Reorganization of YAML species entries to replace "standard-state" entry

equation-of-state.yaml

PROPOSED: |
  * a dedicated section for equation of state information
  * This section is optional if the phase doesn't need this information, e.g.
    the ideal gas phase which requires an ideal gas EOS for all species

example-species:
- 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: 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}
  # Density info is specified the same way for both VPSS and non-VPSS models
  # Can be specified as (mass) density, molar-volume, or molar-density
  equation-of-state:
    model: constant-volume
    density: 1.3 g/cm^3

- 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]
  units: {mass: g, length: cm}
  # Is there a better name for rho = f(T) as an equation of state?
  equation-of-state:
    model: density-temperature-polynomial
    data: [0.536504, -1.04279e-4, 3.84825e-9, -5.2853e-12]

- 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]
  # Non-VPSS species, where additional model parameters are required
  equation-of-state:
    model: Redlich-Kwong
    units: {length: cm, pressure: bar, quantity: mol}
    a: [7.54e7, -4.13e4]
    b: 27.80

- name: OH-
  composition: {O: 1, H: 1, E: 1}
  # A complete equation of state, which does not require an additional "thermo"
  # entry
  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.

- name: H2O(l)
  composition: {H: 2, O: 1}
  # A complete equation of state that does not require any additional parameters
  equation-of-state:
    model: water-IAPWS95

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

- 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]
  # ideal gas is the implicit default equation of state

standard-state.yaml

CURRENT: |
  * Current structure, based on transliteration of the XML format

example-species:
- 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]
  # molar volume specified in a top-level entry, for a non-VPSS model
  molar-volume: 0.0376521717 L/mol

- 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}
  # VPSS species with constant molar volume, specified under the
  # "standard-state" field. Standard-state thermo is still taken from "thermo"
  standard-state:
    model: constant-volume
    molar-volume: 1.3

- 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]
  # VPSS species with a more complex model for the density, but the standard
  # state thermo still comes from the "thermo" entry
  standard-state:
    model: density-polynomial
    units: {mass: g, length: cm}
    data: [0.536504, -1.04279e-4, 3.84825e-9, -5.2853e-12]

- 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]
  # Non-VPSS species, where additional model parameters are required
  Redlich-Kwong:
    units: {length: cm, pressure: bar, quantity: mol}
    a: [7.54e7, -4.13e4]
    b: 27.80

- name: OH-
  composition: {O: 1, H: 1, E: 1}
  # VPSS species where the full equation of state is specified by the
  # "standard-state" entry
  standard-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.

- name: H2O(l)
  composition: {H: 2, O: 1}
  # VPSS species where the full equation of state is specified by the
  # "standard-state" entry
  standard-state:
    model: water-IAPWS95

- name: K+
  composition: {K: 1, E: -1}
  # VPSS species where the full equation of state is specified by the
  # "standard-state" entry
  standard-state:
    model: ions-from-neutral-molecule
    multipliers: {KCl(l): 1.2}

- 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]
  # Required for VPSS species that behave as ideal gases, but not otherwise
  standard-state:
    model: ideal-gas