f986dfdbe 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py +++ b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py @@ -47,8 +47,9 @@ [Bozzelli2010] R. Asatryan, J.W. Bozzelli, G. da Silva, S. Swinnen, M.T. Nguyen, J. Phys. Chem. A 2010, 114, 6235-6249, doi: 10.1021/jp101640p [Carl2002] S.A. Carl, Q. Sun, L. Vereecken, J. Peeters, J. Phys. Chem. A 2002, 106(51), 12242-12247, doi: 10.1021/jp014135i [Cavallotti2023] A. Stagni, C. Cavallotti, Proc. Comb. Inst. 2023, 39(1), 633-641, doi: 10.1016/j.proci.2022.08.024 -[Cohen1991] N. Cohen, K. R. Westberg, Journal of Physical and Chemical Reference Data, 1991, 20, 1211,; doi: 10.1063/1.555901 +[Cohen1991] N. Cohen, K. R. Westberg, Journal of Physical and Chemical Reference Data, 1991, 20, 1211, doi: 10.1063/1.555901 [Cohen1992] Cohen, N. (1992). Chemical Kinetic Data Sheets for High-Temperature Chemical Reactions, Vol. III., Aerospace Corporation Report ATR-91 (7189)-2. +[Dagaut1998] P. Dagaut, F. Lecomte, S. Chevailler, M. Cathonnet, Combat. Sci. Tech. 1998, 139, 329-363, doi: 10.1080/00102209808952093 [DeanBozz2000] (RMG's Nitrogen_Dean_and_Bozzelli library) Anthony M. Dean, Joseph W. Bozzelli, Combustion Chemistry of Nitrogen, in: Gas-Phase Combustion Chemistry, Editor: W.C. Gardiner, 2000, 125-341, doi: 10.1007/978-1-4612-1310-9_2 [DeRuyck2001] A.A. Konnov, J. De Ruyck, Comb. Flame, 2001, 125(4), 1258-1264, doi: 10.1016/S0010-2180(01)00250-4 [Dievart2020] P. Dievart, L. Catoire, J. Phys. Chem. A, 2020, 124(30), 6214-6236, doi: 10.1021/acs.jpca.0c03144 @@ -97,6 +98,7 @@ [Lin1996b] A.M. Mebel, M.C. Lin, K. Morokuma, C.F. Melius, Int. J. Chem. Kin., 1996, 28(9), 693-703, doi: 10.1002/(SICI)1097-4601(1996)28:9<693::AID-KIN8>3.0.CO;2-Q [Lin1997a] C.C. Hsu, M.C. Lin, A.M. Mebel, C.F. Melius, J. Phys. Chem. A, 1997, 101(1), 60-66, doi: 10.1021/jp962286t [Lin1997b] J.W. Boughton, S. Kristyan, M.C. Lin, Chemical Physics, 1997, 214(2-3), 219-227, doi: 10.1016/S0301-0104(96)00313-8 +[Lin1997c] A.G. Thaxton, C.-C. Hsu, M.C. Lin, Int. J. Chem. Kin., 1997, 29(4), 245-251, doi: 10.1002/(SICI)1097-4601(1997)29:4<245::AID-KIN2>3.0.CO;2-U [Lin1998a] D. Chakraborty, J. Park, M.C. Lin, Chemical Phisics, 1998, 231(1), 39-49, doi: 10.1016/S0301-0104(98)00033-0 [Lin1998b] J. Park, N.D. Giles, J. Moore, M.C. Lin, J. Phys. Chem. A, 1998, 102(49), 10099-10105, doi: 10.1021/jp983139t [Lin1998c] A.M. Mebel, M.C. Lin, C.F. Melius, J. Phys. Chem. A, 1998, 102(10), 1803-1807, doi: 10.1021/jp973449w @@ -121,6 +123,7 @@ [Lin2007b] S. Xu, M.C. Lin, J. Phys. Chem. A, 2007, 111, 6730-6740, doi: 10.1021/jp069038+ [Lin2009a] S. Xu, M.C. Lin, Proceedings of the Combustion Institute, 2009, 32, 99-106, doi: 10.1016/j.proci.2008.07.011 [Lin2009b] S-Y. Tzeng, P-H. Chen, N.S. Wang, L.C. Lee, Z.F. Xu, M.C. Lin, J. Phys. Chem. A, 2009, 113, 6314-6325, doi: 10.1021/jp901903n +[Lin2009c] S. Xu, M.C. Lin, Int. J. Chem. Kin., 2009, 41(11), 667-677, doi: 10.1002/kin.20453 [Lin2010a] S. Xu, M.C. Lin, J. Phys. Chem. A, 