cantera/test/data/thermo-models.yaml

phases:
- name: NaCl(s)
  thermo: fixed-stoichiometry
  species: [NaCl(s)]
  # specification of density was moved to the species object
  state: {T: 300.0, P: 1 atm}

- name: KCl(s)
  thermo: fixed-stoichiometry
  species: [KCl(s)]
  state: {T: 300.0, P: 1 atm}

- name: liquid-water
  thermo: water-IAPWS95
  transport: water
  species: [H2O(l)]

- name: Li-fixed
  thermo: fixed-chemical-potential
  species: [Li]
  chemical-potential: -2.3e7 J/kmol

- name: molten-salt-Margules
  thermo: Margules
  species: [KCl(l), LiCl(l)]
  state: {T: 900, P: 101325, X: {KCl(l): 0.3, LiCl(l): 0.7}}
  units: {quantity: gmol}
  interactions:
  - species: [KCl(l), LiCl(l)]
    excess-enthalpy: [-17570, -377]
    excess-entropy: [-7.627, 4.958]

- name: ideal-molal-aqueous
  thermo: ideal-molal-solution
  species:
  - {ideal-molal-fake-species: all}
  standard-concentration-basis: solvent-molar-volume
  cutoff:
    model: polyexp
    gamma_o: 0.0001
    gamma_k: 10.0
    X_o: 0.2
    c_0: 0.05
    slope_f: 0.6
    slope_g: 0.0
  state:
    T: 298.15
    P: 1 atm
    molalities: {CH4(aq): 0.01, H2S(aq): 0.03, CO2(aq): 0.1}

- name: debye-huckel-B-dot-ak
  thermo: Debye-Huckel
  species: [{dh-electrolyte-species: all}]
  activity-data:
    model: B-dot-with-variable-a
    A_Debye: 1.172576 kg^0.5/gmol^0.5
    B_Debye: 3.2864e9 kg^0.5/gmol^0.5/m
    B-dot: 0.0410
    max-ionic-strength: 50.0
    default-ionic-radius: 4.0 angstrom
  state:
    T: 300 K
    P: 1 atm
    M: {Na+: 9.3549, Cl-: 9.3549, H+: 1.0499E-8, OH-: 1.3765E-6, NaCl(aq): 0.98492}

- name: debye-huckel-beta_ij
  thermo: Debye-Huckel
  species: [{dh-electrolyte-species: all}]
  activity-data:
    model: beta_ij
    max-ionic-strength: 3.0
    use-Helgeson-fixed-form: true
    default-ionic-radius: 3.042843 angstrom
    beta:
    - species: [H+, Cl-]
      beta: 0.27
    - species: [Na+, Cl-]
      beta: 0.15
    - species: [Na+, OH-]
      beta: 0.06
  state:
    T: 300 K
    P: 1 atm
    M: {Na+: 3.0, Cl-: 3.0, H+: 1.0499E-8, OH-: 1.3765E-6, NaCl(aq): 0.98492}

- name: ions-from-neutral-molecule
  thermo: ions-from-neutral-molecule
  neutral-phase: KCl-neutral
  species: [{ions-from-neutral-species: all}]
  state: {T: 500, P: 2 bar, X: {K+: 0.1, Cl-: 0.1}}

- name: KCl-neutral
  species: [KCl(l)]
  thermo: Margules

- name: IdealSolnGas-gas
  thermo: ideal-gas-VPSS
  species: [{gas-species: [H2O, H2, O2]}]
  state: {T: 400, P: 5 atm, X: {H2: 0.01, O2: 0.99}}

- name: IdealSolnGas-liquid
  thermo: ideal-solution-VPSS
  standard-concentration-basis: unity
  species: [Li(l)]

- name: Redlich-Kister-LiC6
  thermo: Redlich-Kister
  species: [Li(C6), V(C6)]
  interactions:
  - species: [Li(C6), V(C6)]
    excess-enthalpy: [-3.268e+06, 3.955e+06, -4.573e+06, 6.147e+06, -3.339e+06,
                      1.117e+07, 2.997e+05, -4.866e+07, 1.362e+05, 1.373e+08,
                      -2.129e+07, -1.722e+08, 3.956e+07, 9.302e+07, -3.280e+07]
    excess-entropy: [0.0]

