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ammonia-CO-H2-Alzueta-2023.yaml
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description: |-
A variation of the 2023 model of NH3 and H2 chemistry published by Alzueta and
coworkers, with the original version denoted below as "baseline". [1] In the modified
version, "linear-Burke", six complex-forming reactions have been modified according to
the linear Burke rate implementation of the reduced-pressure linear mixture rule
(LMR-R). These are: H2O (+M), HO2 (+M), H2O2 (+M), NH3 (+M), N2H4 (+M), and HNO (+M).
Ab initio third-body efficiencies were obtained at discrete temperatures from Jasper
[2] and then fitted to an Arrhenius parameterization to facilitate the temperature
dependence of these parameters. Further description of the methodology used to adapt
this mechanism is available in Singal et al. [3]
References:
[1] M. U. Alzueta, I. Salas, H. Hashemi, P. Glarborg, CO-assisted NH3 oxidation,
Combust. Flame 257 (2023) 112438.
[2] A. W. Jasper, Predicting third-body collision efficiencies for water and other
polyatomic baths. Faraday Discuss. 238 (2022) 68-86.
[3] P. J. Singal, J. Lee, L. Lei, R. L. Speth, M. P. Burke, Implementation of New
Mixture Rules Has a Substantial Impact on Combustion Predictions for H2 and NH3,
Proc. Combust. Inst. 40 (2024).
units: {length: cm, time: s, quantity: mol, activation-energy: cal/mol}
phases:
- name: baseline
thermo: ideal-gas
elements: [O, H, C, N, He, Ar]
species: [NH3, NO2, NO, N2O, H2, O2, O3, H, O, OH, HO2, H2O, H2O2, CO,
CO2, HOCO, CH2O, HCO, NH2, NH, N, NNH, N2H4, N2H3, tHNNH, cHNNH, H2NN,
NH2OH, H2NO, HNOH, HNO, HON, HONO, HNO2, NO3, HONO2, H2NCO, HNCO, NCO,
AR, HE, N2]
reactions: [common-reactions, baseline-pdep-reactions]
kinetics: gas
transport: mixture-averaged
state: {T: 300.0, P: 1 atm}
- name: linear-Burke
thermo: ideal-gas
elements: [O, H, C, N, He, Ar]
species: [NH3, NO2, NO, N2O, H2, O2, O3, H, O, OH, HO2, H2O, H2O2, CO,
CO2, HOCO, CH2O, HCO, NH2, NH, N, NNH, N2H4, N2H3, tHNNH, cHNNH, H2NN,
NH2OH, H2NO, HNOH, HNO, HON, HONO, HNO2, NO3, HONO2, H2NCO, HNCO, NCO,
AR, HE, N2]
reactions: [common-reactions, linear-Burke-reactions]
kinetics: gas
transport: mixture-averaged
state: {T: 300.0, P: 1 atm}
species:
- name: NH3
composition: {H: 3, N: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 4000.0]
data:
- [4.14027871, -3.58489142e-03, 1.89475904e-05, -1.9883397e-08, 7.15267961e-12,
-6685.45158, -0.0166754883]
- [2.36074311, 6.31850146e-03, -2.28966806e-06, 4.11767411e-10, -2.90836787e-14,
-6415.96473, 8.02154329]
note: |-
ATcT3E
in Marshall and Glarborg, Proc. Combust. Inst. 35 (2015) 153-160
NH3 <g> ATcT ver. 1.122, DHf298 = -45.554 ?? 0.030 kJ/mol - fit JAN17
transport:
model: gas
geometry: nonlinear
well-depth: 481.0
diameter: 2.92
dipole: 1.47
rotational-relaxation: 10.0
- name: NO2
composition: {N: 1, O: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [3.78712696, -4.29576834e-04, 1.37383818e-05, -1.7426414e-08, 6.71249644e-12,
2895.00124, 6.96592162]
- [4.90482285, 2.14474498e-03, -8.12654059e-07, 1.55511957e-10, -1.04113963e-14,
2289.58979, -0.233567018]
note: |-
ATcT3E
ONO <g> ATcT ver. 1.122, DHf298 = 34.049 ?? 0.065 kJ/mol - fit JAN17
transport:
model: gas
geometry: nonlinear
well-depth: 333.59
diameter: 3.852
dipole: 0.4
rotational-relaxation: 1.0
note: CJP
- name: NO
composition: {N: 1, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [4.0851799, -3.64693188e-03, 8.49607612e-06, -6.62405734e-09, 1.77647373e-12,
9840.61267, 2.83578236]
- [3.25487317, 1.19869941e-03, -4.330285e-07, 7.02943336e-11, -4.09788575e-15,