2010, 114, 5195-5204, doi: 10.1021/jp911048p [Lin2010b] R.S. Zhu, S.C. Xu, M.C. Lin, Chem. Phys. Letters, 2010, 488(4-6), 121-125, doi: 10.1016/j.cplett.2010.02.003 [Lin2010c] S. Xu, M.C. Lin, Int. J. Chem. Kin., 2010, 42(2), 69-78, doi: 10.1002/kin.20463 @@ -138,6 +141,7 @@ [Miller2008] L.B. Harding, S.J. Klippenstein, J.A. Miller, J. Phys. Chem. A, 2008, 112 (3), pp 522-532, doi: 10.1021/jp077526r [Miller2011] S.J. Klippenstein, L.B. Harding, P. Glarborg, J.A. Miller, Comb. Flame, 2011, 158(4), 774-789, doi: 10.1016/j.combustflame.2010.12.013 [Morley1976] C. Morley, Combustion and Flame, 1976, 27, 189-204, doi: 10.1016/0010-2180(76)90022-5 +[Mousavipour2009] S. Hosein Mousavipour, F. Pirhadi, A. HabibAgahi, J. Phys. Chem. A, 2009, 113(46), 12961-12971, doi: 10.1021/jp905197h [Page1992] M.R. Soto, M. Page, J. Chem. Phys., 1992, 97, 7287, doi: 10.1063/1.463501 [Palmer1977] H. Freund, H.B. Palmer, Int. J. Chem. Kin., 1977, 9(6), 887-905, doi: 10.1002/kin.550090605 [Perry1984] R.A. Perry, Chem. Phys. Lett., 1984, 106(3), 223-228, doi: 10.1016/0009-2614(84)80230-4 @@ -151,11 +155,14 @@ [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 [Vahedpour2018] M. Vahedpour, H. Douroudgari, S. Afshar, S. Asgharzade, Chem. Phys. 2018, 507, 51-69, doi: 10.1016/j.chemphys.2018.03.022 [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 [Wang1982] O.I. Smith, S. Tseregounis, S-N. Wang, Int. J. Chem. Kin., 1982, 14(6), 679-697, doi: 10.1002/kin.550140610 [Yamaguchi1999] Y. Yamaguchi, Y. Teng, S. Shimomura, K. Tabata, E. Suzuki, J. Phys. Chem. A, 1999, 103(41), 8272-8278, doi: 10.1021/jp990985a +[Xu2021] Y. Li, S. Javoy, R. Mevel, X. Xu, Phys. Chem. Chem. Phys., 2021, 23, 585, doi: 10.1039/d0cp05131d [Yang2012] Y. Guan, B. Yang, J. Comp. Chem., 2012, 33(23), 1870-1879, doi: 10.1002/jcc.23020 """ @@ -1447,20 +1454,6 @@ """, ) -entry( - index = 70, - label = "N2O + H <=> HNNO", - degeneracy = 1, - kinetics = Arrhenius(A=(8.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(9082, 'cal/mol'), T0=(1, 'K')), - elementary_high_p = True, - shortDesc = u"""[DeanBozz2000]""", - longDesc = -u""" -Part of the "N2O Pathway" -See [DeanBozz2000] 2.6.3, p. 158, and Table 2.6 on p. 163 -""", -) - # entry( # index = 71, # label = "N2O + H <=> NNOH", @@ -1895,7 +1888,6 @@ entry( index = 96, label = "N2H4 + NO2 <=> N2H3 + HNO2", - degeneracy = 1, kinetics = Arrhenius(A=(2.41e-02, 'cm^3/(mol*s)'), n=4.14, Ea=(7947, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), shortDesc = u"""[Lin2014a]""", longDesc = @@ -2069,19 +2061,23 @@ ) entry( - index = 105, - label = "N2H4 + NO2 <=> N2H3 + HONO", - degeneracy = 1, - kinetics = Arrhenius(A=(3.23e+00, 'cm^3/(mol*s)'), n=3.56, Ea=(763, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), - shortDesc = u"""[Lin2014b]""", - longDesc = -u""" -Part of the "N2H4 + N2O4" subset -p. 267 -calculations done at the G2M(CC2)//B3LYP/6-311þþG(3df,2p) level of theoty -Also available from [Lin2014a], calculated