description: |-
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H2 mechanism
Developed by N. Zettervall
FOI, Sweden, 2017-02-15

Vincent-Randonnier, A., Sabelnikov, V., Ristori, A.,
Zettervall, N., & Fureby, C. (2018).
A combined experimental and computational study
of the LAPCAT II supersonic combustor.
In 22nd AIAA international space planes and
hypersonics systems and technologies conference (p. 5208).

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generator: cti2yaml
cantera-version: 3.0.0a4
date: Mon, 24 Jun 2024 11:21:49 +0200
input-files: [Z22_H2_20170215.cti]

units: {length: cm, quantity: mol, activation-energy: cal/mol}

phases:
– name: gas
thermo: ideal-gas
elements: [H, O, C, N]
species: [O2, N2, H2O, H, O, OH, HO2, H2, H2O2]
kinetics: gas
reactions: all
transport: mixture-averaged
state:
T: 300.0
P: 1.01325e+05

species:
– name: H2
composition: {H: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 3500.0]
data:
– [2.34433112, 7.98052075e-03, -1.9478151e-05, 2.01572094e-08, -7.37611761e-12,
-917.935173, 0.683010238]
– [3.3372792, -4.94024731e-05, 4.99456778e-07, -1.79566394e-10, 2.00255376e-14,
-950.158922, -3.20502331]
transport:
model: gas
geometry: linear
diameter: 2.92
well-depth: 38.0
polarizability: 0.79
rotational-relaxation: 280.0
note: TPIS78
– name: H
composition: {H: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 3500.0]
data:
– [2.5, 7.05332819e-13, -1.99591964e-15, 2.30081632e-18, -9.27732332e-22,
2.54736599e+04, -0.446682853]
– [2.50000001, -2.30842973e-11, 1.61561948e-14, -4.73515235e-18, 4.98197357e-22,
2.54736599e+04, -0.446682914]
transport:
model: gas
geometry: atom
diameter: 2.05
well-depth: 145.0
note: L 7/88
– name: O
composition: {O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 3500.0]
data:
– [3.1682671, -3.27931884e-03, 6.64306396e-06, -6.12806624e-09, 2.11265971e-12,
2.91222592e+04, 2.05193346]
– [2.56942078, -8.59741137e-05, 4.19484589e-08, -1.00177799e-11, 1.22833691e-15,
2.92175791e+04, 4.78433864]
transport:
model: gas
geometry: atom
diameter: 2.75
well-depth: 80.0
note: L 1/90
– name: O2
composition: {O: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 3500.0]
data:
– [3.78245636, -2.99673416e-03, 9.84730201e-06, -9.68129509e-09, 3.24372837e-12,
-1063.94356, 3.65767573]
– [3.28253784, 1.48308754e-03, -7.57966669e-07, 2.09470555e-10, -2.16717794e-14,
-1088.45772, 5.45323129]
transport:
model: gas
geometry: linear
diameter: 3.46
well-depth: 107.4
polarizability: 1.6
rotational-relaxation: 3.8
note: TPIS89
– name: OH
composition: {O: 1, H: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 3500.0]
data:
– [3.99201543, -2.40131752e-03, 4.61793841e-06, -3.88113333e-09, 1.3641147e-12,
3615.08056, -0.103925458]
– [3.09288767, 5.48429716e-04, 1.26505228e-07, -8.79461556e-11, 1.17412376e-14,
3858.657, 4.4766961]
transport:
model: gas
geometry: linear
diameter: 2.75
well-depth: 80.0
note: RUS 78
– name: H2O
composition: {H: 2, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 3500.0]
data:
– [4.19864056, -2.0364341e-03, 6.52040211e-06, -5.48797062e-09, 1.77197817e-12,
-3.02937267e+04, -0.849032208]
– [3.03399249, 2.17691804e-03, -1.64072518e-07, -9.7041987e-11, 1.68200992e-14,
-3.00042971e+04, 4.9667701]
transport:
model: gas
geometry: nonlinear
diameter: 2.6
well-depth: 572.4
dipole: 1.84
rotational-relaxation: 4.0
note: L 8/89
– 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]
transport:
model: gas
geometry: nonlinear
diameter: 3.46
well-depth: 107.4
rotational-relaxation: 1.0
note: L 5/89
– name: H2O2
composition: {H: 2, O: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 3500.0]
data:
– [4.27611269, -5.42822417e-04, 1.67335701e-05, -2.15770813e-08, 8.62454363e-12,
-1.77025821e+04, 3.43505074]
– [4.16500285, 4.90831694e-03, -1.90139225e-06, 3.71185986e-10, -2.87908305e-14,
-1.78617877e+04, 2.91615662]
transport:
model: gas
geometry: nonlinear
diameter: 3.46
well-depth: 107.4
rotational-relaxation: 3.8
note: L 7/88
– name: N2
composition: {N: 2}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 5000.0]
data:
– [3.298677, 1.4082404e-03, -3.963222e-06, 5.641515e-09, -2.444854e-12,
-1020.8999, 3.950372]
– [2.92664, 1.4879768e-03, -5.68476e-07, 1.0097038e-10, -6.753351e-15,
-922.7977, 5.980528]
transport:
model: gas
geometry: linear
diameter: 3.62
well-depth: 97.53
polarizability: 1.76
rotational-relaxation: 4.0
note: ‘121286’