9906.99836, 6.4039514]
note: |-
ATcT3E
NO <g> ATcT ver. 1.122, DHf298 = 91.121 ?? 0.065 kJ/mol - fit JAN17
transport:
model: gas
geometry: linear
well-depth: 139.32
diameter: 3.339
dipole: 0.2
polarizability: 1.76
rotational-relaxation: 4.0
note: CJP
- name: N2O
composition: {N: 2, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [2.1394229, 0.0121800874, -1.59189415e-05, 1.20920039e-08, -3.85125915e-12,
8870.08622, 11.2477534]
- [4.80641382, 2.65307443e-03, -9.70797397e-07, 1.6259015e-10, -9.96738154e-15,
8197.98219, -2.10607801]
note: |-
ATcT3E
NNO <g> ATcT ver. 1.122, DHf298 = 82.569 ?? 0.097 kJ/mol - fit JAN17
transport:
model: gas
geometry: linear
well-depth: 232.4
diameter: 3.828
rotational-relaxation: 1.0
note: '*'
- name: H2
composition: {H: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [2.37694204, 7.73916922e-03, -1.88735073e-05, 1.95517114e-08, -7.17095663e-12,
-921.173081, 0.547184736]
- [2.90207649, 8.68992581e-04, -1.6586443e-07, 1.90851899e-11, -9.31121789e-16,
-797.948726, -0.84559132]
note: |-
ATcT3E
H2 <g> ATcT ver. 1.122, DHf298 = 0.000 ?? 0.000 kJ/mol - fit JAN17
transport:
model: gas
geometry: linear
well-depth: 38.0
diameter: 2.92
polarizability: 0.79
rotational-relaxation: 280.0
- name: O2
composition: {O: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [3.78498258, -3.02002233e-03, 9.92029171e-06, -9.77840434e-09, 3.28877702e-12,
-1064.13589, 3.64780709]
- [3.65980488, 6.59877372e-04, -1.44158172e-07, 2.14656037e-11, -1.36503784e-15,
-1216.03048, 3.42074148]
note: |-
ATcT3E
O2 <g> ATcT ver. 1.122, DHf298 = 0.000 ?? 0.000 kJ/mol - fit JAN17
transport:
model: gas
geometry: linear
well-depth: 107.4
diameter: 3.458
polarizability: 1.6
rotational-relaxation: 3.8
- name: O3
composition: {O: 3}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [3.31673393, 2.68546939e-03, 1.2241166e-05, -2.07427723e-08, 9.22985344e-12,
1.58667815e+04, 8.66105917]
- [10.1625308, -7.7689699e-03, 5.47843588e-06, -1.22951829e-09, 8.79720138e-14,
1.34525105e+04, -29.0111737]
note: |-
ATcT3E
OOO <g> ATcT ver. 1.122, DHf298 = 141.733 ?? 0.039 kJ/mol - fit JAN17
transport:
model: gas
geometry: nonlinear
well-depth: 180.0
diameter: 4.1
rotational-relaxation: 2.0
- name: H
composition: {H: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [2.49975925, 6.73824499e-07, 1.11807261e-09, -3.70192126e-12, 2.14233822e-15,
2.54737665e+04, -0.445574009]
- [2.49985211, 2.34582548e-07, -1.16171641e-10, 2.25708298e-14, -1.52992005e-18,
2.54738024e+04, -0.445864645]
note: |-
ATcT3E
H <g> ATcT ver. 1.122, DHf298 = 217.998 ?? 0.000 kJ/mol - fit JAN17
transport:
model: gas
geometry: atom
well-depth: 145.0
diameter: 2.05
- name: O
composition: {O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [3.15906526, -3.21509999e-03, 6.49255543e-06, -5.98755115e-09, 2.06876117e-12,
2.91298453e+04, 2.09078344]
- [2.55160087, -3.83085457e-05, 8.43197478e-10, 4.01267136e-12, -4.17476574e-16,
2.92287628e+04, 4.87617014]
note: |-
ATcT3E
O <g> ATcT ver. 1.122, DHf298 = 249.229 ?? 0.002 kJ/mol - fit JAN17
transport:
model: gas
geometry: atom
well-depth: 80.0
diameter: 2.75
- name: OH
composition: {H: 1, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [3.97585165, -2.28555291e-03, 4.33442882e-06, -3.5992664e-09, 1.2670693e-12,
3393.41137, -0.0355397262]
- [2.84581721, 1.09723818e-03, -2.89121101e-07, 4.0909991e-11, -2.31382258e-15,
3717.0661, 5.80339915]
note: |-
ATcT3E
OH <g> ATcT ver. 1.122, DHf298 = 37.490 ?? 0.027 kJ/mol - fit JAN17
transport:
model: gas
geometry: linear
well-depth: 80.0
diameter: 2.75