at the CCSD(T)/CBS//CCSD level of theoty: - kinetics = Arrhenius(A=(8.25e+01, 'cm^3/(mol*s)'), n=3.13, Ea=(8863, 'cal/mol'), T0=(1, 'K')), -""", + index=105, + label="N2H4 + NO2 <=> N2H3 + HONO", + kinetics=MultiArrhenius( + arrhenius=[ + Arrhenius(A=(8.25e+01, 'cm^3/(mol*s)'), n=3.13, Ea=(8863, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + Arrhenius(A=(3.28e-02, 'cm^3/(mol*s)'), n=4.00, Ea=(12917, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + ], + ), + shortDesc=u"""[Lin2014a]""", + longDesc= + u""" + Part of the "N2H4 + N2O4" subset + p. 78 + k3 + k5 (cis + tans HONO) + Also available from [Lin2014b]: + kinetics = Arrhenius(A=(3.23e+00, 'cm^3/(mol*s)'), n=3.56, Ea=(763, 'cal/mol'), T0=(1, 'K')) + """, ) entry( @@ -2318,18 +2314,26 @@ entry( index = 119, - label = "N2H3O <=> NH2 + HNO", - degeneracy = 1, - kinetics = Arrhenius(A=(9.12e+33, 's^-1'), n=-6.68, Ea=(35217, 'cal/mol'), T0=(1, 'K'), - Tmin=(300, 'K'), Tmax=(3000, 'K')), + label = "NH2 + HNO <=> N2H3O", + kinetics = PDepArrhenius( + pressures = ([1, 10, 100, 760, 7600, 76000], 'torr'), + arrhenius = [ + Arrhenius(A=(2.17e+32, 'cm^3/(mol*s)'), n=-8.34, Ea=(-3237, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.86e+33, 'cm^3/(mol*s)'), n=-8.33, Ea=(-3239, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(2.04e+34, 'cm^3/(mol*s)'), n=-8.34, Ea=(-3309, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.92e+35, 'cm^3/(mol*s)'), n=-8.36, Ea=(-3474, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(2.85e+36, 'cm^3/(mol*s)'), n=-8.40, Ea=(-3821, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(5.22e+37, 'cm^3/(mol*s)'), n=-8.46, Ea=(-4416, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + ], + ), elementary_high_p = True, - shortDesc = u"""[Lin2014b]""", + shortDesc = u"""[Lin2009c]""", longDesc = u""" -Part of the "N2H4 + N2O4" subset -k15, p. 284 -T range: 300-3000 K, P = 1 atm -calculations done at the CCSD(T)/6-311þG(3df,2p)//CCSD/6-311þþG(d,p) level of theoty +k2, Table II +CCSD(T)/6-311+G(3df.2p)//CCSD/6-311++G(d,p) + +Also available from [Lin2014b], k15, p. 284, T range: 300-3000 K, P = 1 atm, CCSD(T)/6-311þG(3df,2p)//CCSD/6-311þþG(d,p) """, ) @@ -2670,25 +2674,6 @@ """, ) -entry( - index = 141, - label='NH2 + HNO <=> NH3 + NO', - kinetics=Arrhenius(A=(5.9e+02, 'cm^3/(mol*s)'), n=2.950, Ea=(-3469, 'cal/mol'), T0=(1, 'K')), - shortDesc=u"""[Glarborg2021]""", - longDesc= -u"""Reaction 7, Table 2, Source: [Glarborg2021], Experimental work re-interpreted using direct measurments from -[Altinay&Macdonald2015]. New parameters obtained with the predicted rate expressions by [ShuchengXu & M.C.Lin2009] -the potential energy surface of this reaction has been computed by single-point calculations at the -CCSD(T)/6-311+G(3df,2p) level based on geometries optimized at the CCSD/6-311++G(d,p) level. -Previously taken from [Lin1996a] in reverse. -Reaction Part of the "Thermal de-NOx" mechanism - k1 on p. 7519 - T range: 300-5000 