[Input] Handle options for setting molar volume in PDSS_ConstVol

PDSS_ConstVol now converts 'density' and 'molar-density' fields from the 'equation-of-state' field, making it consistent with other phases that support these options.
Cantera · Mar 4, 2023 · 7f04d83 · 7f04d83
1 parent 4ff5950
commit 7f04d83
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Showing 4 changed files with 27 additions and 5 deletions.
diff --git a/src/thermo/PDSS_ConstVol.cpp b/src/thermo/PDSS_ConstVol.cpp
@@ -22,7 +22,11 @@ PDSS_ConstVol::PDSS_ConstVol()
 void PDSS_ConstVol::initThermo()
 {
     PDSS::initThermo();
-    if (m_input.hasKey("molar-volume")) {
+    if (m_input.hasKey("density")) {
+        setMolarVolume(m_mw / m_input.convert("density", "kg/m^3"));
+    } else if (m_input.hasKey("molar-density")) {
+        setMolarVolume(1.0 / m_input.convert("molar-density", "kmol/m^3"));
+    } else if (m_input.hasKey("molar-volume")) {
         setMolarVolume(m_input.convert("molar-volume", "m^3/kmol"));
     }
     m_minTemp = m_spthermo->minTemp();
@@ -36,7 +40,14 @@ void PDSS_ConstVol::getParameters(AnyMap &eosNode) const
 {
     PDSS::getParameters(eosNode);
     eosNode["model"] = "constant-volume";
-    eosNode["molar-volume"].setQuantity(m_constMolarVolume, "m^3/kmol");
+    // Output volume information in a form consistent with the input
+    if (m_input.hasKey("density")) {
+        eosNode["density"].setQuantity(m_mw / m_constMolarVolume, "kg/m^3");
+    } else if (m_input.hasKey("molar-density")) {
+        eosNode["molar-density"].setQuantity(1.0 / m_constMolarVolume, "kmol/m^3");
+    } else {
+        eosNode["molar-volume"].setQuantity(m_constMolarVolume, "m^3/kmol");
+    }
 }
 
 doublereal PDSS_ConstVol::intEnergy_mole() const

diff --git a/test/data/thermo-models.yaml b/test/data/thermo-models.yaml
@@ -439,7 +439,7 @@ ideal-molal-fake-species:
       -917.935173, 0.683010238]
   equation-of-state:
     model: constant-volume
-    molar-volume: 0.1
+    molar-density: 10
 - name: CH4(aq)
   composition: {C: 1, H: 4}
   thermo:
@@ -450,7 +450,7 @@ ideal-molal-fake-species:
       -917.935173, 0.683010238]
   equation-of-state:
     model: constant-volume
-    molar-volume: 0.1
+    density: 160.43 g/L
 
 
 dh-electrolyte-species:

diff --git a/test/thermo/thermoFromYaml.cpp b/test/thermo/thermoFromYaml.cpp
@@ -148,6 +148,14 @@ TEST(ThermoFromYaml, 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);
+
+    size_t N = thermo->nSpecies();
+    vector_fp mv(N);
+    double mvRef[] = {1.5, 1.3, 0.1, 0.1};
+    thermo->getPartialMolarVolumes(mv.data());
+    for (size_t k = 0; k < N; k++) {
+        EXPECT_NEAR(mv[k], mvRef[k], 1e-8) << k;
+    }
 }
 
 TEST(ThermoFromYaml, DebyeHuckel_bdot_ak)

diff --git a/test/thermo/thermoToYaml.cpp b/test/thermo/thermoToYaml.cpp
@@ -301,7 +301,10 @@ TEST_F(ThermoToYaml, IdealMolalSolution)
     EXPECT_DOUBLE_EQ(cutoff["gamma_o"].asDouble(), 0.0001);
 
     EXPECT_EQ(eosData[2]["model"], "constant-volume");
-    EXPECT_DOUBLE_EQ(eosData[2]["molar-volume"].asDouble(), 0.1);
+    EXPECT_DOUBLE_EQ(eosData[2]["molar-density"].asDouble(), 10);
+
+    EXPECT_EQ(eosData[3]["model"], "constant-volume");
+    EXPECT_DOUBLE_EQ(eosData[3]["density"].asDouble(), 160.43);
 }
 
 TEST_F(ThermoToYaml, IsotropicElectronEnergyPlasma)