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generator: ck2yaml | ||
input-files: [chem_annotated.inp, tran.dat] | ||
cantera-version: 2.6.0 | ||
date: Mon, 16 Oct 2023 09:32:11 +0300 | ||
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||
units: {length: cm, time: s, quantity: mol, activation-energy: kcal/mol} | ||
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||
phases: | ||
- name: gas | ||
thermo: ideal-gas | ||
elements: [H, D, T, C, Ci, O, Oi, N, Ne, Ar, He, Si, S, F, Cl, Br, I, | ||
X] | ||
species: [HNO(63), HNO(T)(117)] | ||
kinetics: gas | ||
transport: mixture-averaged | ||
state: {T: 300.0, P: 1 atm} | ||
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||
elements: | ||
- symbol: Ci | ||
atomic-weight: 13.003 | ||
- symbol: D | ||
atomic-weight: 2.014 | ||
- symbol: Oi | ||
atomic-weight: 17.999 | ||
- symbol: T | ||
atomic-weight: 3.016 | ||
- symbol: X | ||
atomic-weight: 195.083 | ||
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||
species: | ||
- name: HNO(63) | ||
composition: {H: 1, N: 1, O: 1} | ||
thermo: | ||
model: NASA7 | ||
temperature-ranges: [298.0, 947.96, 2500.0] | ||
data: | ||
- [4.04892, -2.03371e-03, 9.1381e-06, -7.68952e-09, 2.1349e-12, 1.16828e+04, | ||
3.72802] | ||
- [2.28668, 5.40271e-03, -2.62961e-06, 5.86811e-10, -4.79003e-14, 1.20169e+04, | ||
12.1356] | ||
note: 'Thermo library: NH3' | ||
transport: | ||
model: gas | ||
geometry: nonlinear | ||
well-depth: 170.0 | ||
diameter: 3.43 | ||
dipole: 1.62 | ||
rotational-relaxation: 1.0 | ||
note: NOx2018 | ||
note: HNO(63) | ||
- name: HNO(T)(117) | ||
composition: {H: 1, N: 1, O: 1} | ||
thermo: | ||
model: NASA7 | ||
temperature-ranges: [298.0, 797.95, 2500.0] | ||
data: | ||
- [3.9029, -7.20791e-04, 7.98867e-06, -8.20547e-09, 2.72225e-12, 2.13846e+04, | ||
5.26094] | ||
- [2.76701, 4.97317e-03, -2.71477e-06, 7.36833e-10, -7.93508e-14, 2.15659e+04, | ||
10.4846] | ||
note: 'Thermo library: NH3' | ||
transport: | ||
model: gas | ||
geometry: nonlinear | ||
well-depth: 419.116 | ||
diameter: 5.652 | ||
note: Epsilon & sigma estimated with Tc=544.31 K, Pc=43.8 bar (from | ||
Joback method) | ||
note: HNO(T)(117) | ||
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||
reactions: | ||
- equation: HNO(63) + HNO(63) <=> HNO(T)(117) + HNO(T)(117) # Reaction 515 | ||
type: Chebyshev | ||
temperature-range: [500.0, 1600.0] | ||
pressure-range: [0.099 atm, 98.692 atm] | ||
data: | ||
- [-9.899, -2.244e-07, -1.375e-07, -6.452e-08] | ||
- [10.61, -1.791e-08, -1.098e-08, -5.15e-09] | ||
- [0.1084, 5.789e-10, 3.548e-10, 1.665e-10] | ||
- [0.02232, -9.015e-10, -5.526e-10, -2.592e-10] | ||
- [4.458e-03, -6.43e-10, -3.941e-10, -1.849e-10] | ||
- [8.737e-04, -2.09e-10, -1.281e-10, -6.01e-11] | ||
note: |- | ||
Reaction index: Chemkin #515; RMG #1957 | ||
PDep reaction: PDepNetwork #87 | ||
