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cantera/test/data/thermo-models.yaml

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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
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]
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
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]
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