[Input] Instantiate BinarySolutionTabulatedThermo from YAML

doc/sphinx/yaml/phases.rst

@@ -53,6 +53,7 @@ The fields of a ``phase`` entry are:
     String specifying the phase thermodynamic model to be used. Supported model
     strings are:
 
+    - :ref:`binary-solution-tabulated <sec-yaml-binary-solution-tabulated>`
     - :ref:`compound-lattice <sec-yaml-compound-lattice>`
     - :ref:`constant-density <sec-yaml-constant-density>`
     - :ref:`Debye-Huckel <sec-yaml-Debye-Huckel>`
@@ -175,6 +176,35 @@ The following synonyms are also implemented for use in any of the pairs:
 Phase thermodynamic models
 ==========================
 
+.. _sec-yaml-binary-solution-tabulated:
+
+``binary-solution-tabulated``
+-----------------------------
+
+A phase implementing tabulated standard state thermodynamics for one species in
+a binary solution, as `described here <https://cantera.org/documentation/dev/doxygen/html/de/ddf/classCantera_1_1BinarySolutionTabulatedThermo.html#details>`_.
+
+Includes the fields of :ref:`sec-yaml-ideal-molal-solution`, plus:
+
+``tabulated-species``
+    The name of the species to which the tabulated enthalpy and entropy is
+    added.
+
+``tabulated-thermo``
+    A mapping containing three lists of equal lengths:
+
+    ``mole-fractions``
+        A list of mole fraction values for the tabulated species.
+
+    ``enthalpy``
+        The extra molar enthalpy to be added to the tabulated species at these
+        mole fractions.
+
+    ``entropy``
+        The extra molar entropy to be added to the tabulated species at these
+        mole fractions.
+
+
 .. _sec-yaml-compound-lattice:
 
 ``compound-lattice``

include/cantera/thermo/BinarySolutionTabulatedThermo.h

@@ -143,6 +143,7 @@ public:
         return "BinarySolutionTabulatedThermo";
     }
 
+    virtual void initThermo();
     virtual void initThermoXML(XML_Node& phaseNode, const std::string& id_);
 
 protected:

src/thermo/BinarySolutionTabulatedThermo.cpp

@@ -83,6 +83,44 @@ void BinarySolutionTabulatedThermo::_updateThermo() const
     }
 }
 
+void BinarySolutionTabulatedThermo::initThermo()
+{
+    if (m_input.hasKey("tabulated-thermo")) {
+        m_kk_tab = speciesIndex(m_input["tabulated-species"].asString());
+        if (m_kk_tab == npos) {
+            throw InputFileError("BinarySolutionTabulatedThermo::initThermo",
+                m_input["tabulated-species"],
+                "Species '{}' is not in phase '{}'",
+                m_input["tabulated-species"].asString(), name());
+        }
+        const AnyMap& table = m_input["tabulated-thermo"].as<AnyMap>();
+        vector_fp x = table["mole-fractions"].asVector<double>();
+        size_t N = x.size();
+        vector_fp h = table.convertVector("enthalpy", "J/kmol", N);
+        vector_fp s = table.convertVector("entropy", "J/kmol/K", N);
+
+        // Sort the x, h, s data in the order of increasing x
+        std::vector<std::pair<double,double>> x_h(N), x_s(N);
+        for(size_t i = 0; i < N; i++){
+            x_h[i] = {x[i], h[i]};
+            x_s[i] = {x[i], s[i]};
+        }
+        std::sort(x_h.begin(), x_h.end());
+        std::sort(x_s.begin(), x_s.end());
+
+        // Store the sorted values in different arrays
+        m_molefrac_tab.resize(N);
+        m_enthalpy_tab.resize(N);
+        m_entropy_tab.resize(N);
+        for (size_t i = 0; i < N; i++) {
+            m_molefrac_tab[i] = x_h[i].first;
+            m_enthalpy_tab[i] = x_h[i].second;
+            m_entropy_tab[i] = x_s[i].second;
+        }
+    }
+    IdealSolidSolnPhase::initThermo();
+}
+
 void BinarySolutionTabulatedThermo::initThermoXML(XML_Node& phaseNode, const std::string& id_)
 {
     vector_fp x, h, s;

src/thermo/ThermoFactory.cpp

@@ -93,6 +93,7 @@ ThermoFactory::ThermoFactory()
     reg("PureLiquidWater", []() { return new WaterSSTP(); });
     m_synonyms["water-IAPWS95"] = "PureLiquidWater";
     reg("BinarySolutionTabulatedThermo", []() { return new BinarySolutionTabulatedThermo(); });
+    m_synonyms["binary-solution-tabulated"] = "BinarySolutionTabulatedThermo";
 }
 
 ThermoPhase* ThermoFactory::newThermoPhase(const std::string& model)

test/data/thermo-models.yaml

@@ -210,6 +210,21 @@ phases:
   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)
@@ -328,6 +343,22 @@ species:
   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)

test/thermo/thermoFromYaml.cpp

@@ -374,3 +374,13 @@ TEST(ThermoFromYaml, Metal)
     EXPECT_DOUBLE_EQ(thermo->density(), 9.0);
     EXPECT_DOUBLE_EQ(thermo->gibbs_mass(), 0.0);
 }
+
+TEST(ThermoFromYaml, BinarySolutionTabulatedThermo)
+{
+    auto thermo = newThermo("thermo-models.yaml", "graphite-anode");
+    EXPECT_NEAR(thermo->density(), 5031.7, 1e-5);
+    EXPECT_NEAR(thermo->enthalpy_mass(), -32501.11354902755, 1e-9);
+    EXPECT_NEAR(thermo->entropy_mass(), 90.44311338593356, 1e-12);
+    thermo->setMoleFractionsByName("Li[anode]: 0.55, V[anode]: 0.45");
+    EXPECT_NEAR(thermo->gibbs_mass(), -87065.61349532499, 1e-9);
+}