- name: HO2
composition: {H: 1, O: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [4.2625125, -4.45642032e-03, 2.05164934e-05, -2.35794011e-08, 9.05614257e-12,
262.442356, 3.88223684]
- [4.1056401, 2.04046836e-03, -3.65877562e-07, 1.85973044e-11, 4.98818315e-16,
43.2898769, 3.30808126]
note: |-
ATcT3E
HO2 <g> ATcT ver. 1.122, DHf298 = 12.26 ?? 0.16 kJ/mol - fit JAN17
transport:
model: gas
geometry: nonlinear
well-depth: 107.4
diameter: 3.458
rotational-relaxation: 1.0
note: '*'
- name: H2O
composition: {H: 2, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [4.20147551, -2.05583546e-03, 6.56547207e-06, -5.5290696e-09, 1.78282605e-12,
-3.02950066e+04, -0.860610906]
- [2.73117512, 2.95136995e-03, -8.35359785e-07, 1.26088593e-10, -8.40531676e-15,
-2.99169082e+04, 6.55183]
note: |-
ATcT3E
H2O <g> ATcT ver. 1.122, DHf298 = -241.833 ?? 0.027 kJ/mol - fit JAN17
transport:
model: gas
geometry: nonlinear
well-depth: 572.4
diameter: 2.605
dipole: 1.844
rotational-relaxation: 4.0
- name: H2O2
composition: {H: 2, O: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [4.2385416, -2.49610911e-04, 1.59857901e-05, -2.06919945e-08, 8.2976632e-12,
-1.76486003e+04, 3.58850097]
- [4.5401748, 4.15970971e-03, -1.30876777e-06, 2.00823615e-10, -1.15509243e-14,
-1.79514029e+04, 0.855881745]
note: |-
ATcT3E
H2O2 <g> ATcT ver. 1.122, DHf298 = -135.457 ?? 0.064 kJ/mol - fit JAN17
transport:
model: gas
geometry: nonlinear
well-depth: 107.4
diameter: 3.458
rotational-relaxation: 3.8
- name: CO
composition: {C: 1, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [3.59508377, -7.21196937e-04, 1.28238234e-06, 6.52429293e-10, -8.21714806e-13,
-1.43448968e+04, 3.44355598]
- [3.03397274, 1.37328118e-03, -4.96445087e-07, 8.10281447e-11, -4.85331749e-15,
-1.42586044e+04, 6.10076092]
note: |-
ATcT3E
CO <g> ATcT ver. 1.122, DHf298 = -110.523 ?? 0.026 kJ/mol - fit JAN17
transport:
model: gas
geometry: linear
well-depth: 98.1
diameter: 3.65
polarizability: 1.95
rotational-relaxation: 1.8
- name: CO2
composition: {C: 1, O: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [2.20664321, 0.0100970086, -9.96338809e-06, 5.47155623e-09, -1.27733965e-12,
-4.83529864e+04, 10.5261943]
- [4.6353747, 2.74559459e-03, -9.98282389e-07, 1.61013606e-10, -9.22018642e-15,
-4.90203677e+04, -1.9288763]
note: |-
ATcT3E
CO2 <g> ATcT ver. 1.122, DHf298 = -393.475 ?? 0.015 kJ/mol - fit JAN17
transport:
model: gas
geometry: linear
well-depth: 244.0
diameter: 3.763
polarizability: 2.65
rotational-relaxation: 2.1
- name: HOCO
composition: {C: 1, O: 2, H: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 998.402, 3000.0]
data:
- [2.82191157, 9.66218175e-03, -2.78560177e-06, -4.12692493e-09, 2.61472072e-12,
-2.35465218e+04, 11.4284719]
- [4.63988707, 5.66362726e-03, -2.67855311e-06, 6.17048884e-10, -5.60953531e-14,
-2.40527335e+04, 1.90175132]
note: |-
FAB/JAN05
H298 =-44.33 kcal/mol [FAB/JAN05]
S298 = 60.07 cal/mol/K [FAB/JAN05]
Cp [FAB/JAN05] (polyfit RAS/GLA08a)
transport:
model: gas
geometry: nonlinear
well-depth: 498.0
diameter: 3.59
rotational-relaxation: 2.0
note: WKM =OCHO LLNL
- name: CH2O
composition: {C: 1, H: 2, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [4.77187231, -9.76266155e-03, 3.70121918e-05, -3.76921617e-08, 1.31326646e-11,
-1.43798106e+04, 0.696585679]
- [2.91332516, 6.70039926e-03, -2.55520684e-06, 4.27795142e-10, -2.44072521e-14,
-1.44622358e+04, 7.43822875]
note: |-
ATcT3E
H2CO <g> ATcT ver. 1.122, DHf298 = -109.188 ?? 0.099 kJ/mol - fit JAN17
transport:
model: gas
geometry: nonlinear
well-depth: 498.0
diameter: 3.59
rotational-relaxation: 2.0
