# YAML file for aqueous model with species data, using NASA polynomials computed coefficients

units:
  length: cm
  quantity: mol
  activation-energy: cal/mol
  energy: J
  mass: g
  pressure: Pa
  temperature: K
  time: s

phases:
- name: aqueous
  thermo: ideal-condensed
  species:
    - HCN(aq)
    - NH3(aq)
    - H2O(l)
    - C2H2(aq)
    - Alanine(aq)
    
species:
# Aqueous HCN
- name: HCN(aq)
  composition: {H: 1, C: 1, N: 1}
  thermo:
    model: NASA9
    temperature-ranges: [273.16, 500, 643.15]
    reference-pressure: 101325.0
    data:
    - []  # low-T coefficients
    - []  # high-T coefficients
  equation-of-state:
    model: constant-volume
    molar-volume: 23.9  # cm^3/mol (approximate value)

# Aqueous NH3
- name: NH3(aq)
  composition: {N: 1, H: 3}
  thermo:
    model: NASA9
    temperature-ranges: [273.16, 500, 643.15]
    reference-pressure: 101325.0
    data:
    - []  # low-T coefficients
    - []  # high-T coefficients
  equation-of-state:
    model: constant-volume
    molar-volume: 24.5  # cm^3/mol (approximate value)

# Liquid Water
- name: H2O(l)
  composition: {H: 2, O: 1}
  thermo:
    model: NASA9
    temperature-ranges: [273.16, 500, 643.15]
    reference-pressure: 101325.0
    data:
    - []  # low-T coefficients
    - []  # high-T coefficients
  equation-of-state:
    model: constant-volume
    molar-volume: 18.015  # cm^3/mol

# Aqueous acetylene
- name: C2H2(aq)
  composition: {C: 2, H: 2}
  thermo:
    model: NASA9
    temperature-ranges: [273.16, 500, 643.15]
    reference-pressure: 101325.0
    data:
    - []  # low-T coefficients
    - []  # high-T coefficients
  equation-of-state:
    model: constant-volume
    molar-volume: 26.038  # cm^3/mol (approximate value)

# Aqueous Alanine
- name: Alanine(aq)
  composition: {C: 3, H: 7, N: 1, O: 2}
  thermo:
    model: NASA9
    temperature-ranges: [273.16, 500, 643.15]
    reference-pressure: 101325.0
    data:
    - []  # low-T coefficients
    - []  # high-T coefficients
  equation-of-state:
    model: constant-volume
    molar-volume: 89.09  # cm^3/mol (approximate value)




