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thermo-models.yaml
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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: liquid-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: [Cl-, H+]
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}}
- name: Li7Si3(s)
species: [{lattice-species: [Li7Si3(s)]}]
thermo: fixed-stoichiometry
- name: Li7Si3-interstitial
species: [{lattice-species: [Li(i), V(i)]}]
thermo: lattice
site-density: 1.046344e-2 gmol/cm^3
state: {T: 725 K, P: 10 atm, X: {Li(i): 0.01, V(i): 0.99}}
- name: Li7Si3_and_interstitials
thermo: compound-lattice
composition: {Li7Si3(s): 1.0, Li7Si3-interstitial: 1.0}
state: {T: 725 K, P: 10 atm}
- name: Metal
thermo: electron-cloud
species: ["electron"]
density: 9 kg/m^3
state: {T: 1073.15, P: 1 atm}
- name: graphite-anode
thermo: binary-solution-tabulated
species: ["Li[anode]", "V[anode]"]
standard-concentration-basis: unity
tabulated-species: Li[anode]
units: {energy: J, quantity: mol, pressure: atm}
tabulated-thermo:
mole-fractions: [5.75000E-03, 1.25841E-01, 2.45932E-01, 3.66023E-01,
4.86114E-01, 6.06205E-01, 7.26295E-01]
enthalpy: [-6.40692E+04, -9.69664E+03, -8.31339E+03, -7.69063E+03,
-3.94568E+03, -2.01329E+03, -1.59649E+03]
entropy: [3.05724E+01, 2.53501E+01, 1.27000E+01, 1.21865E+01, 1.70474E+01,
1.92980E+01, 1.92885E+01]
state: {T: 300, P: 1, X: {"Li[anode]": 0.3, "V[anode]": 0.7}}
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]
- name: electron
composition: {E: 1}
thermo:
model: constant-cp
- name: Li[anode]
composition: {Li: 1, C: 6}
thermo:
model: constant-cp
equation-of-state:
model: constant-volume
density: 5.0317 g/cm^3
- name: V[anode]
composition: {C: 6}
thermo:
model: constant-cp
equation-of-state:
model: constant-volume
density: 5.0317 g/cm^3
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: liquid-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: liquid-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
lattice-species:
- name: Li7Si3(s)
composition: {Li: 7, Si: 3}
thermo:
model: Shomate
temperature-ranges: [250, 700, 2700]
data:
- [295.73961, -6.753295, -44.538551, 29.738846, -1.022387, -348.88919, 554.35647]
- [250.51429, 51.125155, -28.341244, 6.242135, 1.346861, -328.46578, 498.84106]
equation-of-state:
model: constant-volume
density: 1.39 g/cm^3
- name: Li(i)
composition: {Li: 1}
thermo:
model: constant-cp
T0: 298.15
s0: 20 J/mol/K
cp0: 20 J/mol/K
equation-of-state:
model: constant-volume
molar-volume: 0.2
- name: V(i)
composition: {}
thermo:
model: constant-cp
h0: 89.8 J/mol