- name: MaskellSolidSoln
  thermo: Maskell-solid-solution
  species: [H(s), He(s)]
  excess-enthalpy: 5 J/mol
  state: {T: 298, P: 1 atm, X: {H(s): 0.3, He(s): 0.7}}
  product-species: H(s)

- name: HMW-NaCl-electrolyte
  species: [{HMW-species: [H2O(L), Cl-, H+, Na+, OH-]}]
  thermo: HMW-electrolyte
  state:
    T: 423.15
    P: 101325
    molalities: {Na+: 6.0997, Cl-: 6.0996986044628, H+: 2.1628e-9, OH-: 1.3977e-6}
  activity-data:
    temperature-model: complex # "constant" or "linear" are the other options
    A_Debye: 1.175930 kg^0.5/gmol^0.5
    interactions: &hmw-ineractions
    - species: [Na+, Cl-]
      beta0: [0.0765, 0.008946, -3.3158E-6, -777.03, -4.4706]
      beta1: [0.2664, 6.1608E-5, 1.0715E-6, 0.0, 0.0]
      beta2: [0.0, 0.0, 0.0, 0.0, 0.0]
      Cphi: [0.00127, -4.655E-5, 0.0, 33.317, 0.09421]
      alpha1: 2.0
    - species: [H+, Cl-]
      beta0: [0.1775]
      beta1: [0.2945]
      beta2: [0.0]
      Cphi: [0.0008]
      alpha1: 2.0
    - species: [Na+, OH-]
      beta0: 0.0864
      beta1: 0.253
      beta2: 0.0
      Cphi: 0.0044
      alpha1: 2.0
      alpha2: 0.0
    - {species: [Cl-, OH-], theta: -0.05}
    - {species: [Na+, Cl-, OH-], psi: -0.006}
    - {species: [Na+, H+], theta: 0.036}
    - {species: [Cl-, Na+, H+], psi: [-0.004]}

- name: HMW-NaCl-HKFT
  species:
  - {HMW-species: [H2O(L)]}
  - {HKFT-species: [Na+, Cl-, H+, OH-]}
  thermo: HMW-electrolyte
  state:
    T: 323.15
    P: 101325
    molalities: {Na+: 6.0954, Cl-: 6.0954, H+: 2.1628e-9, OH-: 1.3977e-6}
  activity-data:
    temperature-model: complex # "constant" or "linear" are the other options
    A_Debye: variable
    interactions: *hmw-ineractions

- name: CO2-RK
  species: [{rk-species: [CO2, H2O, H2]}]
  thermo: Redlich-Kwong
  state: {T: 300, P: 200 atm, mole-fractions: {CO2: 0.9998, H2O: 0.0002}}

- name: nitrogen
  species: [N2]
  thermo: pure-fluid
  pure-fluid-name: nitrogen

- name: const-density
  thermo: constant-density
  density: 0.7 g/cm^3
  species: [NaCl(s), KCl(s)]
  state: {T: 320, P: 1 atm}

- name: IdealSolidSolnPhase
  thermo: ideal-condensed
  standard-concentration-basis: unity
  species: [{ISSP-species: all}]
  state: {T: 500, P: 2 bar, X: {sp1: 0.1, sp2: 0.89, sp3: 0.01}}


species:
- name: NaCl(s)
  composition: {Na: 1, Cl: 1}
  thermo:
    model: Shomate
    temperature-ranges: [250, 1075]
    data:
    - [50.72389, 6.672267, -2.517167, 10.15934, -0.200675, -427.2115, 130.3973]
  equation-of-state:
    model: constant-volume
    # For constant density, specify either (mass) "density", "molar-density", or
    # "molar-volume"
    density: 2.165 g/cm^3

- name: KCl(s)
  composition: {K: 1, Cl: 1}
  thermo:
    model: NASA7
    temperature-ranges: [300, 1000]
    data:
    - [5.3934311E+00, 2.6535242E-03, 9.6075655E-07, -5.0251843E-09,
       4.0721228E-12, -5.4248389E+04, -2.1596814E+01]
  equation-of-state:
    model: constant-volume
    molar-volume: 0.0376521717 L/mol

- name: H2O(l)
  composition: {H: 2, O: 1}

- name: Li
  composition: {Li: 1}

- name: KCl(l)
  composition: {K: 1, Cl: 1}
  thermo:
    model: Shomate
    temperature-ranges: [700, 2000]
    data:
    - [73.59698, 0.0, 0.0, 0.0, 0.0, -443.7341, 175.7209]
  equation-of-state:
    model: constant-volume
    molar-volume: 37.57 cm^3/gmol

