generator: ctml2yaml
cantera-version: 2.6.0a2
date: Sat, 15 May 2021 14:47:11 -0400
input-files: [test/data/debye-huckel-all.xml]

phases:
- name: debye-huckel-dilute
  elements: [O, H, C, E, Fe, Si, N, Na, Cl]
  species:
  - species_waterSolution: [H2O(L), Na+, Cl-, H+, OH-, NaCl(aq), NaOH(aq), SiO2(aq),
      NaH3SiO4(aq), H3SiO4-]
  thermo: Debye-Huckel
  activity-data:
    model: dilute-limit
    A_Debye: 1.172576 kg^0.5/gmol^0.5
    B_Debye: 3.28640E9 kg^0.5/gmol^0.5/m
    max-ionic-strength: 3.0
    use-Helgeson-fixed-form: true
    default-ionic-radius: 3.5 angstrom
  state: {T: 300.0 K, P: 1.01325e+05 Pa, molalities: {Na+: 9.3549, Cl-: 9.3549, H+: 1.0499e-08,
      OH-: 1.3765e-06, NaCl(aq): 0.98492, NaOH(aq): 3.8836e-06, NaH3SiO4(aq): 6.8798e-05,
      SiO2(aq): 3.0179e-05, H3SiO4-: 1.0231e-06}}
- name: debye-huckel-dilute-IAPWS
  elements: [O, H, C, E, Fe, Si, N, Na, Cl]
  species:
  species:
  - water_IAPWS: [H2O(L)]
  - species_waterSolution: [Na+, Cl-, H+, OH-, NaCl(aq), NaOH(aq), SiO2(aq),
      NaH3SiO4(aq), H3SiO4-]
  thermo: Debye-Huckel
  activity-data:
    model: dilute-limit
    A_Debye: variable
    B_Debye: 3.28640E9 kg^0.5/gmol^0.5/m
    max-ionic-strength: 3.0
    use-Helgeson-fixed-form: true
    default-ionic-radius: 3.5 angstrom
  state: {T: 300.0 K, P: 1.01325e+05 Pa, molalities: {Na+: 9.3549, Cl-: 9.3549, H+: 1.0499e-08,
      OH-: 1.3765e-06, NaCl(aq): 0.98492, NaOH(aq): 3.8836e-06, NaH3SiO4(aq): 6.8798e-05,
      SiO2(aq): 3.0179e-05, H3SiO4-: 1.0231e-06}}
- name: debye-huckel-B-dot-ak
  elements: [O, H, C, E, Fe, Si, N, Na, Cl]
  species:
  - species_waterSolution: [H2O(L), Na+, Cl-, H+, OH-, NaCl(aq), NaOH(aq), SiO2(aq),
      NaH3SiO4(aq), H3SiO4-]
  thermo: Debye-Huckel
  activity-data:
    model: B-dot-with-variable-a
    A_Debye: 1.172576 kg^0.5/gmol^0.5
    B_Debye: 3.28640E9 kg^0.5/gmol^0.5/m
    max-ionic-strength: 50.0
    B-dot: 0.041
    default-ionic-radius: 4.0 angstrom
  state: {T: 300.0 K, P: 1.01325e+05 Pa, molalities: {Na+: 9.3549, Cl-: 9.3549, H+: 1.0499e-08,
      OH-: 1.3765e-06, NaCl(aq): 0.98492, NaOH(aq): 3.8836e-06, NaH3SiO4(aq): 6.8798e-05,
      SiO2(aq): 3.0179e-05, H3SiO4-: 1.0231e-06}}
- name: debye-huckel-B-dot-ak-IAPWS
  elements: [O, H, C, E, Fe, Si, N, Na, Cl]
  species:
  - water_IAPWS: [H2O(L)]
  - species_waterSolution: [Na+, Cl-, H+, OH-, NaCl(aq), NaOH(aq), SiO2(aq),
      NaH3SiO4(aq), H3SiO4-]
  thermo: Debye-Huckel
  activity-data:
    model: B-dot-with-variable-a
    A_Debye: variable
    B_Debye: 3.28640E9 kg^0.5/gmol^0.5/m
    max-ionic-strength: 50.0
    B-dot: 0.041
    default-ionic-radius: 4.0 angstrom
  state: {T: 300.0 K, P: 1.01325e+05 Pa, molalities: {Na+: 9.3549, Cl-: 9.3549, H+: 1.0499e-08,
