cantera/test/data/copt_covdepsurf_example.yaml

description: |-
  Coverage-dependent thermodynamic data for testing
  CoverageDependentSurfPhase class implementation.
  NASA polynomial coefficients are extracted from K. Blondal,
  J. Jelic, E. Mazeau, F. Studt, R.H. West, and C.F. Goldsmith,
  "Computer-Generated Kinetics for Coupled Heterogeneous/Homogeneous
  Systems: A Case Study in Catalytic Combustion of Methane on
  Platinum.", Ind. Eng. Chem. Res. vol. 58, 17682–17691 (2019).
  Coverage-dependencies data among surface species are made-up values
  for the testing purpose.

cantera-version: 3.0.0
date: Thu, 13 Oct 2022 16:18:21 -0500

units: {length: cm, quantity: mol}

phases:
- name: covdep
  thermo: coverage-dependent-surface
  species: [Pt, OC_Pt, CO2_Pt, C_Pt, O_Pt]
  state:
    T: 500.0
    P: 1.01325e+05
    coverages: {Pt: 0.5, OC_Pt: 0.5, CO2_Pt: 0.0, C_Pt: 0.0, O_Pt: 0.0}
  site-density: 2.72e-09
  reference-state-coverage: 0.22

- name: ideal
  thermo: ideal-surface
  species: [Pt, OC_Pt, CO2_Pt, C_Pt, O_Pt]
  state:
    T: 500.0
    P: 1.01325e+05
    coverages: {Pt: 0.5, OC_Pt: 0.5, CO2_Pt: 0.0, C_Pt: 0.0, O_Pt: 0.0}
  site-density: 2.72e-09

species:
- name: Pt
  composition: {Pt: 1}
  thermo:
    model: NASA7
    temperature-ranges: [100.0, 1554.81, 5000.0]
    data:
    - [7.10129478e-03, -4.25609798e-05, 8.98507278e-08, -7.80169595e-11,
      2.32458299e-14, -0.876096726, -0.0311207473]
    - [0.16030291, -2.52239722e-04, 1.14183461e-07, -1.21476333e-11, 3.85825979e-16,
      -70.8116648, -0.909545048]
- name: OC_Pt
  composition: {Pt: 1, C: 1, O: 1}
  thermo:
    model: NASA7
    temperature-ranges: [100.0, 891.33, 5000.0]
    data:
    - [-1.38214121, 0.0375305409, -8.29758476e-05, 8.09701555e-08, -2.85470829e-11,
      -3.45176032e+04, 4.3544767]
    - [1.3809066, 8.0571901e-03, -4.6430896e-06, 8.91170699e-10, -5.90048361e-14,
      -3.43319289e+04, -4.85318015]
  coverage-dependencies:
    OC_Pt: {model: linear,
            units: {energy: eV, quantity: molec},
            enthalpy: 0.48,
            entropy: -0.031}
    CO2_Pt: {model: piecewise-linear,
             units: {energy: kJ, quantity: mol},
             enthalpy-low: 0.5e2, enthalpy-high: 1.0e2,
             enthalpy-change: 0.4,
             entropy-low: 0.1e2, entropy-high: -0.2e2,
             entropy-change: 0.4,
             heat-capacity-a: 0.02e-1, heat-capacity-b: -0.156e-1}
    C_Pt: {model: polynomial,
           units: {energy: J, quantity: mol},
           enthalpy-coefficients: [0.0, -3.86e4, 0.0, 4.2e5],
           entropy-coefficients: [0.8e3, 0.0, -1.26e4, 0.0]}
    O_Pt: {model: interpolative,
           units: {energy: kcal, quantity: mol},
           enthalpy-coverages: [0.0, 0.2, 0.4, 0.7, 0.9, 1.0],
           enthalpies: [0.0, 0.5, 1.0, 2.7, 3.5, 4.0],
           entropy-coverages: [0.0, 0.5, 1.0],
           entropies: [0.0, -0.7, -2.0]}
- name: CO2_Pt
  composition: {Pt: 1, C: 1, O: 2}
  thermo:
    model: NASA7
    temperature-ranges: [100.0, 953.59, 5000.0]
    data:
    - [3.09268931, 5.2927875e-03, 8.99447254e-06, -1.67129326e-08, 7.04909721e-12,
      -4.52128353e+04, -5.10056355]
    - [5.99803259, 2.27485222e-03, -6.81092723e-07, 1.34432446e-10, -1.11509701e-14,
      -4.61838262e+04, -21.1649844]
  coverage-dependencies:
    OC_Pt: {model: piecewise-linear,
            units: {energy: eV, quantity: molec},
            enthalpy-low: 0.1, enthalpy-high: 0.3,
            enthalpy-change: 0.5,
            entropy-low: -0.05, entropy-high: -0.1,
            entropy-change: 0.5}
    CO2_Pt: {model: linear,
             units: {energy: eV, quantity: molec},
             enthalpy: 0.43,
             entropy: -0.44}
- name: C_Pt
  composition: {Pt: 1, C: 1}
  thermo:
    model: NASA7
    temperature-ranges: [100.0, 1401.13, 5000.0]
    data:
    - [-0.604856973, 0.0110908327, -1.34369594e-05, 7.18238215e-09, -1.40685044e-12,
      6244.79345, 1.48480241]
    - [3.08076078, -6.87465602e-04, 5.17589597e-07, -9.73022048e-11, 6.24243898e-15,
      5335.31839, -17.0991414]
  coverage-dependencies:
    C_Pt: {model: interpolative,
           units: {energy: eV, quantity: molec},
           enthalpy-coverages: [0.0, 0.18, 0.67, 1.0],
           enthalpies: [0.0, 0.12, 0.70, 0.82],
           entropy-coverages: [0.0, 0.11, 0.33, 0.77, 1.0],
           entropies: [0.0, 0.05, -0.12, -0.40, -0.55],
           heat-capacity-a: 0.07e-3, heat-capacity-b: -0.21e-3}
    O_Pt: {model: linear,
           units: {energy: eV, quantity: molec},
           enthalpy: 0.12,
           entropy: 0.09}
- name: O_Pt
  composition: {Pt: 1, O: 1}
  thermo:
    model: NASA7
    temperature-ranges: [100.0, 888.26, 5000.0]
    data:
    - [-0.759013067, 0.0189868498, -3.82473745e-05, 3.43558395e-08, -1.13974372e-11,
      -1.72389494e+04, 1.76017396]
    - [1.89893619, 2.03295425e-03, -1.19976574e-06, 2.32680659e-10, -1.53508282e-14,
      -1.75144954e+04, -9.6410408]
  coverage-dependencies:
    O_Pt: {model: polynomial,
           units: {energy: eV, quantity: molec},
           enthalpy-coefficients: [0.14, -1.74, 0.0, 2.11],
           entropy-coefficients: [0.07, 0.0, -0.0145, 0.023]}