93 lines
2.6 KiB
YAML
93 lines
2.6 KiB
YAML
phases:
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- name: gas
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thermo: ideal-gas
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species: [{gas-species: all}]
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state: {T: 900 K, P: 1 atm, X: {H2: 0.4, Ar: 0.6}}
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- name: Pt-surf
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thermo: ideal-surface
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kinetics: surface
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species: [{Pt-surf-species: all}]
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site-density: 2.7063e-9 mol/cm^2
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state: {T: 900 K, P: 1 atm, coverages: {Pt(s): 0.5, H(s): 0.4, O(s): 0.1}}
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- name: TPB
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thermo: edge
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species: [{tpb-species: [(tpb)]}]
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site-density: 5e-17 mol/cm
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state: {T: 1073.15 K, P: 1 atm, coverages: {(tpb): 1.0}}
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gas-species:
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- name: H2
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composition: {H: 2}
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thermo:
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model: NASA7
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temperature-ranges: [200.0, 1000.0, 3500.0]
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data:
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- [2.34433112, 0.00798052075, -1.9478151e-05, 2.01572094e-08, -7.37611761e-12,
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-917.935173, 0.683010238]
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- [3.3372792, -4.94024731e-05, 4.99456778e-07, -1.79566394e-10, 2.00255376e-14,
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-950.158922, -3.20502331]
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- name: H
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composition: {H: 1}
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thermo:
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model: NASA7
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temperature-ranges: [200.0, 1000.0, 3500.0]
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data:
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- [2.5, 7.05332819e-13, -1.99591964e-15, 2.30081632e-18, -9.27732332e-22,
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25473.6599, -0.446682853]
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- [2.50000001, -2.30842973e-11, 1.61561948e-14, -4.73515235e-18, 4.98197357e-22,
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25473.6599, -0.446682914]
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- name: Ar
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composition: {Ar: 1}
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thermo:
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model: NASA7
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temperature-ranges: [300.0, 5000.0]
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data:
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- [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.366]
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Pt-surf-species:
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- name: Pt(s)
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composition: {Pt: 1}
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thermo:
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model: constant-cp
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- name: H(s)
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composition: {H: 1, Pt: 1}
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thermo:
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model: NASA7
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temperature-ranges: [300, 1000, 3000]
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data:
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- [-1.3029877E+00, 5.4173199E-03, 3.1277972E-07, -3.2328533E-09,
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1.1362820E-12, -4.2277075E+03, 5.8743238E+00]
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- [1.0696996E+00, 1.5432230E-03, -1.5500922E-07, -1.6573165E-10,
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3.8359347E-14, -5.0546128E+03, -7.1555238E+00]
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- name: O(s)
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composition: {O: 1, Pt: 1}
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thermo:
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model: NASA7
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temperature-ranges: [300, 1000, 3000]
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data:
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- [-9.4986904E-01, 7.4042305E-03, -1.0451424E-06, -6.1120420E-09,
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3.3787992E-12, -1.3209912E+04, 3.6137905E+00]
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- [1.9454180E+00, 9.1761647E-04, -1.1226719E-07, -9.9099624E-11,
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2.4307699E-14, -1.4005187E+04, -1.1531663E+01]
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tpb-species:
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- name: (tpb)
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composition: {}
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thermo:
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model: constant-cp
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reactions:
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- equation: H2 + 2 Pt(s) => 2 H(s)
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rate-constant: {A: 4.4579e10 cm^3/mol/s, b: 0.5, Ea: 0.0}
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orders: {H2: 1.0, Pt(s): 1.0}
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- equation: 2 H(s) => H2 + 2 Pt(s)
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rate-constant: {A: 3.7e21 cm^2/mol/s, b: 0, Ea: 67400 J/mol}
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coverage-dependencies: {H(s): {a: 0, m: 0, E: -6000 J/mol}}
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- equation: H + Pt(s) => H(s)
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sticking-coefficient: [1.0, 0.0, 0.0]
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