      OH-: 1.3765e-06, NaCl(aq): 0.98492, NaOH(aq): 3.8836e-06, NaH3SiO4(aq): 6.8798e-05,
      SiO2(aq): 3.0179e-05, H3SiO4-: 1.0231e-06}}
- name: debye-huckel-B-dot-a
  elements: [O, H, C, E, Fe, Si, N, Na, Cl]
  species:
  - species_waterSolution: [H2O(L), Na+, Cl-, H+, OH-, NaCl(aq), NaOH(aq), SiO2(aq),
      NaH3SiO4(aq), H3SiO4-]
  thermo: Debye-Huckel
  activity-data:
    model: B-dot-with-common-a
    A_Debye: 1.172576 kg^0.5/gmol^0.5
    B_Debye: 3.28640E9 kg^0.5/gmol^0.5/m
    max-ionic-strength: 50.0
    B-dot: 0.0
    default-ionic-radius: 3.5 angstrom
  state: {T: 300.0 K, P: 1.01325e+05 Pa, molalities: {Na+: 9.3549, Cl-: 9.3549, H+: 1.0499e-08,
      OH-: 1.3765e-06, NaCl(aq): 0.98492, NaOH(aq): 3.8836e-06, NaH3SiO4(aq): 6.8798e-05,
      SiO2(aq): 3.0179e-05, H3SiO4-: 1.0231e-06}}
- name: debye-huckel-B-dot-a-IAPWS
  elements: [O, H, C, E, Fe, Si, N, Na, Cl]
  species:
  - water_IAPWS: [H2O(L)]
  - species_waterSolution: [Na+, Cl-, H+, OH-, NaCl(aq), NaOH(aq), SiO2(aq),
      NaH3SiO4(aq), H3SiO4-]
  thermo: Debye-Huckel
  activity-data:
    model: B-dot-with-common-a
    A_Debye: variable
    B_Debye: 3.28640E9 kg^0.5/gmol^0.5/m
    max-ionic-strength: 50.0
    B-dot: 0.0
    default-ionic-radius: 3.5 angstrom
  state: {T: 300.0 K, P: 1.01325e+05 Pa, molalities: {Na+: 9.3549, Cl-: 9.3549, H+: 1.0499e-08,
      OH-: 1.3765e-06, NaCl(aq): 0.98492, NaOH(aq): 3.8836e-06, NaH3SiO4(aq): 6.8798e-05,
      SiO2(aq): 3.0179e-05, H3SiO4-: 1.0231e-06}}
- name: debye-huckel-pitzer-beta_ij
  elements: [O, H, C, E, Fe, Si, N, Na, Cl]
  species:
  - species_waterSolution: [H2O(L), Na+, Cl-, H+, OH-, NaCl(aq), NaOH(aq), NaH3SiO4(aq),
      SiO2(aq), H3SiO4-]
  thermo: Debye-Huckel
  activity-data:
    model: Pitzer-with-beta_ij
    A_Debye: 1.172576 kg^0.5/gmol^0.5
    B_Debye: 3.28640E9 kg^0.5/gmol^0.5/m
    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: 300.0 K, P: 1.01325e+05 Pa, molalities: {Na+: 3.0, Cl-: 3.0, H+: 1.0499e-08,
      OH-: 1.3765e-06, NaCl(aq): 0.98492, NaOH(aq): 3.8836e-06, NaH3SiO4(aq): 6.8798e-05,
      SiO2(aq): 3.0179e-05, H3SiO4-: 1.0231e-06}}
- name: debye-huckel-pitzer-beta_ij-IAPWS
  elements: [O, H, C, E, Fe, Si, N, Na, Cl]
  species:
  - water_IAPWS: [H2O(L)]
  - species_waterSolution: [Na+, Cl-, H+, OH-, NaCl(aq), NaOH(aq), SiO2(aq),
      NaH3SiO4(aq), H3SiO4-]
  thermo: Debye-Huckel
  activity-data:
    model: Pitzer-with-beta_ij
    A_Debye: variable
    B_Debye: 3.28640E9 kg^0.5/gmol^0.5/m
    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: 300.0 K, P: 1.01325e+05 Pa, molalities: {Na+: 3.0, Cl-: 3.0, H+: 1.0499e-08,
      OH-: 1.3765e-06, NaCl(aq): 0.98492, NaOH(aq): 3.8836e-06, NaH3SiO4(aq): 6.8798e-05,
