Temporary

include/cantera/thermo/SoaveRedlichKwong.h

@@ -35,6 +35,12 @@ class SoaveRedlichKwong : public MixtureFugacityTP
         return "Soave-Redlich-Kwong";
     }
 
+    //! @name Molar Thermodynamic properties
+    //! @{
+
+    virtual double cp_mole() const;
+    virtual double cv_mole() const;
+
     //! @}
     //! @name Mechanical Properties
     //! @{
@@ -79,6 +85,49 @@ class SoaveRedlichKwong : public MixtureFugacityTP
      */
     virtual double pressure() const;
 
+    //! @}
+
+    //! Returns the standard concentration \f$ C^0_k \f$, which is used to
+    //! normalize the generalized concentration.
+    /*!
+     * This is defined as the concentration by which the generalized
+     * concentration is normalized to produce the activity.
+     * The ideal gas mixture is considered as the standard or reference state here.
+     * Since the activity for an ideal gas mixture is simply the mole fraction,
+     * for an ideal gas,  \f$ C^0_k = P/\hat R T \f$.
+     *
+     * @param k Optional parameter indicating the species. The default is to
+     *          assume this refers to species 0.
+     * @return
+     *   Returns the standard Concentration in units of m^3 / kmol.
+     */
+    virtual double standardConcentration(size_t k=0) const;
+
+    //! Get the array of non-dimensional activity coefficients at the current
+    //! solution temperature, pressure, and solution concentration.
+    /*!
+     * For all objects with the Mixture Fugacity approximation, we define the
+     * standard state as an ideal gas at the current temperature and pressure of
+     * the solution. The activities are based on this standard state.
+     *
+     * @param ac Output vector of activity coefficients. Length: m_kk.
+     */
+    virtual void getActivityCoefficients(double* ac) const;
+
+    //! @name  Partial Molar Properties of the Solution
+    //! @{
+
+    virtual void getChemPotentials(double* mu) const;
+    virtual void getPartialMolarEnthalpies(double* hbar) const;
+    virtual void getPartialMolarEntropies(double* sbar) const;
+    virtual void getPartialMolarIntEnergies(double* ubar) const;
+    //! Calculate species-specific molar specific heats
+    /*!
+     *  This function is currently not implemented for Soave-Redlich-Kwong phase.
+     */
+    virtual void getPartialMolarCp(double* cpbar) const;
+    virtual void getPartialMolarVolumes(double* vbar) const;
+    //! @}
 
     //! Calculate species-specific critical temperature
     /*!
@@ -89,7 +138,7 @@ class SoaveRedlichKwong : public MixtureFugacityTP
      * @param a    species-specific coefficients used in SRK EoS
      * @param b    species-specific coefficients used in SRK EoS
      */
-    double speciesCritTemperature(double a, double b) const;
+    virtual double speciesCritTemperature(double a, double b) const;
 
     //! @name Initialization Methods - For Internal use
     //!
@@ -126,6 +175,8 @@ class SoaveRedlichKwong : public MixtureFugacityTP
 
 protected:
     // Special functions inherited from MixtureFugacityTP
+    virtual double sresid() const;
+    virtual double hresid() const;
 
     virtual double liquidVolEst(double T, double& pres) const;
     virtual double densityCalc(double T, double pressure, int phase, double rhoguess);
@@ -169,7 +220,7 @@ class SoaveRedlichKwong : public MixtureFugacityTP
      */
     virtual void updateMixingExpressions();
 
