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[Input] Create RedlichKister objects from YAML definitions

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This commit is contained in:
Ray Speth
2019-01-17 17:04:14 -05:00
parent 4f30f1156d
commit d8a1337933
4 changed files with 67 additions and 0 deletions
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10
src/thermo/RedlichKisterVPSSTP.cpp
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@@ -179,6 +179,16 @@ void RedlichKisterVPSSTP::getPartialMolarVolumes(doublereal* vbar) const
void RedlichKisterVPSSTP::initThermo()
{
if (m_input.hasKey("interactions")) {
for (const auto& item : m_input["interactions"].asVector<AnyMap>()) {
auto& species = item["species"].asVector<string>(2);
vector_fp h_excess = item.convertVector("excess-enthalpy", "J/kmol");
vector_fp s_excess = item.convertVector("excess-entropy", "J/kmol/K");
addBinaryInteraction(species[0], species[1],
h_excess.data(), h_excess.size(),
s_excess.data(), s_excess.size());
}
}
initLengths();
GibbsExcessVPSSTP::initThermo();
}

7
test/data/RedlichKisterVPSSTP_valid.xml
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@@ -61,6 +61,10 @@
<cp0 units="J/mol/K">0.0</cp0>
</const_cp>
</thermo>
<standardState model="constant_incompressible">
<molarVolume> 0.036 </molarVolume>
</standardState>
</species>
<!-- species V(C6) -->
@@ -74,6 +78,9 @@
<cp0 units="J/mol/K">0.0</cp0>
</const_cp>
</thermo>
<standardState model="constant_incompressible">
<molarVolume> 0.036 </molarVolume>
</standardState>
</species>
</speciesData>
<reactionData id="reaction_data"/>

28
test/data/thermo-models.yaml
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@@ -102,6 +102,16 @@ phases:
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}
@@ -169,6 +179,24 @@ species:
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)

22
test/thermo/thermoFromYaml.cpp
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@@ -238,3 +238,25 @@ TEST(ThermoFromYaml, IdealSolnGas_liquid)
EXPECT_NEAR(thermo->enthalpy_mass(), 1236522.9439646902, 2e-8);
EXPECT_NEAR(thermo->entropy_mole(), 49848.48843237689, 2e-8);
}
TEST(ThermoFromYaml, RedlichKister)
{
AnyMap infile = AnyMap::fromYamlFile("thermo-models.yaml");
auto phaseNodes = infile["phases"].asMap("name");
auto thermo = newPhase(*phaseNodes.at("Redlich-Kister-LiC6"), infile);
vector_fp chemPotentials(2);
vector_fp dlnActCoeffdx(2);
thermo->setState_TP(298.15, OneAtm);
thermo->setMoleFractionsByName("Li(C6): 0.6375, V(C6): 0.3625");
thermo->getChemPotentials(chemPotentials.data());
thermo->getdlnActCoeffdlnX_diag(dlnActCoeffdx.data());
EXPECT_NEAR(chemPotentials[0], -1.2618554504124604e+007, 1e-6);
EXPECT_NEAR(dlnActCoeffdx[0], 0.200612, 1e-6);
thermo->setMoleFractionsByName("Li(C6): 0.8625, V(C6): 0.1375");
thermo->getChemPotentials(chemPotentials.data());
thermo->getdlnActCoeffdlnX_diag(dlnActCoeffdx.data());
EXPECT_NEAR(chemPotentials[0], -1.1792994839484975e+07, 1e-6);
EXPECT_NEAR(dlnActCoeffdx[0], -0.309379, 1e-6);
}