- name: HCO
composition: {C: 1, H: 1, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [3.97074749, -1.49121608e-03, 9.54041776e-06, -8.82720349e-09, 2.67645129e-12,
3842.03291, 4.44660361]
- [3.85781113, 2.6411395e-03, -7.44177294e-07, 1.2331323e-10, -8.88958718e-15,
3616.42883, 3.92451197]
note: |-
ATcT3E
HCO <g> ATcT ver. 1.122, DHf298 = 41.803 ?? 0.099 kJ/mol - fit JAN17
transport:
model: gas
geometry: nonlinear
well-depth: 498.0
diameter: 3.59
- name: NH2
composition: {H: 2, N: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 3000.0]
data:
- [4.06463329, -1.10021454e-03, 4.25849068e-06, -2.68223583e-09, 5.89267407e-13,
2.11768668e+04, 0.43985077]
- [2.62499312, 3.39841177e-03, -1.01630968e-06, 1.25510796e-10, -2.66500843e-15,
2.15419104e+04, 7.73537416]
note: |-
ATcT3E
NH2 <g> ATcT ver. 1.122, DHf298 = 186.02 ?? 0.12 kJ/mol - fit JAN17
transport:
model: gas
geometry: nonlinear
well-depth: 80.0
diameter: 2.65
polarizability: 2.26
rotational-relaxation: 4.0
- name: NH
composition: {H: 1, N: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [3.45887003, 4.93904408e-04, -1.8786256e-06, 2.85542239e-09, -1.16864671e-12,
4.21088372e+04, 2.00373292]
- [2.79498941, 1.29259567e-03, -3.85559094e-07, 6.26027608e-11, -3.70421913e-15,
4.23408998e+04, 5.68413752]
note: |-
ATcT3E
NH <g> ATcT ver. 1.122, DHf298 = 358.77 ?? 0.17 kJ/mol - fit JAN17
transport:
model: gas
geometry: linear
well-depth: 80.0
diameter: 2.65
rotational-relaxation: 4.0
- name: N
composition: {N: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [2.49976643, 5.02149594e-07, 1.93091211e-09, -4.94632629e-12, 2.74089506e-15,
5.6076071e+04, 4.19499326]
- [2.41604245, 1.74663766e-04, -1.18864562e-07, 3.01850054e-11, -2.03260159e-15,
5.61051512e+04, 4.64905706]
note: |-
ATcT3E
N <g> ATcT ver. 1.122, DHf298 = 472.440 ?? 0.024 kJ/mol - fit JAN17
transport:
model: gas
geometry: atom
well-depth: 71.4
diameter: 3.298
note: '*'
- name: NNH
composition: {N: 2, H: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [4.25474632, -3.45098298e-03, 1.37788699e-05, -1.33263744e-08, 4.41023397e-12,
2.88323793e+04, 3.28551762]
- [3.42744423, 3.23295234e-03, -1.17296299e-06, 1.90508356e-10, -1.14491506e-14,
2.8806774e+04, 6.39209233]
note: |-
T 1/06
E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from
active thermochemical tables
(ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics; mirrored at
http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013.
transport:
model: gas
geometry: nonlinear
well-depth: 71.4
diameter: 3.798
rotational-relaxation: 1.0
note: '*'
- name: N2H4
composition: {N: 2, H: 4}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [3.83472149, -6.49129555e-04, 3.76848463e-05, -5.00709182e-08, 2.03362064e-11,
1.00893925e+04, 5.7527203]
- [4.93957357, 8.75017187e-03, -2.99399058e-06, 4.67278418e-10, -2.73068599e-14,
9282.65548, -2.69439772]
note: HYDRAZINE L 5/90
transport:
model: gas
geometry: nonlinear
well-depth: 205.0
diameter: 4.23
polarizability: 4.26
rotational-relaxation: 1.5
- name: N2H3
composition: {N: 2, H: 3}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [3.42125505, 1.3490159e-03, 2.23459071e-05, -2.99727732e-08, 1.2097897e-11,
2.58198956e+04, 7.83176309]
- [4.04483566, 7.31130186e-03, -2.47625799e-06, 3.83733021e-10, -2.23107573e-14,
2.5324142e+04, 2.88423392]
note: |-
Rad. T 7/11
E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from
active thermochemical tables
(ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics); mirrored at
http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013.
