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1 changed files with 61 additions and 18 deletions
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@ -336,10 +336,11 @@ namespace Cantera {
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//! Special constructor for a hard-coded problem
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/*!
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*
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* LiKCl treating the PseudoBinary layer as passthrough.
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* -> test to predict the eutectic and liquidus correctly.
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*
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*
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* @param testProb Hard-coded value. Only the value of 1 is
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* used. It's for
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* a LiKCl system
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* -> test to predict the eutectic and liquidus correctly.
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*/
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MargulesVPSSTP(int testProb);
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@ -350,7 +351,7 @@ namespace Cantera {
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*
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* @param b class to be copied
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*/
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MargulesVPSSTP(const MargulesVPSSTP&b);
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MargulesVPSSTP(const MargulesVPSSTP& b);
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//! Assignment operator
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/*!
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@ -537,6 +538,9 @@ namespace Cantera {
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* \f[
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* \bar h_k(T,P) = h^o_k(T,P) - R T^2 \frac{d \ln(\gamma_k)}{dT}
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* \f]
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*
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* @param hbar Vector of returned partial molar enthalpies
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* (length m_kk, units = J/kmol)
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*/
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virtual void getPartialMolarEnthalpies(doublereal* hbar) const;
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@ -554,6 +558,9 @@ namespace Cantera {
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* - R \ln( \gamma_k X_k)
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* - R T \frac{d \ln(\gamma_k) }{dT}
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* \f]
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*
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* @param sbar Vector of returned partial molar entropies
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* (length m_kk, units = J/kmol/K)
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*/
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virtual void getPartialMolarEntropies(doublereal* sbar) const;
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@ -567,7 +574,7 @@ namespace Cantera {
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* Units: J/kmol
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*
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* @param mu output vector containing the species electrochemical potentials.
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* Length: m_kk.
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* Length: m_kk., units = J/kmol
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*/
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void getElectrochemPotentials(doublereal* mu) const;
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@ -581,6 +588,10 @@ namespace Cantera {
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*
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* @param dlnActCoeffdT Output vector of temperature derivatives of the
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* log Activity Coefficients. length = m_kk
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*
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* @param dlnActCoeffdT Vector of returned derivatives of
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* ln (actCoeff) wrt temperature.
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* (length m_kk, units = 1/K)
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*/
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virtual void getdlnActCoeffdT(doublereal *dlnActCoeffdT) const;
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@ -692,11 +703,16 @@ namespace Cantera {
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* This function reads the XML file and writes the coefficients
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* it finds to an internal data structures.
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*
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* @param BinSalt reference to the XML_Node named "binaryNeutralSpeciesParameters"
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* containing the binary interaction
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* @param xmlBinarySpecies Reference to the XML_Node named "binaryNeutralSpeciesParameters"
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* containing the binary interaction
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*/
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void readXMLBinarySpecies(XML_Node &xmLBinarySpecies);
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void readXMLBinarySpecies(XML_Node &xmlBinarySpecies);
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//! Resize internal arrays within the object that depend upon the number
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//! of binary Margules interaction terms
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/*!
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* @param num Number of binary Margules interaction terms
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*/
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void resizeNumInteractions(const int num);
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@ -711,11 +727,11 @@ namespace Cantera {
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*/
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void s_update_lnActCoeff() const;
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// Update the derivative of the log of the activity coefficients wrt T
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/*
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//! Update the derivative of the log of the activity coefficients wrt T
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/*!
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* This function will be called to update the internally storred
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* natural logarithm of the activity coefficients
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*
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* derivative of the natural logarithm of the activity coefficients
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* wrt temperature.
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*/
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void s_update_dlnActCoeff_dT() const;
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@ -733,30 +749,57 @@ namespace Cantera {
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//! number of binary interaction expressions
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int numBinaryInteractions_;
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//! Enthalpy term for the binary mole fraction interaction of the
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//! excess gibbs free energy expression
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mutable vector_fp m_HE_b_ij;
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//! Enthalpy term for the ternary mole fraction interaction of the
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//! excess gibbs free energy expression
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mutable vector_fp m_HE_c_ij;
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//! Enthalpy term for the quaternary mole fraction interaction of the
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//! excess gibbs free energy expression
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mutable vector_fp m_HE_d_ij;
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//! Entropy term for the binary mole fraction interaction of the
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//! excess gibbs free energy expression
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mutable vector_fp m_SE_b_ij;
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//! Entropy term for the ternary mole fraction interaction of the
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//! excess gibbs free energy expression
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mutable vector_fp m_SE_c_ij;
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//! Entropy term for the quaternary mole fraction interaction of the
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//! excess gibbs free energy expression
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mutable vector_fp m_SE_d_ij;
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//! vector of species indices representing species A in the interaction
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/*!
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* Each Margules excess Gibbs free energy term involves two species, A and B.
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* This vector identifies species A.
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*/
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vector_int m_pSpecies_A_ij;
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//! vector of species indices representing species B in the interaction
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/*!
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* Each Margules excess Gibbs free energy term involves two species, A and B.
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* This vector identifies species B.
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*/
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vector_int m_pSpecies_B_ij;
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//! form of the Margules interaction expression
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/*!
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* Currently there is only one form.
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*/
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int formMargules_;
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int formTempModel_;
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private:
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//! form of the temperatuer dependence of the Margules interaction expression
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/*!
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* Currently there is only one form -> constant wrt temperature.
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*/
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int formTempModel_;
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};
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