- name: LiCl(l)
  composition: {Li: 1, Cl: 1}
  thermo:
    model: Shomate
    temperature-ranges: [700, 2000]
    data:
    - [73.18025, -9.047232, -0.316390, 0.079587, 0.013594, -417.1314, 157.6711]
  equation-of-state:
    model: constant-volume
    molar-volume: 20.304 cm^3/gmol

- name: Li(l)
  composition: {Li: 1}
  thermo:
    model: Shomate
    temperature-ranges: [298, 700, 3000]
    data:
    - [26.3072, 30.4657, -69.1692, 44.1951, 0.0776, -6.0337, 59.8106]
    - [22.6832, 10.476, -6.5428, 1.3255, 0.8783, -2.0426, 62.8859]
  equation-of-state:
    model: density-temperature-polynomial
    units: {mass: g, length: cm}
    data: [0.536504, -1.04279e-4, 3.84825e-9, -5.2853e-12]

- name: Li(C6)
  composition: {C: 6, Li: 1}
  thermo:
    model: constant-cp
    h0: -11.65 kJ/mol
  equation-of-state:
    model: constant-volume
    molar-volume: 0.036 m^3/kmol

- name: V(C6)
  composition: {C: 6}
  thermo:
    model: constant-cp
  equation-of-state:
    model: constant-volume
    molar-volume: 0.036 m^3/kmol

- name: H(s)
  composition: {H: 1, He: 2}
  thermo:
    model: constant-cp
  equation-of-state:
    model: constant-volume
    molar-volume: 0.005 m^3/kmol

- name: He(s)
  composition: {He: 1}
  thermo:
    model: constant-cp
    h0: 1000
  equation-of-state:
    model: constant-volume
    molar-volume: 0.01 m^3/kmol

- name: N2
  composition: {N: 2}
  thermo:
    model: NASA7
    temperature-ranges: [300.0, 1000.0, 5000.0]
    data:
    - [3.298677, 0.0014082404, -3.963222e-06, 5.641515e-09, -2.444854e-12,
      -1020.8999, 3.950372]
    - [2.92664, 0.0014879768, -5.68476e-07, 1.0097038e-10, -6.753351e-15,
      -922.7977, 5.980528]


ideal-molal-fake-species:
# Fake thermo data (GRI 3.0 coefficients for H2)
- name: H2O(l)
  composition: {H: 2, O: 1}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0]
    data:
    - [2.34433112, 0.00798052075, -1.9478151e-05, 2.01572094e-08, -7.37611761e-12,
      -917.935173, 0.683010238]
  equation-of-state:
    model: constant-volume
    molar-volume: 1.5
- name: CO2(aq)
  composition: {C: 1, O: 2}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0]
    data:
    - [2.34433112, 0.00798052075, -1.9478151e-05, 2.01572094e-08, -7.37611761e-12,
      -917.935173, 0.683010238]
  equation-of-state:
    model: constant-volume
    molar-volume: 1.3
- name: H2S(aq)
  composition: {H: 2, S: 1}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0]
    data:
    - [2.34433112, 0.00798052075, -1.9478151e-05, 2.01572094e-08, -7.37611761e-12,
      -917.935173, 0.683010238]
  equation-of-state:
    model: constant-volume
    molar-volume: 0.1
- name: CH4(aq)
  composition: {C: 1, H: 4}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0]
    data:
    - [2.34433112, 0.00798052075, -1.9478151e-05, 2.01572094e-08, -7.37611761e-12,
      -917.935173, 0.683010238]
  equation-of-state:
    model: constant-volume
    molar-volume: 0.1


