From f4499f03fbb9a4f38b738e40b14dbd59bb1543b0 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Thu, 28 Dec 2023 09:20:22 +0200 Subject: [PATCH] minor: PNL style --- .../primaryNitrogenLibrary/reactions.py | 239 +++++++++--------- 1 file changed, 114 insertions(+), 125 deletions(-) diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py index 425e199442..451a188a11 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py +++ b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py @@ -81,7 +81,9 @@ [Herron1991] W. Tsang, J.T. Herron, Journal of Physical and Chemical Reference Data, 1991, 20, 609, doi: 10.1063/1.555890 [Hindelang1993] M.L. Thoma, F.J. Hindelang in: R. Burn, L.Z. Dumitrescu (Ed.) Shock Waves @ Marseille II (Proceedings Marseille France), 1993, 59-64, doi: 10.1007/978-3-642-78832-1 [Howard1988] J.F. Gleason, C.J. Howard, J. Phys. Chem., 1988, 92(12), 3414-3417, doi: 10.1021/j100323a021 +[Huynh2019] T.V.-T Mai, H.T. Nguyen, L.K. Huynh, Phys. Chem. Chem. Phys., 2019, 21, 23733, doi: 10.1039/c9cp04585f [Hwang2003] D. Hwang, A. M. Mebel, J. Phys. Chem. A, 2003, 107, 2865-2875, doi: 10.1021/jp0270349 +[Kanno2020] N. Kanno, T. Kito, Int. K. Chem. Kin., 2020, 52(8), 548-555, doi: 10.1002/kin.21370 [Klemm1985] J.V. Michael, J.W. Sutherland, R.B. Klemm, Int. J. Chem. Kin., 1985, 17(3), 315-326, doi: 10.1002/kin.550170308 [Klemm1990] J.W. Sutherland, P.M. Patterson, R.B. Klemm, J. Phys. Chem., 1990, 94(6), 2471-2475, doi: 10.1021/j100369a049 [Klippenstein2000] J.A. Miller, S.J. Klippenstein, J. Phys. Chem. A, 2020, 104, 2061-2069, doi: 10.1021/jp992836y @@ -209,6 +211,7 @@ Part of the "Thermal (Zeldovich) NO" mechanism 5.4 on p. 398 T range: 1750-4200 K +Also available from Han 2008 (https://doi.org/10.1142/S021963360800399X) [DeanBozz2000] (p. 231) give A = 6.4e+12 cm^3/(mol*s); n = 0.1; Ea = 21300 cal/mol, citing [Cohen1991] But [Cohen1991] says that this rate "cannot be fixed more precisely" than an upper boundary of 4.1e+10 (p. 95, k2a) [GRI] used a fit to low and high T expressions from Atkinson et al., (1989) J. Phys. Chem. Ref. Data 18 88 and Hanson et al., Combustion Chemistry , Springer-Verlag, N.Y., p. 361 @@ -1700,7 +1703,7 @@ entry( index = 87, - label = "NNH + OH <=> H2O + N2", + label = "NNH + OH <=> N2 + H2O", degeneracy = 1, kinetics = MultiArrhenius( arrhenius = [ @@ -2990,17 +2993,17 @@ ) entry( - index = 160, - label = "NH2 + NH <=> N2H2 + H", - degeneracy = 1, - kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(4.26e+14, 'cm^6/(mol^2*s)'), n=-0.272, Ea=(-78, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K'))), - shortDesc = u"""[Klippenstein2009a]""", - longDesc = + index=160, + label="NH2 + NH <=> N2H2 + H", + degeneracy=1, + kinetics=ThirdBody( + arrheniusLow=Arrhenius(A=(4.26e+14, 'cm^6/(mol^2*s)'), n=-0.272, Ea=(-78, '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 Also available from [Hanson1990a]: kinetics = Arrhenius(A=(1.50e+15, 'cm^3/(mol*s)'), n=-0.5, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -3009,12 +3012,13 @@ ) entry( - index = 161, - label = "NH2 + NH <=> NH3 + N", - degeneracy = 1, - kinetics = Arrhenius(A=(9.58e+03, 'cm^3/(mol*s)'), n=2.46, Ea=(107, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K')), - shortDesc = u"""[Klippenstein2009a]""", - longDesc = + index=161, + label="NH2 + NH <=> NH3 + N", + degeneracy=1, + kinetics=Arrhenius(A=(9.58e+03, 'cm^3/(mol*s)'), n=2.46, Ea=(107, '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 @@ -3025,13 +3029,14 @@ ) entry( - index = 162, - label = "NH2 + NH2 <=> N2H2 + H2", - degeneracy = 1, - kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(1.74e+08, 'cm^6/(mol^2*s)'), n=1.02, Ea=(11784, 'cal/mol'), T0 = (1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K'))), - shortDesc = u"""[Klippenstein2009a]""", - longDesc = + index=162, + label="NH2 + NH2 <=> N2H2 + H2", + degeneracy=1, + kinetics=ThirdBody( + arrheniusLow=Arrhenius(A=(1.74e+08, 'cm^6/(mol^2*s)'), n=1.02, Ea=(11784, 'cal/mol'), + T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K'))), + shortDesc=u"""[Klippenstein2009a]""", + longDesc= u""" Part of the "Thermal de-NOx" mechanism Table 3, p. 10245 @@ -3041,13 +3046,14 @@ ) entry( - index = 163, - label = "NH2 + NH2 <=> H2NN(S) + H2", - degeneracy = 1, - kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(7.17e+04, 'cm^6/(mol^2*s)'), n=1.88, Ea=(8803, 'cal/mol'), T0 = (1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K'))), - shortDesc = u"""[Klippenstein2009a]""", - longDesc = + index=163, + label="NH2 + NH2 <=> H2NN(S) + H2", + degeneracy=1, + kinetics=ThirdBody( + arrheniusLow=Arrhenius(A=(7.17e+04, 'cm^6/(mol^2*s)'), n=1.88, Ea=(8803, 'cal/mol'), + T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K'))), + shortDesc=u"""[Klippenstein2009a]""", + longDesc= u""" Part of the "Thermal de-NOx" mechanism Table 3, p. 10245 @@ -3057,12 +3063,13 @@ ) entry( - index = 164, - label = "NH2 + NH2 <=> NH3 + NH", - degeneracy = 1, - kinetics = Arrhenius(A=(5.64e+00, 'cm^3/(mol*s)'), n=3.53, Ea=(552, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), - shortDesc = u"""[Klippenstein2009a]""", - longDesc = + index=164, + label="NH2 + NH2 <=> NH3 + NH", + degeneracy=1, + kinetics=Arrhenius(A=(5.64e+00, 'cm^3/(mol*s)'), n=3.53, Ea=(552, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc=u"""[Klippenstein2009a]""", + longDesc= u""" Part of the "Thermal de-NOx" mechanism Table 3, p. 10245 @@ -3907,7 +3914,6 @@ longDesc = u""" Part of the "NOx" subset -T range: 300-3300 K k4 BAC-MP4 @@ -4315,7 +4321,6 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 1.2035, dn = +|- 0.0225658, dEa = +|- 0.225133 kJ/mol Added as training reaction to H-Abstraction """, ) @@ -4333,7 +4338,6 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 1.23644, dn = +|- 0.0264761, dEa = +|- 0.200697 kJ/mol """, ) @@ -4350,7 +4354,6 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 1.23663, dn = +|- 0.0264574, dEa = +|- 0.202208 kJ/mol """, ) @@ -4367,7 +4370,6 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 2.33413, dn = +|- 0.105743, dEa = +|- 0.801565 kJ/mol Added as training reaction to 1,2_NH3_elimination """, ) @@ -4385,7 +4387,6 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 1.173, dn = +|- 0.0199062, dEa = +|- 0.150895 kJ/mol Added as training reaction to 1,2_NH3_elimination """, ) @@ -4403,7 +4404,6 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 1.02199, dn = +|- 0.00271314, dEa = +|- 0.0205664 kJ/mol """, ) @@ -4421,7 +4421,6 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 