/
burkeh2o2.yaml
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/
burkeh2o2.yaml
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description: |-
""
generator: cti2yaml
cantera-version: 2.6.0
date: Thu, 19 Jan 2023 10:30:36 -0800
input-files: [burkeh2o2.cti]
units: {length: cm, quantity: mol, activation-energy: cal/mol}
phases:
- name: gas
thermo: ideal-gas
elements: [H, O, N, Ar, He, C]
species: [H, H2, O, OH, H2O, O2, HO2, H2O2, N2, AR, HE, CO, CO2]
kinetics: gas
reactions: all
state:
T: 300.0
P: 1.01325e+05
species:
- name: H
composition: {H: 1}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 5000.0]
data:
- [2.5, 0.0, 0.0, 0.0, 0.0, 2.547163e+04, -0.4601176]
- [2.5, 0.0, 0.0, 0.0, 0.0, 2.547163e+04, -0.4601176]
note: '120186'
- name: H2
composition: {H: 2}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 5000.0]
data:
- [3.298124, 8.249442e-04, -8.143015e-07, -9.475434e-11, 4.134872e-13,
-1012.521, -3.294094]
- [2.991423, 7.000644e-04, -5.633829e-08, -9.231578e-12, 1.582752e-15,
-835.034, -1.35511]
note: '121286'
- name: O
composition: {O: 1}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 5000.0]
data:
- [2.946429, -1.638166e-03, 2.421032e-06, -1.602843e-09, 3.890696e-13,
2.914764e+04, 2.963995]
- [2.54206, -2.755062e-05, -3.102803e-09, 4.551067e-12, -4.368052e-16,
2.92308e+04, 4.920308]
note: '120186'
- name: OH
composition: {H: 1, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [4.12530561, -3.22544939e-03, 6.52764691e-06, -5.79853643e-09, 2.06237379e-12,
3346.30913, -0.69043296]
- [2.86472886, 1.05650448e-03, -2.59082758e-07, 3.05218674e-11, -1.33195876e-15,
3683.62875, 5.70164073]
note: S9/01
- name: H2O
composition: {H: 2, O: 1}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 5000.0]
data:
- [3.386842, 3.474982e-03, -6.354696e-06, 6.968581e-09, -2.506588e-12,
-3.020811e+04, 2.590233]
- [2.672146, 3.056293e-03, -8.73026e-07, 1.200996e-10, -6.391618e-15,
-2.989921e+04, 6.862817]
note: '20387'
- name: O2
composition: {O: 2}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 5000.0]
data:
- [3.212936, 1.127486e-03, -5.75615e-07, 1.313877e-09, -8.768554e-13,
-1005.249, 6.034738]
- [3.697578, 6.135197e-04, -1.258842e-07, 1.775281e-11, -1.136435e-15,
-1233.93, 3.189166]
note: '121386'
- name: HO2
composition: {H: 1, O: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 3500.0]
data:
- [4.30179801, -4.74912051e-03, 2.11582891e-05, -2.42763894e-08, 9.29225124e-12,
294.80804, 3.71666245]
- [4.0172109, 2.23982013e-03, -6.3365815e-07, 1.1424637e-10, -1.07908535e-14,
111.856713, 3.78510215]
note: L5/89
- name: H2O2
composition: {H: 2, O: 2}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 5000.0]
data:
- [3.388754, 6.569226e-03, -1.485013e-07, -4.625806e-09, 2.471515e-12,
-1.766315e+04, 6.785363]
- [4.573167, 4.336136e-03, -1.474689e-06, 2.348904e-10, -1.431654e-14,
-1.800696e+04, 0.501137]
note: '120186'
- name: N2
composition: {N: 2}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 5000.0]
data:
- [3.298677, 1.40824e-03, -3.963222e-06, 5.641515e-09, -2.444855e-12,
-1020.9, 3.950372]
- [2.92664, 1.487977e-03, -5.684761e-07, 1.009704e-10, -6.753351e-15,
-922.7977, 5.980528]
note: '121286'
- name: AR
composition: {Ar: 1}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 5000.0]
data:
- [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.366001]
- [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.366001]
note: '120186'
- name: HE
composition: {He: 1}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 5000.0]
data:
- [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 0.9153488]
- [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 0.9153489]
note: '120186'
- name: CO
composition: {C: 1, O: 1}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 5000.0]
data:
- [3.262452, 1.511941e-03, -3.881755e-06, 5.581944e-09, -2.474951e-12,
-1.431054e+04, 4.848897]