transport:
model: gas
geometry: nonlinear
well-depth: 200.0
diameter: 3.9
rotational-relaxation: 1.0
note: '*'
- name: tHNNH
composition: {H: 2, N: 2}
thermo:
model: NASA7
temperature-ranges: [298.0, 1000.0, 3000.0]
data:
- [3.88929213, -3.2100086e-03, 1.9439051e-05, -1.85473031e-08, 5.73712849e-12,
2.28940896e+04, 4.30388193]
- [1.90331153, 8.56115359e-03, -3.95855194e-06, 8.78338614e-10, -7.60918709e-14,
2.30999238e+04, 12.9282804]
note: pw 210418
transport:
model: gas
geometry: nonlinear
well-depth: 71.4
diameter: 3.798
rotational-relaxation: 1.0
note: = N2H2
- name: cHNNH
composition: {H: 2, N: 2}
thermo:
model: NASA7
temperature-ranges: [298.0, 1000.0, 3000.0]
data:
- [3.99834419, -3.85016242e-03, 2.0168314e-05, -1.88422179e-08, 5.76266192e-12,
2.54958664e+04, 3.86368201]
- [1.79734239, 8.59099031e-03, -3.9491334e-06, 8.73225938e-10, -7.54854178e-14,
2.57542095e+04, 13.572957]
note: |-
pw 210418
Marshall and Glarborg (2021)
transport:
model: gas
geometry: nonlinear
well-depth: 71.4
diameter: 3.798
rotational-relaxation: 1.0
note: = N2H2
- name: H2NN
composition: {N: 2, H: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [4.53204001, -7.32418578e-03, 3.00803713e-05, -3.04000551e-08, 1.04700639e-11,
3.49580003e+04, 1.51074195]
- [3.0590367, 6.18382347e-03, -2.22171165e-06, 3.58539206e-10, -2.14532905e-14,
3.48530149e+04, 6.69893515]
note: |-
Isodiazene T 9/11
E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from
active thermochemical tables
(ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics); mirrored at
http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013.
transport:
model: gas
geometry: nonlinear
well-depth: 71.4
diameter: 3.798
rotational-relaxation: 1.0
note: = N2H2
- name: NH2OH
composition: {N: 1, H: 3, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [3.21016092, 6.19671676e-03, 1.10594948e-05, -1.96668262e-08, 8.8251659e-12,
-6581.48481, 7.93293571]
- [3.88112502, 8.15708448e-03, -2.82615576e-06, 4.37930933e-10, -2.52724604e-14,
-6860.18419, 3.79156136]
note: |-
ATcT/A
Klippenstein et al. (2011)
transport:
model: gas
geometry: nonlinear
well-depth: 116.7
diameter: 3.492
rotational-relaxation: 1.0
note: = NHOH
- name: H2NO
composition: {N: 1, H: 2, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [3.93201139, -1.64028165e-04, 1.39161409e-05, -1.62747853e-08, 6.00352834e-12,
6711.78975, 4.58837038]
- [3.75555914, 5.16219354e-03, -1.76387387e-06, 2.75052692e-10, -1.60643143e-14,
6518.26177, 4.30933053]
note: |-
RADICAL T09/09
E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from
active thermochemical tables
(ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics); mirrored at
http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013.
transport:
model: gas
geometry: nonlinear
well-depth: 116.7
diameter: 3.492
rotational-relaxation: 1.0
note: JAM
- name: HNOH
composition: {H: 2, N: 1, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [3.95608248, -3.0261102e-03, 2.56874396e-05, -3.1564512e-08, 1.24084574e-11,
1.0919979e+04, 5.55950983]
- [3.98321933, 4.88846374e-03, -1.65086637e-06, 2.55371446e-10, -1.48308561e-14,
1.05780106e+04, 3.62582838]
note: |-
trans & Equ T11/11
E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from
active thermochemical tables
(ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics); mirrored at
http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013.
transport:
model: gas
geometry: nonlinear
well-depth: 116.7
diameter: 3.492
rotational-relaxation: 1.0
note: JAM
- name: HNO
composition: {H: 1, N: 1, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [4.5532616, -5.84531688e-03, 1.88853744e-05, -1.76039893e-08, 5.72889621e-12,
1.16315603e+04, 1.66850841]
- [3.24129053, 2.72377193e-03, -1.60633296e-07, -9.79134982e-11, 1.17103944e-14,
1.17745744e+04, 7.27913637]
note: |-
ATcT3E
E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from
active thermochemical tables
(ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics); mirrored at
http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013.