Flux pairs: HNO(63), HNO(T)(117); HNO(63), HNO(T)(117); | ||
- equation: HNO(T)(117) <=> HNO(63) # Reaction 561 | ||
type: Chebyshev | ||
temperature-range: [500.0, 1600.0] | ||
pressure-range: [0.099 atm, 98.692 atm] | ||
data: | ||
- [9.475, 0.7131, -0.2205, 5.328e-03] | ||
- [-0.1518, 0.1572, 4.48e-04, -0.02016] | ||
- [-0.03783, 0.0323, 5.309e-03, -3.914e-03] | ||
- [-6.146e-03, 2.574e-03, 2.342e-03, -1.251e-05] | ||
- [-2.889e-03, 1.998e-03, 2.569e-04, -8.23e-05] | ||
- [4.209e-04, -9.79e-04, 2.049e-04, 1.623e-04] | ||
note: |- | ||
Reaction index: Chemkin #561; RMG #4867 | ||
PDep reaction: PDepNetwork #470 | ||
Flux pairs: HNO(T)(117), HNO(63); |
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generator: ck2yaml | ||
input-files: [chem_annotated.inp, tran.dat] | ||
cantera-version: 2.6.0 | ||
date: Mon, 16 Oct 2023 09:32:11 +0300 | ||
|
||
units: {length: cm, time: s, quantity: mol, activation-energy: kcal/mol} | ||
|
||
phases: | ||
- name: gas | ||
thermo: ideal-gas | ||
elements: [H, D, T, C, Ci, O, Oi, N, Ne, Ar, He, Si, S, F, Cl, Br, I, | ||
X] | ||
species: [N2(2), O2(3), HO2(10), NNH(71), NH2O(93), HNO(T)(117)] | ||
kinetics: gas | ||
transport: mixture-averaged | ||
state: {T: 300.0, P: 1 atm} | ||
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||
elements: | ||
- symbol: Ci | ||
atomic-weight: 13.003 | ||
- symbol: D | ||
atomic-weight: 2.014 | ||
- symbol: Oi | ||
atomic-weight: 17.999 | ||
- symbol: T | ||
atomic-weight: 3.016 | ||
- symbol: X | ||
atomic-weight: 195.083 | ||
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||
species: | ||
- name: N2(2) | ||
composition: {N: 2} | ||
thermo: | ||
model: NASA7 | ||
temperature-ranges: [298.0, 1224.73, 2500.0] | ||
data: | ||
- [3.57917, -9.2269e-04, 2.52013e-06, -1.59938e-09, 3.37289e-13, -1044.86, | ||
2.81354] | ||
- [2.85431, 1.44431e-03, -3.78377e-07, -2.18841e-11, 1.53369e-14, -867.277, | ||
6.45765] | ||
note: 'Thermo library: NH3' | ||
transport: | ||
model: gas | ||
geometry: linear | ||
well-depth: 97.53 | ||
diameter: 3.621 | ||
polarizability: 1.76 | ||
rotational-relaxation: 4.0 | ||
note: PrimaryTransportLibrary | ||
note: N2(2) | ||
- name: O2(3) | ||
composition: {O: 2} | ||
thermo: | ||
model: NASA7 | ||
temperature-ranges: [100.0, 1087.71, 5000.0] | ||
data: | ||
- [3.53763631, -1.22826882e-03, 5.36756515e-06, -4.93125523e-09, 1.45954081e-12, | ||
-1037.99023, 4.67180007] | ||
- [3.16427597, 1.69453107e-03, -8.00332239e-07, 1.59029251e-10, -1.14890364e-14, | ||
-1048.44704, 6.08300917] | ||
note: 'Thermo library: BurkeH2O2' | ||
transport: | ||
model: gas | ||
geometry: linear | ||
well-depth: 106.7 | ||
diameter: 3.467 | ||
note: PrimaryTransportLibrary | ||
note: O2(3) | ||
- name: HO2(10) | ||
composition: {H: 1, O: 2} | ||
thermo: | ||
model: NASA7 | ||
temperature-ranges: [100.0, 923.9, 5000.0] | ||
data: | ||
