diff --git a/Cantera/src/thermo/MargulesVPSSTP.h b/Cantera/src/thermo/MargulesVPSSTP.h index 128caa440..e69bda3a3 100644 --- a/Cantera/src/thermo/MargulesVPSSTP.h +++ b/Cantera/src/thermo/MargulesVPSSTP.h @@ -336,10 +336,11 @@ namespace Cantera { //! Special constructor for a hard-coded problem /*! - * - * LiKCl treating the PseudoBinary layer as passthrough. - * -> test to predict the eutectic and liquidus correctly. - * + * + * @param testProb Hard-coded value. Only the value of 1 is + * used. It's for + * a LiKCl system + * -> test to predict the eutectic and liquidus correctly. */ MargulesVPSSTP(int testProb); @@ -350,7 +351,7 @@ namespace Cantera { * * @param b class to be copied */ - MargulesVPSSTP(const MargulesVPSSTP&b); + MargulesVPSSTP(const MargulesVPSSTP& b); //! Assignment operator /*! @@ -537,6 +538,9 @@ namespace Cantera { * \f[ * \bar h_k(T,P) = h^o_k(T,P) - R T^2 \frac{d \ln(\gamma_k)}{dT} * \f] + * + * @param hbar Vector of returned partial molar enthalpies + * (length m_kk, units = J/kmol) */ virtual void getPartialMolarEnthalpies(doublereal* hbar) const; @@ -554,6 +558,9 @@ namespace Cantera { * - R \ln( \gamma_k X_k) * - R T \frac{d \ln(\gamma_k) }{dT} * \f] + * + * @param sbar Vector of returned partial molar entropies + * (length m_kk, units = J/kmol/K) */ virtual void getPartialMolarEntropies(doublereal* sbar) const; @@ -567,7 +574,7 @@ namespace Cantera { * Units: J/kmol * * @param mu output vector containing the species electrochemical potentials. - * Length: m_kk. + * Length: m_kk., units = J/kmol */ void getElectrochemPotentials(doublereal* mu) const; @@ -581,6 +588,10 @@ namespace Cantera { * * @param dlnActCoeffdT Output vector of temperature derivatives of the * log Activity Coefficients. length = m_kk + * + * @param dlnActCoeffdT Vector of returned derivatives of + * ln (actCoeff) wrt temperature. + * (length m_kk, units = 1/K) */ virtual void getdlnActCoeffdT(doublereal *dlnActCoeffdT) const; @@ -692,11 +703,16 @@ namespace Cantera { * This function reads the XML file and writes the coefficients * it finds to an internal data structures. * - * @param BinSalt reference to the XML_Node named "binaryNeutralSpeciesParameters" - * containing the binary interaction + * @param xmlBinarySpecies Reference to the XML_Node named "binaryNeutralSpeciesParameters" + * containing the binary interaction */ - void readXMLBinarySpecies(XML_Node &xmLBinarySpecies); + void readXMLBinarySpecies(XML_Node &xmlBinarySpecies); + //! Resize internal arrays within the object that depend upon the number + //! of binary Margules interaction terms + /*! + * @param num Number of binary Margules interaction terms + */ void resizeNumInteractions(const int num); @@ -711,11 +727,11 @@ namespace Cantera { */ void s_update_lnActCoeff() const; - // Update the derivative of the log of the activity coefficients wrt T - /* + //! Update the derivative of the log of the activity coefficients wrt T + /*! * This function will be called to update the internally storred - * natural logarithm of the activity coefficients - * + * derivative of the natural logarithm of the activity coefficients + * wrt temperature. */ void s_update_dlnActCoeff_dT() const; @@ -733,30 +749,57 @@ namespace Cantera { //! number of binary interaction expressions - int numBinaryInteractions_; + //! Enthalpy term for the binary mole fraction interaction of the + //! excess gibbs free energy expression mutable vector_fp m_HE_b_ij; + //! Enthalpy term for the ternary mole fraction interaction of the + //! excess gibbs free energy expression mutable vector_fp m_HE_c_ij; + //! Enthalpy term for the quaternary mole fraction interaction of the + //! excess gibbs free energy expression mutable vector_fp m_HE_d_ij; - + //! Entropy term for the binary mole fraction interaction of the + //! excess gibbs free energy expression mutable vector_fp m_SE_b_ij; + //! Entropy term for the ternary mole fraction interaction of the + //! excess gibbs free energy expression mutable vector_fp m_SE_c_ij; + //! Entropy term for the quaternary mole fraction interaction of the + //! excess gibbs free energy expression mutable vector_fp m_SE_d_ij; + //! vector of species indices representing species A in the interaction + /*! + * Each Margules excess Gibbs free energy term involves two species, A and B. + * This vector identifies species A. + */ vector_int m_pSpecies_A_ij; + + //! vector of species indices representing species B in the interaction + /*! + * Each Margules excess Gibbs free energy term involves two species, A and B. + * This vector identifies species B. + */ vector_int m_pSpecies_B_ij; - + //! form of the Margules interaction expression + /*! + * Currently there is only one form. + */ int formMargules_; - int formTempModel_; - private: + //! form of the temperatuer dependence of the Margules interaction expression + /*! + * Currently there is only one form -> constant wrt temperature. + */ + int formTempModel_; };