dh-electrolyte-species:
- name: H2O(l)
  composition: {H: 2, O: 1}
  equation-of-state:
    model: water-IAPWS95
- name: Na+
  composition: {Na: 1, E: -1}
  thermo:
    model: piecewise-Gibbs
    h0: -240.34 kJ/mol
    dimensionless: true
    data: {298.15: -103.98186, 333.15: -103.98186}
  equation-of-state:
    model: constant-volume
    molar-volume: 1.3
  ionic-radius: 4 Å
- name: Cl-
  composition: {Cl: 1, E: 1}
  thermo:
    model: piecewise-Gibbs
    h0: -167.08 kJ/mol
    dimensionless: true
    data: {298.15: -74.20664, 333.15: -74.20664}
  equation-of-state:
    model: constant-volume
    molar-volume: 1.3
  ionic-radius: 3.0 angstrom
- name: H+
  composition: {H: 1, E: -1}
  thermo:
    model: piecewise-Gibbs
    h0: 0
    dimensionless: true
    data: {298.15: 0, 333.15: 0}
  equation-of-state:
    model: constant-volume
    molar-volume: 0.0
  ionic-radius: 9e-10 m
- name: OH-
  composition: {O: 1, H: 1, E: 1}
  thermo:
    model: piecewise-Gibbs
    h0: -230.015 kJ/mol
    dimensionless: true
    data: {298.15: -91.50963, 333.15: -85.0}
  equation-of-state:
    model: constant-volume
    molar-volume: 1.3
  ionic-radius: 3.5 angstrom
- name: NaCl(aq)
  composition: {Na: 1, Cl: 1}
  thermo:
    model: piecewise-Gibbs
    h0: -96.03E3 cal/mol
    dimensionless: true
    data: {298.15: -174.5057463, 333.15: -174.5057463}
  equation-of-state:
    model: constant-volume
    molar-volume: 1.3
  electrolyte-species-type: weak-acid-associated
  weak-acid-charge: -1.0

ions-from-neutral-species:
- name: K+
  composition: {K: 1, E: -1}
  equation-of-state:
    model: ions-from-neutral-molecule
    multipliers: {KCl(l): 1.2}
- name: Cl-
  composition: {Cl: 1, E: 1}
  equation-of-state:
    special-species: true
    model: ions-from-neutral-molecule
    multipliers: {KCl(l): 1.5}

gas-species:
- name: H2
  composition: {H: 2}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0, 3500.0]
    data:
    - [2.34433112, 0.00798052075, -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]
  equation-of-state:
    model: ideal-gas
- name: H2O
  composition: {H: 2, O: 1}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0, 3500.0]
    data:
    - [4.19864056, -0.0020364341, 6.52040211e-06, -5.48797062e-09, 1.77197817e-12,
      -30293.7267, -0.849032208]
    - [3.03399249, 0.00217691804, -1.64072518e-07, -9.7041987e-11, 1.68200992e-14,
      -30004.2971, 4.9667701]
- name: O2
  composition: {O: 2}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0, 3500.0]
    data:
    - [3.78245636, -0.00299673416, 9.84730201e-06, -9.68129509e-09, 3.24372837e-12,
      -1063.94356, 3.65767573]
    - [3.28253784, 0.00148308754, -7.57966669e-07, 2.09470555e-10, -2.16717794e-14,
      -1088.45772, 5.45323129]

rk-species:
- name: H2
  composition: {H: 2}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0, 3500.0]
    data:
    - [2.34433112, 0.00798052075, -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]
  equation-of-state:
    model: Redlich-Kwong
    units: {length: cm, pressure: bar, quantity: mol}
    a: [3.0e+08, -3.30e+06]
    b: 31.0
- name: H2O
  composition: {H: 2, O: 1}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0, 3500.0]
    data:
    - [4.19864056, -0.0020364341, 6.52040211e-06, -5.48797062e-09, 1.77197817e-12,
      -30293.7267, -0.849032208]
    - [3.03399249, 0.00217691804, -1.64072518e-07, -9.7041987e-11, 1.68200992e-14,
      -30004.2971, 4.9667701]
  equation-of-state:
    model: Redlich-Kwong
    a: [1.7458e+08 bar*cm^6/mol^2*K^0.5, -8.0e+04 bar*cm^6/mol^2*K^-0.5]
    b: 18.18 cm^3/mol
    binary-a:
      H2: [4 bar*cm^6/mol^2*K^0.5, 40 bar*cm^6/mol^2*K^-0.5]
      CO2: 7.897e7 bar*cm^6/mol^2*K^0.5
- name: CO2
  composition: {C: 1, O: 2}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0, 3500.0]
    data:
    - [2.35677352, 0.00898459677, -7.12356269e-06, 2.45919022e-09, -1.43699548e-13,
      -48371.9697, 9.90105222]
    - [3.85746029, 0.00441437026, -2.21481404e-06, 5.23490188e-10, -4.72084164e-14,
      -48759.166, 2.27163806]
  equation-of-state:
    model: Redlich-Kwong
    units: {length: cm, pressure: bar, quantity: mol}
    a: [7.54e7, -4.13e4]
    b: 27.80


