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fixup! corrections to the PNL
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alongd committed Jul 20, 2024
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74 changes: 26 additions & 48 deletions input/kinetics/libraries/primaryNitrogenLibrary/reactions.py
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[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
Expand Down Expand Up @@ -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
Expand All @@ -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
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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
""",
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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'),
Expand Down Expand Up @@ -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
""",
)

Expand Down Expand Up @@ -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"""
Expand Down Expand Up @@ -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"""
Expand Down Expand Up @@ -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 =
Expand Down Expand Up @@ -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 =
Expand Down Expand Up @@ -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',
Expand Down Expand Up @@ -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
""",
)

Expand Down Expand Up @@ -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"""
Expand All @@ -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]""",
Expand Down Expand Up @@ -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,
Expand Down Expand Up @@ -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
Expand All @@ -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=
Expand Down

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