HNO <g> ATcT ver. 1.122, DHf298 = 106.96 ?? 0.11 kJ/mol - fit JAN17
transport:
model: gas
geometry: nonlinear
well-depth: 170.0
diameter: 3.43
dipole: 1.62
rotational-relaxation: 1.0
note: CJP
- name: HON
composition: {H: 1, N: 1, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [4.1527245, -3.87826402e-03, 2.05476031e-05, -2.49049483e-08, 9.87365462e-12,
2.46037098e+04, 4.56636321]
- [4.12044656, 2.28738122e-03, -7.14685362e-07, 1.03332384e-10, -5.704841e-15,
2.43643963e+04, 3.38857665]
note: |-
ATcT3E
NOH <g> ATcT ver. 1.122, DHf298 = 214.57 ?? 0.87 kJ/mol - fit JAN17
transport:
model: gas
geometry: nonlinear
well-depth: 116.7
diameter: 3.492
rotational-relaxation: 1.0
note: = HNO
- name: HONO
composition: {H: 1, N: 1, O: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [3.16416438, 8.50517773e-03, 5.48561573e-07, -8.27656474e-09, 4.39957151e-12,
-1.07744086e+04, 10.0231941]
- [5.79144641, 3.64630732e-03, -1.29112765e-06, 2.06498233e-10, -1.22138679e-14,
-1.15974343e+04, -4.07145349]
note: |-
ATcT3E
HONO <g> ATcT ver. 1.122, DHf298 = -78.675 ?? 0.079 kJ/mol - fit JAN17
transport:
model: gas
geometry: nonlinear
well-depth: 350.0
diameter: 3.95
dipole: 1.639
rotational-relaxation: 1.0
note: CJP
- name: HNO2
composition: {H: 1, N: 1, O: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [4.03779347, -4.46123109e-03, 3.19440815e-05, -3.7935949e-08, 1.44570885e-11,
-6530.88236, 5.90620097]
- [4.66358504, 4.89854351e-03, -1.79694193e-06, 2.94420361e-10, -1.78235577e-14,
-7252.16334, -0.030605364]
note: |-
ATcT3E
HN(O)O <g> ATcT ver. 1.122, DHf298 = -44.2 ?? 1.5 kJ/mol - fit JAN17
transport:
model: gas
geometry: nonlinear
well-depth: 350.0
diameter: 3.95
dipole: 1.639
rotational-relaxation: 1.0
note: = HONO
- name: NO3
composition: {N: 1, O: 3}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [3.3558685, 0.0106545436, -2.86690494e-06, -5.14711611e-09, 3.08532286e-12,
7475.34931, 8.94786516]
- [7.37569146, 2.21733003e-03, -5.75695789e-07, 6.69775424e-11, -2.589347e-15,
6224.45577, -12.4945323]
note: |-
ATcT3E
NO3 <g> ATcT ver. 1.122, DHf298 = 74.13 ?? 0.19 kJ/mol - fit JAN17
transport:
model: gas
geometry: nonlinear
well-depth: 400.0
diameter: 4.2
dipole: 0.2
rotational-relaxation: 1.0
note: CJP
- name: HONO2
composition: {H: 1, N: 1, O: 3}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [1.55975056, 0.0201502169, -1.15217296e-05, -2.3189123e-09, 3.17580552e-12,
-1.73955871e+04, 17.7294677]
- [8.03061257, 4.46368336e-03, -1.72272779e-06, 2.91611606e-10, -1.80487362e-14,
-1.93033764e+04, -16.2543421]
note: |-
ATcT3E
HNO3 <g> ATcT ver. 1.122, DHf298 = -134.19 ?? 0.18 kJ/mol - fit JAN17
transport:
model: gas
geometry: nonlinear
well-depth: 400.0
diameter: 4.2
dipole: 0.2
rotational-relaxation: 1.0
note: = NO3
- name: H2NCO
composition: {C: 1, H: 2, N: 1, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [3.53640094, 9.73407134e-03, -3.87292847e-07, -5.90128176e-09, 3.01181866e-12,
-3096.23872, 8.47952204]
- [5.69169331, 6.08717989e-03, -2.09433522e-06, 3.28448737e-10, -1.9270389e-14,
-3810.28606, -3.22710215]
note: |-
H2N-C*=O T09/09
E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from
active thermochemical tables
(ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics); mirrored at
http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013.