HMW-species:
- name: H2O(L)
  composition: {H: 2, O: 1}
  thermo:
    model: NASA7
    temperature-ranges: [273.15, 600]
    data:
    - [7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06,
       2.781789810E-09, -4.188654990E+04, -2.882801370E+02]
  equation-of-state:
    model: water-IAPWS95

- name: Na+
  composition: {Na: 1, E: -1}
  thermo:
    model: piecewise-Gibbs
    reference-pressure: 1 bar
    h0: 0.0
    dimensionless: true
    data: {298.15: -125.5213, 333.15: -125.5213}
  equation-of-state:
    model: constant-volume
    molar-volume: 1.3

- name: Cl-
  composition: {Cl: 1, E: 1}
  thermo:
    model: piecewise-Gibbs
    reference-pressure: 1 bar
    h0: 0.0
    dimensionless: true
    data: {298.15: -52.8716, 333.15: -52.8716}
  equation-of-state:
    reference-pressure: 1 bar
    model: constant-volume
    molar-volume: 1.3

- name: H+
  composition: {H: 1, E: -1}
  thermo:
    model: piecewise-Gibbs
    reference-pressure: 1 bar
    h0: 0.0
    dimensionless: true
    data: {298.15: 0, 333.15: 0}
  equation-of-state:
    model: constant-volume
    molar-volume: 1.3

- name: OH-
  composition: {O: 1, H: 1, E: 1}
  thermo:
    model: piecewise-Gibbs
    reference-pressure: 1 bar
    h0: 0.0
    dimensionless: true
    data: {298.15: -91.523, 333.15: -91.523}
  equation-of-state:
    model: constant-volume
    molar-volume: 1.3


HKFT-species:
- name: Na+
  composition: {Na: 1, E: -1}
  equation-of-state:
    model: HKFT
    h0: -57433. cal/gmol
    s0: 13.96 cal/gmol/K
    a: [0.1839 cal/gmol/bar, -228.5 cal/gmol, 3.256 cal*K/gmol/bar, -27260. cal*K/gmol]
    c: [18.18 cal/gmol/K, -29810. cal*K/gmol]
    omega: 33060 cal/gmol

- name: Cl-
  composition: {Cl: 1, E: 1}
  equation-of-state:
    model: HKFT
    units: {energy: cal, quantity: mol, pressure: bar}
    g0: -31379
    s0: 13.56
    a: [0.4032, 480.1, 5.563, -28470.]
    c: [-4.4, -57140.]
    omega: 145600.

- name: H+
  composition: {H: 1, E: -1}
  equation-of-state:
    model: HKFT
    g0: 0
    s0: 0
    a: [0, 0, 0, 0]
    c: [0, 0]
    omega: 0

- name: OH-
  composition: {O: 1, H: 1, E: 1}
  equation-of-state:
    model: HKFT
    units: {energy: cal, quantity: mol, pressure: bar}
    g0: -37595.
    h0: -54977.
    s0: -2.56
    a: [0.12527, 7.38, 1.8423, -27821]
    c: [4.15, -103460.]
    omega: 172460.


ISSP-species:
- name: sp1
  composition: {C: 2, H: 2}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0]
    data:
    - [3.78245636, -0.00299673416, 9.84730201e-06, -9.68129509e-09, 3.24372837e-12,
      -1063.94356, 3.65767573]
  equation-of-state:
    model: constant-volume
    molar-volume: 1.5
- name: sp2
  composition: {C: 1}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0]
    data:
    - [4.19864056, -0.0020364341, 6.52040211e-06, -5.48797062e-09, 1.77197817e-12,
      -30293.7267, -0.849032208]
  equation-of-state:
    model: constant-volume
    molar-volume: 1.3
- name: sp3
  composition: {H: 2}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0]
    data:
    - [2.34433112, 0.00798052075, -1.9478151e-05, 2.01572094e-08, -7.37611761e-12,
      -917.935173, 0.683010238]
  equation-of-state:
    model: constant-volume
    molar-volume: 0.1