K - calculations done at the UMP2/6-311G-(d,p)//UMP2/6-311G(d,p) level of theory - Added as a training reaction to H_Abstraction -""", -) - entry( index = 142, label = 'NH2 + NO <=> NNH + OH', @@ -3148,14 +3133,15 @@ ) entry( - index = 168, - label = "NH2 + HONO <=> NH3 + NO2", - degeneracy = 1, - kinetics = Arrhenius(A=(6.4e+03, 'cm^3/(mol*s)'), n=2.340, Ea=(-3200, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), - shortDesc = u"""[Glarborg2022]""", - longDesc = + index=168, + label="NH2 + HONO <=> NH3 + NO2", + kinetics=Arrhenius(A=(6.4e+03, 'cm^3/(mol*s)'), n=2.340, Ea=(-3200, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc=u"""[Glarborg2022]""", + longDesc= u""" Part of the "Thermal de-NOx" mechanism +Also available from [Lin1997c] Glarborg slightly adjusted the rate by Lin to agree with a rate experiment Available in reverse from [Lin1996a] @@ -3552,70 +3538,55 @@ ) entry( - index = 190, - label = "HNNO2 <=> N2O + OH", - degeneracy = 1, - kinetics = Arrhenius(A=(7.43e+12, 's^-1'), n=0, Ea=(32220, 'cal/mol'), T0=(1, 'K'), - Tmin=(500, 'K'), Tmax=(2000, 'K')), - elementary_high_p = True, - shortDesc = u"""[Lin1998d]""", - longDesc = -u""" -Part of the "NOx" subset -T range: 500-2000 K -calculations done at the B3LYP/6-311D(d,p)//B3LYP/6-311D(d,p) level of theory -k1b_inf, p. 8892 -k_inf was taken. the study also reports k_200atm and k_1atm. -""", -) - -entry( - index = 191, - label = "NH + NO2 <=> HNNO2", - degeneracy = 1, - kinetics = Arrhenius(A=(1.42e+16, 'cm^3/(mol*s)'), n=-0.75, Ea=(1226, 'cal/mol'), T0=(1, 'K'), - Tmin=(500, 'K'), Tmax=(3000, 'K')), - elementary_high_p = True, - shortDesc = u"""[Lin1998d]""", - longDesc = -u""" -Part of the "NOx" subset -T range: 500-3000 K -calculations done at the B3LYP/6-311D(d,p)//B3LYP/6-311D(d,p) level of theory -k3a, p. 8893 -No stabilization at low pressures, only K3a_inf is given (k3a_low = 0) -reverse rate also available from the same study (k1a) -Added as a training reaction to Birad_R_Recombination -""", + index=190, + label="HNNO2 <=> NO2 + NH", + kinetics=Lindemann( + arrheniusHigh=Arrhenius(A=(1.00e+15, 's^-1'), n=0, Ea=(38160, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K')), + # arrheniusLow=Arrhenius(A=(6.09e+44, 'cm^3/(mol*s)'), n=-9.92, Ea=(46900, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K'))), + arrheniusLow=Arrhenius(A=(5.06e+40, 'cm^3/(mol*s)'), n=-10.92, Ea=(46900, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K'))), + elementary_high_p=True, + shortDesc=u"""[Lin1998d]""", + longDesc= + u""" + Part of the "NOx" subset + k1a,inf and k1a,1atm + arrheniusLow (k1a,1atm) was given in s^-1 units, here multiplied by P/RT where P=1bar to get to cm^3/(mol*s) units + P/RT = 12.0e+03 cm^3/(mol*K) / T + + B3LYP/6-311D(d,p)//B3LYP/6-311D(d,p) + """, ) entry( - index = 192, - label = "NH + NO2 <=> N2O + OH", - degeneracy = 1, - kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(2.08e+13, 'cm^6/(mol^2*s)'), n=-0.49, Ea=(715, 