      SiO2(aq): 3.0179e-05, H3SiO4-: 1.0231e-06}}
- name: debye-huckel-beta_ij
  elements: [O, H, C, E, Fe, Si, N, Na, Cl]
  species:
  - species_waterSolution: [H2O(L), Na+, Cl-, H+, OH-, NaCl(aq), NaOH(aq), NaH3SiO4(aq),
      SiO2(aq), H3SiO4-]
  thermo: Debye-Huckel
  activity-data:
    model: beta_ij
    A_Debye: 1.172576 kg^0.5/gmol^0.5
    B_Debye: 3.28640E9 kg^0.5/gmol^0.5/m
    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: 300.0 K, P: 1.01325e+05 Pa, molalities: {Na+: 3.0, Cl-: 3.0, H+: 1.0499e-08,
      OH-: 1.3765e-06, NaCl(aq): 0.98492, NaOH(aq): 3.8836e-06, NaH3SiO4(aq): 6.8798e-05,
      SiO2(aq): 3.0179e-05, H3SiO4-: 1.0231e-06}}
- name: debye-huckel-beta_ij-IAPWS
  elements: [O, H, C, E, Fe, Si, N, Na, Cl]
  species:
  - water_IAPWS: [H2O(L)]
  - species_waterSolution: [Na+, Cl-, H+, OH-, NaCl(aq), NaOH(aq), SiO2(aq),
      NaH3SiO4(aq), H3SiO4-]
  thermo: Debye-Huckel
  activity-data:
    model: beta_ij
    A_Debye: variable
    B_Debye: 3.28640E9 kg^0.5/gmol^0.5/m
    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: 300.0 K, P: 1.01325e+05 Pa, molalities: {Na+: 3.0, Cl-: 3.0, H+: 1.0499e-08,
      OH-: 1.3765e-06, NaCl(aq): 0.98492, NaOH(aq): 3.8836e-06, NaH3SiO4(aq): 6.8798e-05,
      SiO2(aq): 3.0179e-05, H3SiO4-: 1.0231e-06}}

species_waterSolution:
- name: H2O(L)
  composition: {H: 2.0, O: 1.0}
  thermo:
    model: NASA7
    temperature-ranges: [273.15, 600.0]
    data:
    - [72.5575005, -0.662445402, 2.56198746e-03, -4.36591923e-06, 2.78178981e-09,
      -4.188671e+04, -288.27879]
  equation-of-state:
    model: constant-volume
    molar-volume: 0.05555555
- name: Na+
  composition: {Na: 1.0, E: -1.0}
  thermo:
    model: piecewise-Gibbs
    reference-pressure: 1.01325e+05
    h0: -240.34 kJ/mol
    T-min: 200.0
    T-max: 1000.0
    dimensionless: true
    data:
      298.15: -103.98186
      333.15: -103.98186
  equation-of-state:
    model: constant-volume
    molar-volume: 1.3
  Debye-Huckel:
    ionic-radius: 4.0 angstrom
- name: Cl-
  composition: {Cl: 1.0, E: 1.0}
  thermo:
    model: piecewise-Gibbs
    reference-pressure: 1.01325e+05
    h0: -167.08 kJ/mol
    T-min: 298.0
    T-max: 333.0
    dimensionless: true
    data:
      298.15: -74.20664
      333.15: -74.20664
  equation-of-state:
    model: constant-volume
    molar-volume: 1.3
  Debye-Huckel:
    ionic-radius: 3.0 angstrom
- name: H+
  composition: {H: 1.0, E: -1.0}
  thermo:
    model: piecewise-Gibbs
    reference-pressure: 1.01325e+05
    h0: 0.0 cal/mol
    T-min: 298.0
    T-max: 333.0
    dimensionless: true
    data:
      298.15: 0.0
      333.15: 0.0
  equation-of-state:
    model: constant-volume
    molar-volume: 0.0
  Debye-Huckel:
    ionic-radius: 9.0 angstrom
