[Thermo] Fix calculation of IdealMolalSoln::intEnergy_mole

Cantera · Jun 10, 2022 · e06ad6b · e06ad6b
1 parent 2472923
commit e06ad6b
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Showing 3 changed files with 23 additions and 2 deletions.
diff --git a/include/cantera/thermo/IdealMolalSoln.h b/include/cantera/thermo/IdealMolalSoln.h
@@ -295,6 +295,19 @@ class IdealMolalSoln : public MolalityVPSSTP
      */
     virtual void getPartialMolarEnthalpies(doublereal* hbar) const;
 
+    //! Returns an array of partial molar internal energies for the species in the
+    //! mixture.
+    /*!
+     * Units (J/kmol). For this phase, the partial molar internal energies are equal to
+     * the species standard state internal energies (which are equal to the reference
+     * state internal energies)
+     *  \f[
+     * \bar u_k(T,P) = \hat u^{ref}_k(T)
+     * \f]
+     * @param hbar   Output vector of partial molar internal energies, length #m_kk
+     */
+    virtual void getPartialMolarIntEnergies(doublereal* hbar) const;
+
     //! Returns an array of partial molar entropies of the species in the
     //! solution. Units: J/kmol.
     /*!

diff --git a/src/thermo/IdealMolalSoln.cpp b/src/thermo/IdealMolalSoln.cpp
@@ -65,7 +65,7 @@ doublereal IdealMolalSoln::enthalpy_mole() const
 
 doublereal IdealMolalSoln::intEnergy_mole() const
 {
-    getPartialMolarEnthalpies(m_tmpV.data());
+    getPartialMolarIntEnergies(m_tmpV.data());
     return mean_X(m_tmpV);
 }
 
@@ -248,6 +248,14 @@ void IdealMolalSoln::getPartialMolarEnthalpies(doublereal* hbar) const
     }
 }
 
+void IdealMolalSoln::getPartialMolarIntEnergies(double* ubar) const
+{
+    getIntEnergy_RT(ubar);
+    for (size_t k = 0; k < m_kk; k++) {
+        ubar[k] *= RT();
+    }
+}
+
 void IdealMolalSoln::getPartialMolarEntropies(doublereal* sbar) const
 {
     getEntropy_R(sbar);

diff --git a/test_problems/cathermo/ims/output_blessed.txt b/test_problems/cathermo/ims/output_blessed.txt
@@ -1,5 +1,5 @@
 molar enthalpy   =      0.013282 J kg-1
-molar intEnergy  =      0.013282 J kg-1
+molar intEnergy  =   -1.5185e+05 J kg-1
 molar entropy    =        93.635 J kg-1 K-1
 molar gibbs      =   -3.8986e+07 J kg-1
 molar Cp         =         28836 J kg-1 K-1