[Input] Create IdealMolalSoln objects from YAML definitions

src/thermo/IdealMolalSoln.cpp

@@ -406,6 +406,33 @@ void IdealMolalSoln::initThermoXML(XML_Node& phaseNode, const std::string& id_)
 void IdealMolalSoln::initThermo()
 {
     MolalityVPSSTP::initThermo();
+
+    if (m_input.hasKey("standard-concentration-basis")) {
+        setStandardConcentrationModel(m_input["standard-concentration-basis"].asString());
+    }
+    if (m_input.hasKey("cutoff")) {
+        auto& cutoff = m_input["cutoff"].as<AnyMap>();
+        setCutoffModel(cutoff.getString("model", "none"));
+        if (cutoff.hasKey("gamma_o")) {
+            IMS_gamma_o_min_ = cutoff["gamma_o"].asDouble();
+        }
+        if (cutoff.hasKey("gamma_k")) {
+            IMS_gamma_k_min_ = cutoff["gamma_k"].asDouble();
+        }
+        if (cutoff.hasKey("X_o")) {
+            IMS_X_o_cutoff_ = cutoff["X_o"].asDouble();
+        }
+        if (cutoff.hasKey("c_0")) {
+            IMS_cCut_ = cutoff["c_0"].asDouble();
+        }
+        if (cutoff.hasKey("slope_f")) {
+            IMS_slopefCut_ = cutoff["slope_f"].asDouble();
+        }
+        if (cutoff.hasKey("slope_g")) {
+            IMS_slopegCut_ = cutoff["slope_g"].asDouble();
+        }
+    }
+
     for (size_t k = 0; k < nSpecies(); k++) {
         m_speciesMolarVolume[k] = providePDSS(k)->molarVolume();
     }
@@ -419,9 +446,11 @@ void IdealMolalSoln::setStandardConcentrationModel(const std::string& model)
 {
     if (caseInsensitiveEquals(model, "unity")) {
         m_formGC = 0;
-    } else if (caseInsensitiveEquals(model, "molar_volume")) {
+    } else if (caseInsensitiveEquals(model, "species-molar-volume")
+               || caseInsensitiveEquals(model, "molar_volume")) {
         m_formGC = 1;
-    } else if (caseInsensitiveEquals(model, "solvent_volume")) {
+    } else if (caseInsensitiveEquals(model, "solvent-molar-volume")
+               || caseInsensitiveEquals(model, "solvent_volume")) {
         m_formGC = 2;
     } else {
         throw CanteraError("IdealSolnGasVPSS::setStandardConcentrationModel",

src/thermo/ThermoFactory.cpp

@@ -64,6 +64,7 @@ ThermoFactory::ThermoFactory()
     reg("IdealSolidSolution", []() { return new IdealSolidSolnPhase(); });
     reg("DebyeHuckel", []() { return new DebyeHuckel(); });
     reg("IdealMolalSolution", []() { return new IdealMolalSoln(); });
+    m_synonyms["ideal-molal-solution"] = "IdealMolalSolution";
     reg("IdealGasVPSS", []() { return new IdealSolnGasVPSS(); });
     m_synonyms["IdealGasVPSS"] = "IdealSolnVPSS";
     reg("Margules", []() { return new MargulesVPSSTP(); });

test/data/thermo-models.yaml

@@ -29,6 +29,24 @@ phases:
     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}
+
 species:
 - name: NaCl(s)
   composition: {Na: 1, Cl: 1}
@@ -82,3 +100,51 @@ species:
   equation-of-state:
     model: constant-volume
     molar-volume: 20.304 cm^3/gmol
+
+
+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

test/thermo/thermoFromYaml.cpp

@@ -126,3 +126,15 @@ TEST(ThermoFromYaml, Margules)
     EXPECT_NEAR(thermo->gibbs_mass(), -9682981.421693124, 1e-5);
     EXPECT_NEAR(thermo->cp_mole(), 67478.48085733457, 1e-8);
 }
+
+TEST(ThermoFromYaml, IdealMolalSoln)
+{
+    AnyMap infile = AnyMap::fromYamlFile("thermo-models.yaml");
+    auto phaseNodes = infile["phases"].asMap("name");
+    auto thermo = newPhase(*phaseNodes.at("ideal-molal-aqueous"), infile);
+    EXPECT_EQ(thermo->type(), "IdealMolalSoln");
+
+    EXPECT_NEAR(thermo->enthalpy_mole(), 0.013282, 1e-6);
+    EXPECT_NEAR(thermo->gibbs_mole(), -3.8986e7, 1e3);
+    EXPECT_NEAR(thermo->density(), 12.058, 1e-3);
+}