    electrolyte-species-type: charged-species
- name: OH-
  composition: {O: 1.0, H: 1.0, E: 1.0}
  thermo:
    model: piecewise-Gibbs
    reference-pressure: 1.01325e+05
    h0: -230.015 kJ/mol
    T-min: 298.0
    T-max: 333.0
    dimensionless: true
    data:
      298.15: -91.50963
      333.15: -85.0
  equation-of-state:
    model: constant-volume
    molar-volume: 1.3
  Debye-Huckel:
    ionic-radius: 3.5 angstrom
- name: NaCl(aq)
  composition: {Na: 1.0, Cl: 1.0}
  thermo:
    model: piecewise-Gibbs
    reference-pressure: 1.01325e+05
    h0: -9.603e+04 cal/mol
    T-min: 298.0
    T-max: 333.0
    dimensionless: true
    data:
      298.15: -174.5057463
      333.15: -174.5057463
  equation-of-state:
    model: constant-volume
    molar-volume: 1.3
  Debye-Huckel:
    electrolyte-species-type: weak-acid-associated
    weak-acid-charge: -1.0
- name: NaOH(aq)
  composition: {Na: 1.0, O: 1.0, H: 1.0}
  thermo:
    model: piecewise-Gibbs
    reference-pressure: 1.01325e+05
    h0: -472.4865 kJ/mol
    T-min: 298.0
    T-max: 333.0
    dimensionless: true
    data:
      298.15: -195.02569
      323.15: -195.02569
  equation-of-state:
    model: constant-volume
    molar-volume: 1.3
  Debye-Huckel:
    electrolyte-species-type: weak-acid-associated
    weak-acid-charge: -1.0
- name: SiO2(aq)
  composition: {Si: 1.0, O: 2.0}
  thermo:
    model: piecewise-Gibbs
    reference-pressure: 1.01325e+05
    h0: -890.0 kJ/mol
    T-min: 298.0
    T-max: 333.0
    dimensionless: true
    data:
      298.15: -363.2104
      323.15: -300.0
  equation-of-state:
    model: constant-volume
    molar-volume: 1.3
  Debye-Huckel:
    electrolyte-species-type: nonpolar-neutral
    weak-acid-charge: 0.0
- name: NaH3SiO4(aq)
  composition: {Na: 1.0, H: 3.0, Si: 1.0, O: 4.0}
  thermo:
    model: piecewise-Gibbs
    reference-pressure: 1.01325e+05
    h0: -890.0 kJ/mol
    T-min: 298.0
    T-max: 333.0
    dimensionless: true
    data:
      298.15: -694.683918
      323.15: -300.0
  equation-of-state:
    model: constant-volume
    molar-volume: 1.3
  Debye-Huckel:
    electrolyte-species-type: weak-acid-associated
    weak-acid-charge: -1.0
- name: H3SiO4-
  composition: {Si: 1.0, O: 4.0, H: 3.0, E: 1.0}
  thermo:
    model: piecewise-Gibbs
    reference-pressure: 1.01325e+05
    h0: 0.0 cal/mol
    T-min: 298.0
    T-max: 333.0
    dimensionless: true
    data:
      298.15: -588.0556
      333.15: -450.0
  equation-of-state:
    model: constant-volume
    molar-volume: 1.3
  Debye-Huckel:
    electrolyte-species-type: charged-species
    weak-acid-charge: -1.0

water_IAPWS:
- name: H2O(L)
  composition: {H: 2, O: 1}
  equation-of-state:
    model: liquid-water-IAPWS95