- [3.025078, 1.442689e-03, -5.630828e-07, 1.018581e-10, -6.910952e-15,
-1.426835e+04, 6.108218]
note: '121286'
- name: CO2
composition: {C: 1, O: 2}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 5000.0]
data:
- [2.275725, 9.922072e-03, -1.040911e-05, 6.866687e-09, -2.11728e-12,
-4.837314e+04, 10.18849]
- [4.453623, 3.140169e-03, -1.278411e-06, 2.393997e-10, -1.669033e-14,
-4.896696e+04, -0.9553959]
note: '121286'
reactions:
- equation: H + O2 <=> O + OH # Reaction 1
rate-constant: {A: 1.04e+14, b: 0.0, Ea: 1.5286e+04}
- equation: O + H2 <=> H + OH # Reaction 2
rate-constant: {A: 3.818e+12, b: 0.0, Ea: 7948.0}
duplicate: true
- equation: O + H2 <=> H + OH # Reaction 3
rate-constant: {A: 8.792e+14, b: 0.0, Ea: 1.917e+04}
duplicate: true
- equation: H2 + OH <=> H2O + H # Reaction 4
rate-constant: {A: 2.16e+08, b: 1.51, Ea: 3430.0}
- equation: OH + OH <=> O + H2O # Reaction 5
rate-constant: {A: 3.34e+04, b: 2.42, Ea: -1930.0}
- equation: H2 + M <=> H + H + M # Reaction 6
type: three-body
rate-constant: {A: 4.577e+19, b: -1.4, Ea: 1.0438e+05}
efficiencies: {AR: 0.0, CO: 1.9, CO2: 3.8, H2: 2.5, H2O: 12.0, HE: 0.0}
- equation: H2 + AR <=> H + H + AR # Reaction 7
rate-constant: {A: 5.84e+18, b: -1.1, Ea: 1.0438e+05}
- equation: H2 + HE <=> H + H + HE # Reaction 8
rate-constant: {A: 5.84e+18, b: -1.1, Ea: 1.0438e+05}
- equation: O + O + M <=> O2 + M # Reaction 9
type: three-body
rate-constant: {A: 6.165e+15, b: -0.5, Ea: 0.0}
efficiencies: {AR: 0.0, CO: 1.9, CO2: 3.8, H2: 2.5, H2O: 12.0, HE: 0.0}
- equation: O + O + AR <=> O2 + AR # Reaction 10
rate-constant: {A: 1.886e+13, b: 0.0, Ea: -1788.0}
- equation: O + O + HE <=> O2 + HE # Reaction 11
rate-constant: {A: 1.886e+13, b: 0.0, Ea: -1788.0}
- equation: O + H + M <=> OH + M # Reaction 12
type: three-body
rate-constant: {A: 4.714e+18, b: -1.0, Ea: 0.0}
efficiencies: {AR: 0.75, CO: 1.9, CO2: 3.8, H2: 2.5, H2O: 12.0, HE: 0.75}
- equation: H2O + M <=> H + OH + M # Reaction 13
type: three-body
rate-constant: {A: 6.064e+27, b: -3.322, Ea: 1.2079e+05}
efficiencies: {CO: 1.9, CO2: 3.8, H2: 3.0, H2O: 0.0, HE: 1.1, N2: 2.0,
O2: 1.5}
- equation: H2O + H2O <=> H + OH + H2O # Reaction 14
rate-constant: {A: 1.006e+26, b: -2.44, Ea: 1.2018e+05}
- equation: H + O2 (+ M) <=> HO2 (+ M) # Reaction 15
type: falloff
low-P-rate-constant: {A: 6.366e+20, b: -1.72, Ea: 524.8}
high-P-rate-constant: {A: 4.65084e+12, b: 0.44, Ea: 0.0}
Troe: {A: 0.5, T3: 1.0e-30, T1: 1.0e+30}
efficiencies: {AR: 0.67, CO: 1.9, CO2: 3.8, H2: 2.0, H2O: 14.0, HE: 0.8,
O2: 0.78}
- equation: HO2 + H <=> H2 + O2 # Reaction 16
rate-constant: {A: 2.75e+06, b: 2.09, Ea: -1451.0}
- equation: HO2 + H <=> OH + OH # Reaction 17
rate-constant: {A: 7.079e+13, b: 0.0, Ea: 295.0}
- equation: HO2 + O <=> O2 + OH # Reaction 18
rate-constant: {A: 2.85e+10, b: 1.0, Ea: -723.93}
- equation: HO2 + OH <=> H2O + O2 # Reaction 19
rate-constant: {A: 2.89e+13, b: 0.0, Ea: -497.0}
- equation: HO2 + HO2 <=> H2O2 + O2 # Reaction 20
rate-constant: {A: 4.2e+14, b: 0.0, Ea: 1.1982e+04}
duplicate: true
- equation: HO2 + HO2 <=> H2O2 + O2 # Reaction 21
rate-constant: {A: 1.3e+11, b: 0.0, Ea: -1629.3}
duplicate: true
- equation: H2O2 (+ M) <=> OH + OH (+ M) # Reaction 22
type: falloff
low-P-rate-constant: {A: 2.49e+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: {CO: 2.8, CO2: 1.6, H2: 3.7, H2O: 7.5, H2O2: 7.7, HE: 0.65,
N2: 1.5, O2: 1.2}
- equation: H2O2 + H <=> H2O + OH # Reaction 23
rate-constant: {A: 2.41e+13, b: 0.0, Ea: 3970.0}
- equation: H2O2 + H <=> HO2 + H2 # Reaction 24
rate-constant: {A: 4.82e+13, b: 0.0, Ea: 7950.0}
- equation: H2O2 + O <=> OH + HO2 # Reaction 25
rate-constant: {A: 9.55e+06, b: 2.0, Ea: 3970.0}
- equation: H2O2 + OH <=> HO2 + H2O # Reaction 26
rate-constant: {A: 1.74e+12, b: 0.0, Ea: 318.0}
duplicate: true
- equation: H2O2 + OH <=> HO2 + H2O # Reaction 27
rate-constant: {A: 7.59e+13, b: 0.0, Ea: 7270.0}
duplicate: true