reactions:
– equation: H2 + O2 => H + HO2 # Reaction 1
rate-constant: {A: 7.4e+05, b: 2.43, Ea: 5.35e+04}
– equation: ‘ H2 + M => H + H + M’ # Reaction 2
type: three-body
rate-constant: {A: 4.57e+19, b: -1.4, Ea: 105100}
efficiencies: {H2: 2.5, H2O: 12.0, H: 1.0, O: 1.0, OH: 1.0, O2: 1.0, N2: 1.0,
HO2: 1.0, H2O2: 1.0}
– equation: HO2 + H2 => H2O2 + H # Reaction 3
rate-constant: {A: 3.0e+06, b: 2, Ea: 21000}
– equation: H + O2 => OH + O # Reaction 4
rate-constant: {A: 2.45e+14, b: 0, Ea: 16800}
– equation: OH + O => H + O2 # Reaction 5
rate-constant: {A: 1.2e+13, b: 0, Ea: 690}
– equation: O + H2 => OH + H # Reaction 6
rate-constant: {A: 1.8e+10, b: 1, Ea: 8826}
– equation: OH + H => O + H2 # Reaction 7
rate-constant: {A: 8.0e+09, b: 1, Ea: 6760}
– equation: H2 + OH => H2O + H # Reaction 8
rate-constant: {A: 1.17e+09, b: 1.3, Ea: 3626}
– equation: H2O + H => H2 + OH # Reaction 9
rate-constant: {A: 5.09e+09, b: 1.3, Ea: 18588}
– equation: OH + OH => O + H2O # Reaction 10
rate-constant: {A: 6.0e+08, b: 1.3, Ea: 0}
– equation: O + H2O => OH + OH # Reaction 11
rate-constant: {A: 5.9e+09, b: 1.3, Ea: 17029}
– equation: H + O2 + M => HO2 + M # Reaction 12
type: three-body
rate-constant: {A: 1.8e+18, b: -0.8, Ea: 0}
efficiencies: {H2: 1, H2O: 6.5, N2: 0.4, O2: 0.4}
– equation: H + HO2 => OH + OH # Reaction 13
rate-constant: {A: 1.5e+14, b: 0, Ea: 1004}
– equation: H + HO2 => H2 + O2 # Reaction 14
rate-constant: {A: 2.5e+13, b: 0, Ea: 700}
– equation: OH + HO2 => H2O + O2 # Reaction 15
rate-constant: {A: 2.0e+13, b: 0, Ea: 1000}
– equation: HO2 + HO2 => H2O2 + O2 # Reaction 16
rate-constant: {A: 8.0e+13, b: 0, Ea: 0}
– equation: H2O2 + M => OH + OH + M # Reaction 17
type: three-body
rate-constant: {A: 1.3e+17, b: 0, Ea: 34500}
– equation: OH + OH + M => H2O2 + M # Reaction 18
type: three-body
rate-constant: {A: 9.86e+14, b: 0, Ea: -5070}
– equation: H2O2 + OH => H2O + HO2 # Reaction 19
rate-constant: {A: 1.0e+13, b: 0, Ea: 1800}
– equation: H2O + HO2 => H2O2 + OH # Reaction 20
rate-constant: {A: 2.86e+13, b: 0, Ea: 32790}
– equation: OH + H + M => H2O + M # Reaction 21
type: three-body
rate-constant: {A: 2.2e+22, b: -2, Ea: 0}
– equation: H + H + M => H2 + M # Reaction 22
type: three-body
rate-constant: {A: 1.8e+18, b: -1, Ea: 0}