transport:
model: gas
geometry: nonlinear
well-depth: 307.8
diameter: 4.14
rotational-relaxation: 1.0
note: = c3h6
- name: HNCO
composition: {H: 1, N: 1, C: 1, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [2.24009031, 0.0145600497, -1.5435233e-05, 8.55535028e-09, -1.79631611e-12,
-1.54589951e+04, 12.1663775]
- [5.30045051, 4.02250821e-03, -1.4096228e-06, 2.23855342e-10, -1.32499966e-14,
-1.61995274e+04, -3.11770684]
note: Isocyanic AciA 5/05
transport:
model: gas
geometry: nonlinear
well-depth: 232.4
diameter: 3.828
rotational-relaxation: 1.0
note: OIS
- name: NCO
composition: {N: 1, C: 1, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [2.77405177, 9.24523481e-03, -9.91773586e-06, 6.68461303e-09, -2.09520542e-12,
1.4236957e+04, 9.7545867]
- [5.08064474, 2.37443587e-03, -9.07098904e-07, 1.52286713e-10, -9.31009234e-15,
1.35781204e+04, -2.15734434]
note: |-
(NCO) A 5/05
E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from
active thermochemical tables
(ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics); mirrored at
http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013.
transport:
model: gas
geometry: linear
well-depth: 232.4
diameter: 3.828
rotational-relaxation: 1.0
note: OIS
- name: AR
composition: {Ar: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [2.49988611, 2.1303796e-07, 8.97320772e-10, -2.31395752e-12, 1.30201393e-15,
-745.354481, 4.38024367]
- [2.49989176, 1.56134837e-07, -7.76108557e-11, 1.52928085e-14, -1.05304493e-18,
-745.328403, 4.38029835]
note: |-
ATcT3E
Ar <g> ATcT ver. 1.122, DHf298 = 0.000 ?? 0.000 kJ/mol - fit JAN17
transport:
model: gas
geometry: atom
well-depth: 136.5
diameter: 3.33
- name: HE
composition: {He: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [2.49976293, 1.01013432e-06, -8.24578465e-10, -6.85983306e-13, 7.24751856e-16,
-745.340917, 0.929800315]
- [2.49985609, 2.19365392e-07, -1.07525085e-10, 2.07198041e-14, -1.39358612e-18,
-745.309155, 0.929535014]
note: |-
ATcT3E
He <g> ATcT ver. 1.122, DHf298 = 0.000 ?? 0.000 kJ/mol - fit JAN17
transport:
model: gas
geometry: atom
well-depth: 10.2
diameter: 2.576
note: '*'
- name: N2
composition: {N: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [3.53603521, -1.58270944e-04, -4.26984251e-07, 2.3754259e-09, -1.39708206e-12,
-1047.49645, 2.94603724]
- [2.9380297, 1.4183803e-03, -5.03281045e-07, 8.07555464e-11, -4.76064275e-15,
-917.18099, 5.95521985]
note: |-
ATcT3E
Marshall and Glarborg (2021)
N2 <g> ATcT ver. 1.122, DHf298 = 0.000 ?? 0.000 kJ/mol - fit JAN17
transport:
model: gas
geometry: linear
well-depth: 97.53
diameter: 3.621
polarizability: 1.76
rotational-relaxation: 4.0
baseline-pdep-reactions:
- equation: H2O + M <=> H + OH + M
type: three-body
rate-constant: {A: 6.1e+27, b: -3.322, Ea: 1.2079e+05}
efficiencies: {H2: 3.0, H2O: 0.0, N2: 2.0, O2: 0.0, CO: 1.9, CO2: 3.8}
note: |-
Srinivasan and Michael, Int. J. Chem. Kinetic. 38 (2006)
Rate constant is for Ar with efficiencies from Michael et al., J. Phys. Chem. A, 106
(2002)
Efficiencies for CO and CO2 taken from Li et al., Int. J. Chem. Kinet. 36:566-575
(2004)
- equation: H + O2 (+M) <=> HO2 (+M)
type: falloff
low-P-rate-constant: {A: 6.366e+20, b: -1.72, Ea: 524.8}
high-P-rate-constant: {A: 4.7e+12, b: 0.44, Ea: 0.0}
Troe: {A: 0.5, T3: 1.0e-30, T1: 1.0e+30}
efficiencies: {H2: 2.0, H2O: 14.0, O2: 0.78, CO: 1.9, CO2: 3.8, AR: 0.67}
note: |-
Srinivasan and Michael, Int. J. Chem. Kinetic. 38 (2006)
MAIN BATH GAS IS N2
- equation: H2O2 (+M) <=> OH + OH (+M)
type: falloff
low-P-rate-constant: {A: 2.5e+24, b: -2.3, Ea: 4.8749e+04}
high-P-rate-constant: {A: 2.0e+12, b: 0.9, Ea: 4.8749e+04}
Troe: {A: 0.43, T3: 1.0e-30, T1: 1.0e+30}
efficiencies: {AR: 1.0, H2O: 7.5, CO2: 1.6, N2: 1.5, O2: 1.2, H2O2: 7.7,
H2: 3.7, CO: 2.8}
note: |-
Troe, Combust. Flame 158:594-601 (2011)
Efficiencies for H2 and CO taken from Li et al., Int. J. Chem. Kinet. 36:566-575
(2004)
- equation: NH2 + H (+M) <=> NH3 (+M)
type: falloff
low-P-rate-constant: {A: 2.6e+23, b: -2.083, Ea: 0.0}
high-P-rate-constant: {A: 1.5e+14, b: 0.167, Ea: 0.0}
Troe: {A: 0.5, T3: 1.0e-30, T1: 1.0e+30, T2: 1.0e+30}
efficiencies: {N2: 2.5, AR: 1.0}
note: |-
P. Glarborg, H. Hashemi, P. Marshall, Challenges in Kinetic Modeling of Ammonia
Pyrolysis, Fuel Commun. 10 (2022) 100049.