- [4.02957148, -2.63999447e-03, 1.52235621e-05, -1.71678812e-08, 6.26772304e-12, | ||
322.676787, 4.84423889] | ||
- [4.15129844, 1.91151964e-03, -4.1130909e-07, 6.35040525e-11, -4.86454821e-15, | ||
83.4346007, 3.0935982] | ||
note: 'Thermo library: BurkeH2O2' | ||
transport: | ||
model: gas | ||
geometry: nonlinear | ||
well-depth: 107.4 | ||
diameter: 3.458 | ||
rotational-relaxation: 1.0 | ||
note: NOx2018 | ||
note: HO2(10) | ||
- name: NNH(71) | ||
composition: {H: 1, N: 2} | ||
thermo: | ||
model: NASA7 | ||
temperature-ranges: [298.0, 876.56, 2500.0] | ||
data: | ||
- [3.95201, -1.12385e-03, 8.04654e-06, -7.44027e-09, 2.23831e-12, 2.87903e+04, | ||
4.48518] | ||
- [2.59685, 5.05955e-03, -2.53369e-06, 6.05725e-10, -5.62358e-14, 2.90279e+04, | ||
10.8447] | ||
note: 'Thermo library: NH3' | ||
transport: | ||
model: gas | ||
geometry: linear | ||
well-depth: 292.088 | ||
diameter: 3.459 | ||
dipole: 1.858 | ||
polarizability: 2.016 | ||
rotational-relaxation: 1.0 | ||
note: OneDMinN2 | ||
note: NNH(71) | ||
- name: NH2O(93) | ||
composition: {H: 2, N: 1, O: 1} | ||
thermo: | ||
model: NASA7 | ||
temperature-ranges: [298.0, 914.76, 2500.0] | ||
data: | ||
- [4.07928, 2.27378e-03, 4.54857e-06, -4.93461e-09, 1.48515e-12, 6359.36, | ||
3.76557] | ||
- [2.98935, 7.03992e-03, -3.26708e-06, 7.61529e-10, -7.16286e-14, 6558.76, | ||
8.92673] | ||
note: 'Thermo library: NH3' | ||
transport: | ||
model: gas | ||
geometry: nonlinear | ||
well-depth: 116.7 | ||
diameter: 3.492 | ||
rotational-relaxation: 1.0 | ||
note: NOx2018 | ||
note: NH2O(93) | ||
- name: HNO(T)(117) | ||
composition: {H: 1, N: 1, O: 1} | ||
thermo: | ||
model: NASA7 | ||
temperature-ranges: [298.0, 797.95, 2500.0] | ||
data: | ||
- [3.9029, -7.20791e-04, 7.98867e-06, -8.20547e-09, 2.72225e-12, 2.13846e+04, | ||
5.26094] | ||
- [2.76701, 4.97317e-03, -2.71477e-06, 7.36833e-10, -7.93508e-14, 2.15659e+04, | ||
10.4846] | ||
note: 'Thermo library: NH3' | ||
transport: | ||
model: gas | ||
geometry: nonlinear | ||
well-depth: 419.116 | ||
diameter: 5.652 | ||
note: Epsilon & sigma estimated with Tc=544.31 K, Pc=43.8 bar (from | ||
Joback method) | ||
note: HNO(T)(117) | ||
|
||
reactions: | ||
- equation: O2(3) + NH2O(93) <=> HO2(10) + HNO(T)(117) # Reaction 503 | ||
duplicate: true | ||
rate-constant: {A: 4429.0, b: 2.578, Ea: 29.877} | ||
note: |- | ||
Reaction index: Chemkin #503; RMG #340 | ||
Library reaction: primaryNitrogenLibrary | ||
Flux pairs: O2(3), HO2(10); NH2O(93), HNO(T)(117); | ||
- equation: HNO(T)(117) + NNH(71) <=> N2(2) + NH2O(93) # Reaction 504 | ||
rate-constant: {A: 1.2e+06, b: 2.0, Ea: 0.0} | ||
note: |- | ||
Reaction index: Chemkin #504; RMG #1830 | ||
Template reaction: Disproportionation | ||
Flux pairs: HNO(T)(117), NH2O(93); NNH(71), N2(2); | ||
Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_N-1CNS->C |
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