'cal/mol'), T0 = (1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K'))), - shortDesc = u"""[Lin1998d]""", - longDesc = -u""" -Part of the "NOx" subset -T range: 500-3000 K -calculations done at the B3LYP/6-311D(d,p)//B3LYP/6-311D(d,p) level of theory -k3b, p. 8893 -No production of N2O at the high pressure limit (k3b_inf = 0) -""", + index=191, + label="HNNO2 <=> N2O + OH", + kinetics=Lindemann( + arrheniusHigh=Arrhenius(A=(7.43e+12, 's^-1'), n=0, Ea=(32220, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K')), + # arrheniusLow=Arrhenius(A=(1.36e+54, 'cm^3/(mol*s)'), n=-13.16, Ea=(44241, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K'))), + arrheniusLow=Arrhenius(A=(1.13e+50, 'cm^3/(mol*s)'), n=-14.16, Ea=(44241, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K'))), + elementary_high_p=True, + shortDesc=u"""[Lin1998d]""", + longDesc= + u""" + Part of the "NOx" subset + k1b,inf and k1b,1atm + arrheniusLow (k1b,1atm) was given in s^-1 units, here multiplied by P/RT where P=1bar to get to cm^3/(mol*s) units + P/RT = 12.0e+03 cm^3/(mol*K) / T + + B3LYP/6-311D(d,p)//B3LYP/6-311D(d,p) + """, ) entry( index = 193, - label = "NH + NO2 <=> HNO + NO", + label = "NO2 + NH <=> HNO + NO", degeneracy = 1, - kinetics = Arrhenius(A=(1.25e+06, 'cm^3/(mol*s)'), n=1.96, Ea=(2345, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(1.25e+06, 'cm^3/(mol*s)'), n=1.96, Ea=(2345, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Lin1998d]""", longDesc = u""" Part of the "NOx" subset -T range: 300-3000 K calculations done at the B3LYP/6-311D(d,p)//B3LYP/6-311D(d,p) level of theory k4, p. 8894 """, @@ -3625,12 +3596,12 @@ index = 194, label = "HCO + HNO <=> CH2O + NO", degeneracy = 1, - kinetics = Arrhenius(A=(5.83e-01, 'cm^3/(mol*s)'), n=3.84, Ea=(115, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(5.83e-01, 'cm^3/(mol*s)'), n=3.84, Ea=(115, 'cal/mol'), + T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Lin2004]""", longDesc = u""" Part of the "NOx" subset -T range: 200-3000 K calculations done at the G2M//BH&HLYP/6-311G(d, p) level of theory k1, p. 211 Added as a training reaction to H_Abstraction @@ -3641,7 +3612,8 @@ index = 195, 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')), + 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]""", longDesc = u""" @@ -3656,7 +3628,8 @@ index = 196, label = "HCO + HNO <=> HNOH + CO", degeneracy = 1, - kinetics = Arrhenius(A=(1.31e+13, 'cm^3/(mol*s)'), n=-0.205, Ea=(3647, 'cal/mol'), T0=(1, 'K'), Tmin=(1000, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(1.31e+13, 'cm^3/(mol*s)'), n=-0.205, Ea=(3647, 'cal/mol'), + T0=(1, 'K'), Tmin=(1000, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Lin2004]""", longDesc = u""" @@ -3676,7 +3649,8 @@ index = 197, label = "HCO + NO <=> HNO + CO", degeneracy = 1, - kinetics = Arrhenius(A=(1.04e+08, 'cm^3/(mol*s)'), n=1.47, Ea=(-1765, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(1.04e+08, 