- equation: NH2 + NH2 (+M) <=> N2H4 (+M)
type: falloff
low-P-rate-constant: {A: 1.6e+34, b: -5.49, Ea: 1987.0}
high-P-rate-constant: {A: 5.6e+14, b: -0.414, Ea: 66.0}
Troe: {A: 0.31, T3: 1.0e-30, T1: 1.0e+30, T2: 1.0e+30}
note: |-
SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV
Michael JPCA 113 (2009) 10241-10259.
- equation: NO + H (+M) <=> HNO (+M)
type: falloff
low-P-rate-constant: {A: 2.4e+14, b: 0.206, Ea: -1550.0}
high-P-rate-constant: {A: 1.5e+15, b: -0.41, Ea: 0.0}
Troe: {A: 0.82, T3: 1.0e-30, T1: 1.0e+30, T2: 1.0e+30}
efficiencies: {N2: 1.6}
note: |-
Tsang W JPCRD 20:221 (1991) (high pressure limit)
Riley PS Cosic B Fontijn A IJCK 35:374 (2003) (low pressure limit)
linear-Burke-reactions:
- equation: H + OH (+M) <=> H2O (+M)
type: linear-Burke
units: {length: m, quantity: kmol, activation-energy: cal/mol}
colliders:
- name: M
type: pressure-dependent-Arrhenius
rate-constants:
- {P: 1.000e-04 atm, A: 5.30514e+12, b: -2.80725e+00, Ea: 4.99267e+02}
- {P: 1.000e-03 atm, A: 5.25581e+13, b: -2.80630e+00, Ea: 4.99946e+02}
- {P: 1.000e-02 atm, A: 5.18795e+14, b: -2.80495e+00, Ea: 5.01765e+02}
- {P: 1.000e-01 atm, A: 5.13043e+15, b: -2.80388e+00, Ea: 5.08801e+02}
- {P: 1.000e+00 atm, A: 5.47458e+16, b: -2.81214e+00, Ea: 5.50629e+02}
- {P: 1.000e+01 atm, A: 1.04665e+18, b: -2.89077e+00, Ea: 8.27164e+02}
- {P: 1.000e+02 atm, A: 6.24786e+18, b: -2.80241e+00, Ea: 1.43320e+03}
- {P: 1.000e+03 atm, A: 4.28006e+15, b: -1.57172e+00, Ea: 9.80056e+02}
- {P: 1.000e+04 atm, A: 6.79586e+12, b: -5.77830e-01, Ea: 4.56911e+02}
- name: AR
efficiency: {A: 2.20621e-02, b: 4.74036e-01, Ea: -1.13148e+02}
- name: H2O
efficiency: {A: 1.04529e-01, b: 5.50787e-01, Ea: -2.32675e+02}
note: |-
N2 is the reference collider 'M'
P. J. Singal, J. Lee, L. Lei, R. L. Speth, M. P. Burke, Implementation of New
Mixture Rules Has a Substantial Impact on Combustion Predictions for H2 and NH3,
Proc. Combust. Inst. 40 (2024)
A. W. Jasper, Predicting third-body collision efficiencies for water and other
polyatomic baths. Faraday Discuss. 238 (2022) 68-86
- equation: H + O2 (+M) <=> HO2 (+M)
type: linear-Burke
colliders:
- name: M
type: pressure-dependent-Arrhenius
rate-constants:
- {P: 1.316e-02 atm, A: 9.39968e+14, b: -2.14348e+00, Ea: 7.72730e+01}