-    //! Calculate the \f$a\f$, \f$b\f$, and \f$\a alpha\f$ parameters given the temperature
+    //! Calculate the \f$a\f$, \f$b\f$, and \f$a \alpha\f$ parameters given the temperature
     /*!
      * This function doesn't change the internal state of the object, so it is a
      * const function.  It does use the stored mole fractions in the object.
@@ -178,7 +229,7 @@ class SoaveRedlichKwong : public MixtureFugacityTP
      * @param bCalc (output)  Returns the b value.
      * @param aAlpha (output) Returns the (a*alpha) value.
      */
-    void calculateAB(double& aCalc, double& bCalc, double& aAlphaCalc) const
+    void calculateAB(double& aCalc, double& bCalc, double& aAlphaCalc) const;
 
     void calcCriticalConditions(double& pc, double& tc, double& vc) const;
 

src/thermo/SoaveRedlichKwong.cpp

@@ -95,13 +95,71 @@ void SoaveRedlichKwong::setBinaryCoeffs(const std::string& species_i,
     m_aAlpha_binary(ki, kj) = m_aAlpha_binary(kj, ki) = a0*alpha_ij;
 }
 
+// ------------Molar Thermodynamic Properties -------------------------
+
+double SoaveRedlichKwong::cp_mole() const
+{
+    return 1.0;
+}
+
+double SoaveRedlichKwong::cv_mole() const
+{
+    _updateReferenceStateThermo();
+    double T = temperature();
+    calculatePressureDerivatives();
+    return (cp_mole() + T * m_dpdT * m_dpdT / m_dpdV);
+}
+
 double SoaveRedlichKwong::pressure() const
 {
     _updateReferenceStateThermo();
     // Get a copy of the private variables stored in the State object
     double T = temperature();
     double mv = molarVolume();
-    return GasConstant * T / (mv - m_b) - m_aAlpha_mix / (mv * (mv + m_b))
+    return GasConstant * T / (mv - m_b) - m_aAlpha_mix / (mv * (mv + m_b));
+}
+
+double SoaveRedlichKwong::standardConcentration(size_t k) const
+{
+    getStandardVolumes(m_tmpV.data());
+    return 1.0 / m_tmpV[k];
+}
+
+void SoaveRedlichKwong::getActivityCoefficients(double* ac) const
+{
+
+}
+
+// ---- Partial Molar Properties of the Solution -----------------
+
+void SoaveRedlichKwong::getChemPotentials(double* mu) const
+{
+
+}
+
+void SoaveRedlichKwong::getPartialMolarEnthalpies(double* hbar) const
+{
+
+}
+
+void SoaveRedlichKwong::getPartialMolarEntropies(double* sbar) const
+{
+
+}
+
+void SoaveRedlichKwong::getPartialMolarIntEnergies(double* ubar) const
+{
+
+}
+
+void SoaveRedlichKwong::getPartialMolarCp(double* cpbar) const
+{
+
+}
+
+void SoaveRedlichKwong::getPartialMolarVolumes(double* vbar) const
+{
+
 }
 
 double SoaveRedlichKwong::speciesCritTemperature(double a, double b) const
@@ -257,6 +315,32 @@ void SoaveRedlichKwong::getSpeciesParameters(const std::string& name,
     }
 }
 
+double SoaveRedlichKwong::sresid() const
+{ // Replace
+    double molarV = molarVolume();
+    double hh = m_b / molarV;
+    double zz = z();
+    double alpha_1 = daAlpha_dT();
+    double vpb = molarV + (1.0 + Sqrt2) * m_b;
+    double vmb = molarV + (1.0 - Sqrt2) * m_b;
+    double fac = alpha_1 / (2.0 * Sqrt2 * m_b);
+    double sresid_mol_R = log(zz*(1.0 - hh)) + fac * log(vpb / vmb) / GasConstant;
+    return GasConstant * sresid_mol_R;
+}
+
+double SoaveRedlichKwong::hresid() const
+{ // Replace
+    double molarV = molarVolume();
+    double zz = z();
+    double aAlpha_1 = daAlpha_dT();
+    double T = temperature();
+    double vpb = molarV + (1 + Sqrt2) * m_b;
+    double vmb = molarV + (1 - Sqrt2) * m_b;
+    double fac = 1 / (2.0 * Sqrt2 * m_b);
+    return GasConstant * T * (zz - 1.0)
+        + fac * log(vpb / vmb) * (T * aAlpha_1 - m_aAlpha_mix);
+}
+
 double SoaveRedlichKwong::liquidVolEst(double T, double& presGuess) const
 {
     double v = m_b * 1.1;