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9 #ifndef CT_REDLICHKISTERVPSSTP_H
10 #define CT_REDLICHKISTERVPSSTP_H
245 virtual std::string
type()
const {
246 return "RedlichKister";
254 virtual doublereal
cp_mole()
const;
255 virtual doublereal
cv_mole()
const;
371 const double* excess_enthalpy,
size_t n_enthalpy,
372 const double* excess_entropy,
size_t n_entropy);
378 virtual void getdlnActCoeffds(
const doublereal dTds,
const doublereal*
const dXds, doublereal* dlnActCoeffds)
const;
virtual void getPartialMolarEnthalpies(doublereal *hbar) const
Returns an array of partial molar enthalpies for the species in the mixture.
virtual void initThermoXML(XML_Node &phaseNode, const std::string &id)
Import and initialize a ThermoPhase object using an XML tree.
std::vector< size_t > m_N_ij
Vector of the length of the polynomial for the interaction.
Array2D dlnActCoeff_dX_
Two dimensional array of derivatives of activity coefficients wrt mole fractions.
A class for 2D arrays stored in column-major (Fortran-compatible) form.
virtual void getdlnActCoeffdlnN(const size_t ld, doublereal *const dlnActCoeffdlnN)
Get the array of derivatives of the log activity coefficients with respect to the log of the species ...
virtual void getPartialMolarVolumes(doublereal *vbar) const
Return an array of partial molar volumes for the species in the mixture.
virtual void getPartialMolarCp(doublereal *cpbar) const
Returns an array of partial molar entropies for the species in the mixture.
virtual void getLnActivityCoefficients(doublereal *lnac) const
Get the array of non-dimensional molar-based ln activity coefficients at the current solution tempera...
void s_update_lnActCoeff() const
Update the activity coefficients.
virtual doublereal entropy_mole() const
Molar entropy. Units: J/kmol/K.
virtual std::string type() const
String indicating the thermodynamic model implemented.
std::vector< vector_fp > m_HE_m_ij
Enthalpy term for the binary mole fraction interaction of the excess Gibbs free energy expression.
int formTempModel_
form of the temperature dependence of the Redlich-Kister interaction expression.
void readXMLBinarySpecies(XML_Node &xmlBinarySpecies)
Process an XML node called "binaryNeutralSpeciesParameters".
void addBinaryInteraction(const std::string &speciesA, const std::string &speciesB, const double *excess_enthalpy, size_t n_enthalpy, const double *excess_entropy, size_t n_entropy)
Add a binary species interaction with the specified parameters.
virtual void initThermo()
void s_update_dlnActCoeff_dX_() const
Internal routine that calculates the derivative of the activity coefficients wrt the mole fractions.
void s_update_dlnActCoeff_dT() const
Update the derivative of the log of the activity coefficients wrt T.
void initLengths()
Initialize lengths of local variables after all species have been identified.
std::vector< size_t > m_pSpecies_A_ij
vector of species indices representing species A in the interaction
virtual doublereal enthalpy_mole() const
Molar enthalpy. Units: J/kmol.
virtual void getd2lnActCoeffdT2(doublereal *d2lnActCoeffdT2) const
Get the array of temperature second derivatives of the log activity coefficients.
virtual void getChemPotentials(doublereal *mu) const
Get the species chemical potentials. Units: J/kmol.
int formRedlichKister_
form of the RedlichKister interaction expression.
virtual void getdlnActCoeffds(const doublereal dTds, const doublereal *const dXds, doublereal *dlnActCoeffds) const
Get the change in activity coefficients wrt changes in state (temp, mole fraction,...
virtual void getPartialMolarEntropies(doublereal *sbar) const
Returns an array of partial molar entropies for the species in the mixture.
virtual void getdlnActCoeffdlnN_diag(doublereal *dlnActCoeffdlnN_diag) const
Get the array of log species mole number derivatives of the log activity coefficients.
Class XML_Node is a tree-based representation of the contents of an XML file.
virtual doublereal cp_mole() const
Molar heat capacity at constant pressure. Units: J/kmol/K.
virtual doublereal cv_mole() const
Molar heat capacity at constant volume. Units: J/kmol/K.
void s_update_dlnActCoeff_dlnX_diag() const
Internal routine that calculates the total derivative of the activity coefficients with respect to th...
RedlichKisterVPSSTP()
Constructor.
std::vector< size_t > m_pSpecies_B_ij
vector of species indices representing species B in the interaction
RedlichKisterVPSSTP is a derived class of GibbsExcessVPSSTP that employs the Redlich-Kister approxima...
std::vector< vector_fp > m_SE_m_ij
Entropy term for the binary mole fraction interaction of the excess Gibbs free energy expression.
virtual void getdlnActCoeffdT(doublereal *dlnActCoeffdT) const
Get the array of temperature derivatives of the log activity coefficients.
size_t numBinaryInteractions_
number of binary interaction expressions
Namespace for the Cantera kernel.
virtual void getdlnActCoeffdlnX_diag(doublereal *dlnActCoeffdlnX_diag) const
Get the array of ln mole fraction derivatives of the log activity coefficients - diagonal component o...