description: |-
  This file contains data for calcination of CaCO3 - generated by R. Mikael Larsen

units: {length: m, quantity: mol, activation-energy: J/mol}

phases:
- name: gas
  thermo: ideal-gas
  elements: [O, H, C, N, Ar]
  species:
  - gri30.yaml/species: [H2, H, O, O2, OH, H2O, HO2, H2O2, C, CH, CH2, CH2(S),
      CH3, CH4, CO, CO2, HCO, CH2O, CH2OH, CH3O, CH3OH, C2H, C2H2, C2H3,
      C2H4, C2H5, C2H6, HCCO, CH2CO, HCCOH, AR, N2]
  skip-undeclared-elements: true
  kinetics: gas
  reactions:
  - gri30.yaml/reactions: declared-species
  transport: mixture-averaged
  state:
    T: 900.0
    P: 1.01325e+05
    X: {CO2: 0.01, N2: 0.99 }
- name: CaCO3_s
  thermo: fixed-stoichiometry
  elements: [Ca, C, O]
  species: [CaCO3]
  state:
    T: 900.0
    P: 1.01325e+05
- name: CaO_s
  thermo: fixed-stoichiometry
  elements: [Ca, O]
  species: [CaO]
  state:
    T: 900.0
    P: 1.01325e+05
- name: CaO_surf
  thermo: ideal-surface
  adjacent-phases: [gas, CaO_s, CaCO3_s]
  elements: [Ca, O, C]
  species: [CaO(S), CaCO3(S), CO2(S)]
  kinetics: surface
  reactions: all
  state:
    T: 900.0
    coverages: {CaO(S): 0.5, CaCO3(S): 0.5}
  site-density: 2.7063e-05

species:
- name: CaCO3
  composition: {Ca: 1, C: 1, O: 3}
  thermo:
    model: NASA9
    temperature-ranges: [200.0, 1500.0]
    data:
    - [137111, 0, 9.80617, 0.005493, 0, 0, 0, -147921, -46.1554]
  equation-of-state:
    model: constant-volume
    density: 2.71 g/cm^3
- name: CaO
  composition: {Ca: 1, O: 1}
  thermo:
    model: NASA9
    temperature-ranges: [200.0, 1500.0]
    data:
    - [-101061, 0, 6.04244, 0.000526, -8.72378E-09, 0, 0, -78547.5, -30.5564]
  equation-of-state:
    model: constant-volume
    density: 2.71 g/cm^3
- name: CaO(S)
  composition: {Ca: 1, O: 1}
  sites: 1.0
  thermo:
    model: NASA9
    temperature-ranges: [200.0, 1500.0]
    data:
    - [-101061, 0, 6.04244, 0.000526, -8.72378E-09, 0, 0, -78547.5, -30.5564]
- name: CaCO3(S)
  composition: {Ca: 1, C: 1, O: 3}
  sites: 1.0
  thermo:
    model: NASA9
    temperature-ranges: [200.0, 1500.0]
    data:
    - [137111, 0, 9.80617, 0.005493, 0, 0, 0, -147921, -46.1554]
- name: CO2(S)
  composition: {C: 1, O: 2}
  sites: 1.0
  thermo:
    model: NASA7
    temperature-ranges: [300.0, 1000.0, 3000.0]
    data:
    - [0.469, 6.2662e-03, 0.0, 0.0, 0.0, -5.04587e+04, -4.555]
    - [0.469, 6.266e-03, 0.0, 0.0, 0.0, -5.04587e+04, -4.555]

reactions:
- equation: CO2 + CaO(S) <=> CO2(S) + CaO  # Reaction 2 adsorption
  rate-constant: {A: 2e+8, b: 0.5, Ea: 0}
- equation: CaCO3(S) <=> CO2(S) + CaO  # Reaction 3
  rate-constant: {A: 3.7e+21, b: 0, Ea: 170000}
- equation: CaCO3(S) + CO2 <=> CaCO3 + CO2(S) # Reaction 6 adsorption
  rate-constant: {A: 2e+8, b: 0.5, Ea: 0}