'cm^3/(mol*s)'), n=1.47, Ea=(-1765, 'cal/mol'), + T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Lin2005c]""", longDesc = u""" @@ -3693,7 +3667,8 @@ index = 198, label = "NH3 + HNO3 <=> H2NNO2 + H2O", degeneracy = 1, - kinetics = Arrhenius(A=(8.1e-01, 'cm^3/(mol*s)'), n=3.47, Ea=(43060, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(8.1e-01, 'cm^3/(mol*s)'), n=3.47, Ea=(43060, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Lin1998e]""", longDesc = u""" @@ -3824,13 +3799,12 @@ entry( index = 206, - label = "OH + NO2 <=> HNO3", - degeneracy = 1, + label = "NO2 + OH <=> HNO3", kinetics = Lindemann( 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]""", + shortDesc = u"""[Lin2003b]Troe2012""", longDesc = u""" Part of the "NOx" subset @@ -3843,7 +3817,7 @@ entry( index = 2070, - label = "OH + NO2 <=> HOONO", + label = "NO2 + OH <=> HOONO", degeneracy = 1, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(1.03e+14, 'cm^3/(mol*s)'), n=-0.24, Ea=(-200, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), @@ -3875,6 +3849,8 @@ Also available from [Troe1975]: kinetics = Arrhenius(A=(4.5e+12, 'cm^3/(mol*s)','+|-',1e+12), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(1350, 'K'), Tmax=(1700, 'K')), + +Also available from Baulch et al., J.Phys. Chem. Ref. Data, 2005, 34: 757-1397 """, ) @@ -5378,7 +5354,8 @@ kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.275e+11, 's^-1'), n=0.819, Ea=(48065.2, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), arrheniusLow = Arrhenius(A=(3.840e+40, 'cm^3/(mol*s)'), n=-6.880, Ea=(54463.0, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), - alpha=0.842, T1=(28, 'K'), T2=(7298, 'K'), T3=(80000, 'K'), efficiencies={'[Ar]': 1.00, 'N#N': 2.00, 'CNN': 5.00}), + alpha=0.842, T1=(28, 'K'), T2=(7298, 'K'), T3=(80000, 'K'), + efficiencies={'[Ar]': 1.00, 'N#N': 2.00, 'CNN': 5.00}), shortDesc = u"""[Dievart2020]""", longDesc = u""" @@ -5808,8 +5785,9 @@ shortDesc=u"""[Miller1992]""", longDesc= u""" -k3 -BAC-MP4 + Part of the "NOx" subset + k3 + BAC-MP4 """, ) @@ -6180,6 +6158,7 @@ u""" x60 CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/Def2TZVP + ** include, JIM MILLER ESTIMATED, USED BY P. Glarborg, J.A. Miller, B. Ruscic, S.J. Klippenstein, Prog. Energy Combust. Sci. 67 (2018) 31-68. """, ) @@ -6315,7 +6294,7 @@ entry( index=379, - label='H + HONO <=> NO + H2O', + label='HONO + H <=> NO + H2O', kinetics=Arrhenius(A=(502.962, 'cm^3/(mol*s)'), n=3.30766, Ea=(41.3964, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc=u"""[GrinbergDana2024]""", @@ -6341,7 +6320,7 @@ entry( index=381, - label='HO2 + NNH <=> O2 + N2H2', + label='NNH + HO2 <=> N2H2 + O2', kinetics=Arrhenius(A=(8.30235e-06, 'cm^3/(mol*s)'), n=4.80917, Ea=(5.18822, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc=u"""[GrinbergDana2024]""", @@ -6354,7 +6333,7 @@ entry( index=382, - label='HO2 + NH2O <=> O2 + NH3O', + label='NH2O + HO2 <=> NH3O + O2', 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"""[GrinbergDana2024]""", @@ -6367,7 +6346,7 @@ entry( index=383, - label='HO2 + HNNO <=> O2 + NH2NO', + label='HNNO + HO2 <=> NH2NO + O2', kinetics=Arrhenius(A=(7.88453, 'cm^3/(mol*s)'), n=3.43698, Ea=(5.53848, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc=u"""[GrinbergDana2024]""", @@ -6380,7 +6359,7 @@ entry( index=384, - label='HNOH + O2 <=> HO2 + HNO', + label='HNOH + O2 <=> HNO + HO2', kinetics=Arrhenius(A=(0.000376483, 'cm^3/(mol*s)'), n=4.61521, Ea=(75.8714, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc=u"""[GrinbergDana2024]""", @@ -6388,6 +6367,7 @@ u""" x85 CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/Def2TZVP + ** include, JIM MILLER ESTIMATED, USED BY S.J. Klippenstein et al. """, ) @@ -7012,3 +6992,191 @@ CCSD(T)/CBS//M06-2X/6-311++G(3df,2p) """, ) + +entry( + index=428, + label='NH + O2 <=> NO2 + H', + kinetics=Arrhenius(A=(2.3e+10, 'cm^3/(mol*s)'), n=0, Ea=(2482, 'cal/mol'), T0=(1, 'K')), + shortDesc=u"""[DeanBozz2000]""", + longDesc= + u""" + """, +) + +entry( + index=429, + label="NH + O2 <=> HNOO", + degeneracy=1, + kinetics=PDepArrhenius( + pressures=([0.1, 1, 10], 'atm'), + arrhenius=[ + Arrhenius(A=(3.5e+23, 'cm^3/(mol*s)'), n=-5, Ea=(2275, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.7e+24, 'cm^3/(mol*s)'), n=-5, Ea=(2295, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.4e+25, 'cm^3/(mol*s)'), n=-5.05, Ea=(2454, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc=u"""[DeanBozz2000]""", + longDesc= + u""" + """, +) + +entry( + index=430, + label="N2O + H <=> HNNO", + kinetics=Arrhenius(A=(8.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(9082, 'cal/mol'), T0=(1, 'K')), + elementary_high_p=True, + shortDesc=u"""[DeanBozz2000]""", + longDesc= + u""" + Part of the "N2O Pathway" + See [DeanBozz2000] 2.6.3, p. 158, and Table 2.6 on p. 163 + """, +) + +entry( + index=431, + 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')), + shortDesc=u"""[Mousavipour2009]""", + longDesc= + u""" + R3 + CCSD(full)/Aug-cc-pVTZ//B3LYP/6-311++G(3df,3p) + Passes through NH2OH*, should be re-computed as PDep + This work only gives Arrhenius expressions, unclear whether for 1 bar or as high-P-limit + """, +) + +entry( + index=432, + label="NH2 + OH <=> HNOH + H", + 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, 'kJl/mol'), T0=(1, 'K')), + ], + ), + shortDesc=u"""[Mousavipour2009]""", + longDesc= + u""" + R4 & R5 (cis & trans HNOH) + CCSD(full)/Aug-cc-pVTZ//B3LYP/6-311++G(3df,3p) + Passes through NH2OH*, should be re-computed as PDep + This work only gives Arrhenius expressions, unclear whether for 1 bar or as high-P-limit + """, +) + +entry( + index=432, + label="NO2 + O <=> NO + O2", + duplicate=True, + kinetics=MultiArrhenius( + arrhenius=[ + Arrhenius(A=(2.589e+15, 'cm^3/(mol*s)'), n=-1.035, Ea=(226, 'J/mol'), T0=(1, 'K'), Tmin=(221, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(4.242e+16, 'cm^3/(mol*s)'), n=-0.861, Ea=(50917, 'kJl/mol'), T0=(1, 'K'), Tmin=(221, 'K'), Tmax=(3000, 'K')), + ], + ), + shortDesc=u"""[Xu2021]""", + longDesc= + u""" + low-T experiments and high-T W3X-L calculations + """, +) + +entry( + index=433, + label="NH2 <=> NH + H", + kinetics=ThirdBody( + arrheniusLow=Arrhenius(A=(6.