2.36471, dn = +|- 0.107367, dEa = +|- 0.813875 kJ/mol Added as training reaction to 1,2_NH3_elimination """, ) @@ -4439,7 +4438,6 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 1.61639, dn = +|- 0.0584997, dEa = +|- 0.583637 kJ/mol Added as training reaction to 1,3_NH3_elimination """, ) @@ -4474,7 +4472,6 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 1.73206, dn = +|- 0.0669199, dEa = +|- 0.667643 kJ/mol """, ) @@ -4540,7 +4537,6 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 3.06808, dn = +|- 0.139852, dEa = +|- 1.06012 kJ/mol Added as training reaction to 1,3_NH3_elimination """, ) @@ -4569,7 +4565,6 @@ Calculated by alongd (xc1097) opt, freq: B3LYP/6-311G(2d,d,p) sp: CCSD(T)-F12/cc-pVTZ -Fitted to 51 data points; dA = *|/ 2.61343, dn = +|- 0.117033, dEa = +|- 1.16761 kJ/mol """, ) @@ -4586,7 +4581,6 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 2.65741, dn = +|- 0.121925, dEa = +|- 0.924226 kJ/mol """, ) @@ -4603,7 +4597,6 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 1.24889, dn = +|- 0.0277259, dEa = +|- 0.210171 kJ/mol """, ) @@ -4620,7 +4613,6 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 1.0909, dn = +|- 0.0108533, dEa = +|- 0.0822714 kJ/mol """, ) @@ -4637,95 +4629,94 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 1.0909, dn = +|- 0.0108533, dEa = +|- 0.0822714 kJ/mol """, ) entry( - index = 257, - label = 'N2H4 <=> NH3NH', - elementary_high_p = True, - kinetics = Arrhenius(A=(1.34e+11, 's^-1'), n=0.86, Ea=(64.5, 'kcal/mol'), - T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), - shortDesc = u"""[Bozzelli2010]""", - longDesc = -u""" -Tautomerization of Hydrazine into iminoammonium -CCSD(T)//CBS-QB3 -Table 3, R2 -""", + index=257, + label='N2H4 <=> NH3NH', + elementary_high_p=True, + kinetics=Arrhenius(A=(1.34e+11, 's^-1'), n=0.86, Ea=(64.5, 'kcal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + shortDesc=u"""[Bozzelli2010]""", + longDesc= + u""" + Tautomerization of Hydrazine into iminoammonium + CCSD(T)//CBS-QB3 + Table 3, R2 + """, ) entry( - index = 258, - label = 'N2H4 <=> H2NN(S) + H2', - elementary_high_p = True, - kinetics = Arrhenius(A=(5.38e+09, 's^-1'), n=1.255, Ea=(75.3, 'kcal/mol'), - T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), - shortDesc = u"""[Bozzelli2010]""", - longDesc = -u""" -CCSD(T)//CBS-QB3 -Table 3, R3 -""", + index=258, + label='N2H4 <=> H2NN(S) + H2', + elementary_high_p=True, + kinetics=Arrhenius(A=(5.38e+09, 's^-1'), n=1.255, Ea=(75.3, 'kcal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + shortDesc=u"""[Bozzelli2010]""", + longDesc= + u""" + CCSD(T)//CBS-QB3 + Table 3, R3 + """, ) entry( - index = 259, - label = 'N2H4 <=> N2H2 + H2', - elementary_high_p = True, - kinetics = Arrhenius(A=(8.70e+12, 's^-1'), n=0, Ea=(52.9, 'kcal/mol'), - T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), - shortDesc = u"""[Bozzelli2010]""", - longDesc = -u""" -CCSD(T)//CBS-QB3 -Table 3, R3 -Employed a lower TS1 calculated at CBS-QB3. -Also, a rate constant with a higher TS1 was showed in Table 3. - kinetics = Arrhenius(A=(8.70e+12, 's^-1'), n=0.0, Ea=(92.9, 'kcal/mol'), - T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), -""", + index=259, + label='N2H4 <=> N2H2 + H2', + elementary_high_p=True, + kinetics=Arrhenius(A=(8.70e+12, 's^-1'), n=0, Ea=(52.9, 'kcal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + shortDesc=u"""[Bozzelli2010]""", + longDesc= + u""" + CCSD(T)//CBS-QB3 + Table 3, R3 + Employed a lower TS1 calculated at CBS-QB3. + Also, a rate constant with a higher TS1 was showed in Table 3. + kinetics = Arrhenius(A=(8.70e+12, 's^-1'), n=0.0, Ea=(92.9, 'kcal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + """, ) entry( - index = 260, - label = "N2H4 + NH2 <=> N2H3 + NH3", - degeneracy = 1, - kinetics = Arrhenius(A=(3.79e+01, 'cm^3/(mol*s)'), n=3.44, Ea=(-574, 'cal/mol'), T0=(1, 'K')), - shortDesc = u"""[Glarborg2023]""", - longDesc = -u""" -CCSD(T)-F12b/cc-pVTZ-F12//M062X/6-311+G(2df,2p) -R1 -""", + index=260, + label="N2H4 + NH2 <=> N2H3 + NH3", + degeneracy=1, + kinetics=Arrhenius(A=(3.79e+01, 'cm^3/(mol*s)'), n=3.44, Ea=(-574, 'cal/mol'), T0=(1, 'K')), + shortDesc=u"""[Glarborg2023]""", + longDesc= + u""" + CCSD(T)-F12b/cc-pVTZ-F12//M062X/6-311+G(2df,2p) + R1 + """, ) entry( - index = 261, - label = "N2H4 + H <=> NH3 + NH2", - degeneracy = 1, - kinetics = Arrhenius(A=(3.01e+05, 'cm^3/(mol*s)'), n=2.07, Ea=(8012, 'cal/mol'), T0=(1, 'K')), - shortDesc = u"""[Glarborg2023]""", - longDesc = -u""" -CCSD(T)-F12b/cc-pVTZ-F12//M062X/6-311+G(2df,2p) -R2b -""", + index=261, + label="N2H4 + H <=> NH3 + NH2", + degeneracy=1, + kinetics=Arrhenius(A=(3.01e+05, 'cm^3/(mol*s)'), n=2.07, Ea=(8012, 'cal/mol'), T0=(1, 'K')), + shortDesc=u"""[Glarborg2023]""", + longDesc= + u""" + CCSD(T)-F12b/cc-pVTZ-F12//M062X/6-311+G(2df,2p) + R2b + """, ) entry( - index = 262, - label = 'NH3NH <=> NH3 + NH', - elementary_high_p = True, - kinetics = Arrhenius(A=(1.10e+09, 's^-1'), n=1.64, Ea=(20.7, 'kcal/mol'), - T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), - shortDesc = u"""[Bozzelli2010]""", - longDesc = -u""" -CCSD(T)//CBS-QB3 -Table 3, R5 -""", + index=262, + label='NH3NH <=> NH3 + NH', + elementary_high_p=True, + kinetics=Arrhenius(A=(1.10e+09, 's^-1'), n=1.64, Ea=(20.7, 'kcal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + shortDesc=u"""[Bozzelli2010]""", + longDesc= + u""" + CCSD(T)//CBS-QB3 + Table 3, R5 + """, ) entry( @@ -4801,7 +4792,6 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 1.35051, dn = +|- 0.0366059, dEa = +|- 0.365208 kJ/mol """, ) @@ -4818,7 +4808,6 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 1.10125, dn = +|- 0.0117499, dEa = +|- 0.117226 kJ/mol """, ) @@ -5761,7 +5750,7 @@ entry( index=337, - label='NH + HNOH <=> N + NH2OH', + label='NH + HNOH <=> NH2OH + N', kinetics=Arrhenius(A=(2.85669e-06, 'cm^3/(mol*s)'), n=5.32063, Ea=(14.7829, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc=u"""[GrinbergDana2024]""", @@ -5774,7 +5763,7 @@ entry( index=338, - label='NH + N2H3 <=> N + N2H4', + label='N2H3 + NH <=> N2H4 + N', kinetics=Arrhenius(A=(0.000418231, 'cm^3/(mol*s)'), n=4.35534, Ea=(22.4657, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc=u"""[GrinbergDana2024]""", @@ -5787,7 +5776,7 @@ entry( index=339, - label='NH + H2NN(T) <=> N + N2H3', + label='H2NN(T) + NH <=> N2H3 + N', kinetics=Arrhenius(A=(0.015648, 'cm^3/(mol*s)'), n=4.16309, Ea=(11.1711, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc=u"""[GrinbergDana2024]""",