RedlichKisterVPSSTP.h Source File#
RedlichKisterVPSSTP.h
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81 * R T \ln( \gamma_k )= \sum_i \delta_{Ai,k} (1 - X_{Ai}) X_{Bi} \sum_m \left( A^{i}_m {\left( X_{Ai} - X_{Bi} \right)}^m \right)
82 * + \sum_i \delta_{Ai,k} X_{Ai} X_{Bi} \sum_m \left( A^{i}_0 + A^{i}_m {\left( X_{Ai} - X_{Bi} \right)}^{m-1} (1 - X_{Ai} + X_{Bi}) \right)
89 * \frac{d \ln( \gamma_k )}{dT} = - \frac{1}{RT^2} \left( \sum_i \delta_{Ai,k} (1 - X_{Ai}) X_{Bi} \sum_m \left( H^{i}_m {\left( X_{Ai} - X_{Bi} \right)}^m \right)
90 * + \sum_i \delta_{Ai,k} X_{Ai} X_{Bi} \sum_m \left( H^{i}_0 + H^{i}_m {\left( X_{Ai} - X_{Bi} \right)}^{m-1} (1 - X_{Ai} + X_{Bi}) \right) \right)
207 * \frac{P_j P_k}{ P_l P_{ref}} = K_p^1 = \exp(\frac{\mu^{ref}_l - \mu^{ref}_j - \mu^{ref}_k}{R T} )
Header for intermediate ThermoPhase object for phases which employ Gibbs excess free energy based for...
A map of string keys to values whose type can vary at runtime.
Definition AnyMap.h:427
A class for 2D arrays stored in column-major (Fortran-compatible) form.
Definition Array.h:32
GibbsExcessVPSSTP is a derived class of ThermoPhase that handles variable pressure standard state met...
Definition GibbsExcessVPSSTP.h:85
RedlichKisterVPSSTP is a derived class of GibbsExcessVPSSTP that employs the Redlich-Kister approxima...
Definition RedlichKisterVPSSTP.h:233
void getdlnActCoeffds(const double dTds, const double *const dXds, double *dlnActCoeffds) const override
Get the change in activity coefficients wrt changes in state (temp, mole fraction,...
Definition RedlichKisterVPSSTP.cpp:412
void s_update_dlnActCoeff_dX_() const
Internal routine that calculates the derivative of the activity coefficients wrt the mole fractions.
Definition RedlichKisterVPSSTP.cpp:350
double enthalpy_mole() const override
Molar enthalpy. Units: J/kmol.
Definition RedlichKisterVPSSTP.cpp:53
void getPartialMolarEnthalpies(double *hbar) const override
Returns an array of partial molar enthalpies for the species in the mixture.
Definition RedlichKisterVPSSTP.cpp:91
void getChemPotentials(double *mu) const override
Get the species chemical potentials. Units: J/kmol.
Definition RedlichKisterVPSSTP.cpp:39
Array2D dlnActCoeff_dX_
Two dimensional array of derivatives of activity coefficients wrt mole fractions.
Definition RedlichKisterVPSSTP.h:441
vector< vector< double > > m_SE_m_ij
Entropy term for the binary mole fraction interaction of the excess Gibbs free energy expression.
Definition RedlichKisterVPSSTP.h:437
void getParameters(AnyMap &phaseNode) const override
Store the parameters of a ThermoPhase object such that an identical one could be reconstructed using ...
Definition RedlichKisterVPSSTP.cpp:165
string type() const override
String indicating the thermodynamic model implemented.
Definition RedlichKisterVPSSTP.h:244
void initThermo() override
Initialize the ThermoPhase object after all species have been set up.
Definition RedlichKisterVPSSTP.cpp:149
void getPartialMolarVolumes(double *vbar) const override
Return an array of partial molar volumes for the species in the mixture.
Definition RedlichKisterVPSSTP.cpp:140
vector< size_t > m_pSpecies_A_ij
vector of species indices representing species A in the interaction
Definition RedlichKisterVPSSTP.h:422
double cv_mole() const override
Molar heat capacity at constant volume. Units: J/kmol/K.
Definition RedlichKisterVPSSTP.cpp:86
void s_update_dlnActCoeff_dT() const
Update the derivative of the log of the activity coefficients wrt T.
Definition RedlichKisterVPSSTP.cpp:240
vector< size_t > m_pSpecies_B_ij
vector of species indices representing species B in the interaction
Definition RedlichKisterVPSSTP.h:429
void addBinaryInteraction(const string &speciesA, const 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.
Definition RedlichKisterVPSSTP.cpp:455
vector< vector< double > > m_HE_m_ij
Enthalpy term for the binary mole fraction interaction of the excess Gibbs free energy expression.
Definition RedlichKisterVPSSTP.h:433
double entropy_mole() const override
Molar entropy. Units: J/kmol/K.
Definition RedlichKisterVPSSTP.cpp:64
void getdlnActCoeffdT(double *dlnActCoeffdT) const override
Get the array of temperature derivatives of the log activity coefficients.
Definition RedlichKisterVPSSTP.cpp:285
double cp_mole() const override
Molar heat capacity at constant pressure. Units: J/kmol/K.
Definition RedlichKisterVPSSTP.cpp:75
void getPartialMolarCp(double *cpbar) const override
Returns an array of partial molar heat capacities for the species in the mixture.
Definition RedlichKisterVPSSTP.cpp:110
void initLengths()
Initialize lengths of local variables after all species have been identified.
Definition RedlichKisterVPSSTP.cpp:188
void getLnActivityCoefficients(double *lnac) const override
Get the array of non-dimensional molar-based ln activity coefficients at the current solution tempera...
Definition RedlichKisterVPSSTP.cpp:27
void s_update_dlnActCoeff_dlnX_diag() const
Internal routine that calculates the total derivative of the activity coefficients with respect to th...
Definition RedlichKisterVPSSTP.cpp:301
void s_update_lnActCoeff() const
Update the activity coefficients.
Definition RedlichKisterVPSSTP.cpp:193
void getdlnActCoeffdlnX_diag(double *dlnActCoeffdlnX_diag) const override
Get the array of ln mole fraction derivatives of the log activity coefficients - diagonal component o...
Definition RedlichKisterVPSSTP.cpp:436
void getdlnActCoeffdlnN_diag(double *dlnActCoeffdlnN_diag) const override
Get the array of log species mole number derivatives of the log activity coefficients.
Definition RedlichKisterVPSSTP.cpp:425
void getd2lnActCoeffdT2(double *d2lnActCoeffdT2) const
Get the array of temperature second derivatives of the log activity coefficients.
Definition RedlichKisterVPSSTP.cpp:293
void getPartialMolarEntropies(double *sbar) const override
Returns an array of partial molar entropies for the species in the mixture.
Definition RedlichKisterVPSSTP.cpp:119
void getdlnActCoeffdlnN(const size_t ld, double *const dlnActCoeffdlnN) override
Get the array of derivatives of the log activity coefficients with respect to the log of the species ...
Definition RedlichKisterVPSSTP.cpp:444
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