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(29398, 'cal/mol'), T0=(1, 'K'), Tmin=(2200, 'K'), Tmax=(4000, 'K'))), + shortDesc=u"""[Wagner1998]""", + longDesc= + u""" + R5a + Experimental + """, +) + +entry( + index = 434, + label='NH2 + HNO <=> NH3 + NO', + duplicate=True, + kinetics=Arrhenius(A=(5.9e+02, 'cm^3/(mol*s)'), n=2.950, Ea=(-3469, 'cal/mol'), T0=(1, 'K')), + shortDesc=u"""[Glarborg2021]""", + longDesc= +u""" +Reaction 7, Table 2, Source: [Glarborg2021], Experimental work re-interpreted using direct measurments from +[Altinay&Macdonald2015]. New parameters obtained with the predicted rate expressions by [ShuchengXu & M.C.Lin2009] +the potential energy surface of this reaction has been computed by single-point calculations at the +CCSD(T)/6-311+G(3df,2p) level based on geometries optimized at the CCSD/6-311++G(d,p) level. +Previously taken from [Lin1996a] in reverse. +Reaction Part of the "Thermal de-NOx" mechanism + k1 on p. 7519 + T range: 300-5000 K + calculations done at the UMP2/6-311G-(d,p)//UMP2/6-311G(d,p) level of theory + Added as a training reaction to H_Abstraction +""", +) + +entry( + index = 435, + label='NH2 + HNO <=> NH3 + NO', + duplicate=True, + 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')), + ], + ), + elementary_high_p = True, + shortDesc = u"""[Lin2009c]""", + longDesc = +u""" +k3, Table II +CCSD(T)/6-311+G(3df.2p)//CCSD/6-311++G(d,p) +""", +) + +entry( + index = 435, + label='NH2 + HNO <=> NH2NO + H', + duplicate=True, + kinetics = PDepArrhenius( + pressures = ([1, 10, 100, 760, 7600, 76000], 'torr'), + arrhenius = [ + Arrhenius(A=(2.39e+03, 'cm^3/(mol*s)'), n=2.70, Ea=(256, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(7.29e+03, 'cm^3/(mol*s)'), n=2.56, Ea=(18, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(4.07e+04, 'cm^3/(mol*s)'), n=2.36, Ea=(-354, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(2.43e+05, 'cm^3/(mol*s)'), n=2.15, Ea=(-759, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.21e+06, 'cm^3/(mol*s)'), n=1.97, Ea=(-1166, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.95e+06, 'cm^3/(mol*s)'), n=1.92, Ea=(-1312, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + ], + ), + elementary_high_p = True, + shortDesc = u"""[Lin2009c]""", + longDesc = +u""" +k5, Table II +CCSD(T)/6-311+G(3df.2p)//CCSD/6-311++G(d,p) +""", +) + +entry( + index=436, + label="N2 <=> N + N", + kinetics=ThirdBody( + arrheniusLow=Arrhenius(A=(1.89e+18, 'cm^3/(mol*s)'), n=-0.8, Ea=(224.95, 'kcal/mol'), T0=(1, 'K')), + efficiencies={'O': 16.25, '[C+]#[O-]': 18.75, 'O=C=O': 3.75, 'C': 16.25, 'CC': 16.25}), + shortDesc=u"""[Dagaut1998]""", + longDesc= + u""" + R1 Table I + Ultimate source unclear + """, +)