#include <GibbsExcessVPSSTP.h>
Public Member Functions | |
| virtual bool | addSpecies (shared_ptr< Species > spec) |
Constructors | |
| GibbsExcessVPSSTP () | |
Activities, Standard States, and Activity Concentrations | |
The activity \(a_k\) of a species in solution is related to the chemical potential by \[ \mu_k = \mu_k^0(T) + \hat R T \log a_k. \] The quantity \(\mu_k^0(T,P)\) is the chemical potential at unit activity, which depends only on temperature and pressure. | |
| virtual Units | standardConcentrationUnits () const |
| Returns the units of the "standard concentration" for this phase. More... | |
| virtual void | getActivityConcentrations (doublereal *c) const |
| This method returns an array of generalized concentrations. More... | |
| virtual doublereal | standardConcentration (size_t k=0) const |
| The standard concentration \( C^0_k \) used to normalize the generalized concentration. More... | |
| virtual doublereal | logStandardConc (size_t k=0) const |
| Natural logarithm of the standard concentration of the kth species. More... | |
| virtual void | getActivities (doublereal *ac) const |
| Get the array of non-dimensional activities (molality based for this class and classes that derive from it) at the current solution temperature, pressure, and solution concentration. More... | |
| virtual void | getActivityCoefficients (doublereal *ac) const |
| Get the array of non-dimensional molar-based activity coefficients at the current solution temperature, pressure, and solution concentration. More... | |
| virtual void | getdlnActCoeffdT (doublereal *dlnActCoeffdT) const |
| Get the array of temperature derivatives of the log activity coefficients. More... | |
| 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 mole numbers. More... | |
| virtual void | getdlnActCoeffdlnX (doublereal *dlnActCoeffdlnX) const |
| Get the array of log concentration-like derivatives of the log activity coefficients. More... | |
Partial Molar Properties of the Solution | |
| virtual void | getPartialMolarVolumes (doublereal *vbar) const |
| Return an array of partial molar volumes for the species in the mixture. More... | |
| virtual const vector_fp & | getPartialMolarVolumesVector () const |
 Public Member Functions inherited from VPStandardStateTP | |
| virtual void | setTemperature (const doublereal temp) |
| Set the temperature of the phase. More... | |
| virtual void | setPressure (doublereal p) |
| Set the internally stored pressure (Pa) at constant temperature and composition. More... | |
| virtual void | setState_TP (doublereal T, doublereal pres) |
| Set the temperature and pressure at the same time. More... | |
| virtual doublereal | pressure () const |
| Returns the current pressure of the phase. More... | |
| virtual void | updateStandardStateThermo () const |
| Updates the standard state thermodynamic functions at the current T and P of the solution. More... | |
| virtual double | minTemp (size_t k=npos) const |
| Minimum temperature for which the thermodynamic data for the species or phase are valid. More... | |
| virtual double | maxTemp (size_t k=npos) const |
| Maximum temperature for which the thermodynamic data for the species are valid. More... | |
| PDSS * | providePDSS (size_t k) |
| const PDSS * | providePDSS (size_t k) const |
| VPStandardStateTP () | |
| Constructor. More... | |
| virtual | ~VPStandardStateTP () |
| virtual bool | isCompressible () const |
| Return whether phase represents a compressible substance. More... | |
| virtual int | standardStateConvention () const |
| This method returns the convention used in specification of the standard state, of which there are currently two, temperature based, and variable pressure based. More... | |
| virtual void | getdlnActCoeffdlnN_diag (doublereal *dlnActCoeffdlnN_diag) const |
| Get the array of log species mole number derivatives of the log activity coefficients. More... | |
| virtual void | getChemPotentials_RT (doublereal *mu) const |
| Get the array of non-dimensional species chemical potentials. More... | |
| virtual void | getStandardChemPotentials (doublereal *mu) const |
| Get the array of chemical potentials at unit activity for the species at their standard states at the current T and P of the solution. More... | |
| virtual void | getEnthalpy_RT (doublereal *hrt) const |
| Get the nondimensional Enthalpy functions for the species at their standard states at the current T and P of the solution. More... | |
| virtual void | getEntropy_R (doublereal *sr) const |
| Get the array of nondimensional Entropy functions for the standard state species at the current T and P of the solution. More... | |
| virtual void | getGibbs_RT (doublereal *grt) const |
| Get the nondimensional Gibbs functions for the species in their standard states at the current T and P of the solution. More... | |
| virtual void | getPureGibbs (doublereal *gpure) const |
| Get the Gibbs functions for the standard state of the species at the current T and P of the solution. More... | |
| virtual void | getIntEnergy_RT (doublereal *urt) const |
| Returns the vector of nondimensional Internal Energies of the standard state species at the current T and P of the solution. More... | |
| virtual void | getCp_R (doublereal *cpr) const |
| Get the nondimensional Heat Capacities at constant pressure for the species standard states at the current T and P of the solution. More... | |
| virtual void | getStandardVolumes (doublereal *vol) const |
| Get the molar volumes of the species standard states at the current T and P of the solution. More... | |
| virtual const vector_fp & | getStandardVolumes () const |
| virtual void | initThermo () |
| virtual void | getSpeciesParameters (const std::string &name, AnyMap &speciesNode) const |
| Get phase-specific parameters of a Species object such that an identical one could be reconstructed and added to this phase. More... | |
| void | installPDSS (size_t k, std::unique_ptr< PDSS > &&pdss) |
| Install a PDSS object for species k More... | |
| virtual bool | addSpecies (shared_ptr< Species > spec) |
| Add a Species to this Phase. More... | |
| virtual void | getEnthalpy_RT_ref (doublereal *hrt) const |
| virtual void | getGibbs_RT_ref (doublereal *grt) const |
| Returns the vector of nondimensional Gibbs Free Energies of the reference state at the current temperature of the solution and the reference pressure for the species. More... | |
| virtual void | getGibbs_ref (doublereal *g) const |
| Returns the vector of the Gibbs function of the reference state at the current temperature of the solution and the reference pressure for the species. More... | |
| virtual void | getEntropy_R_ref (doublereal *er) const |
| Returns the vector of nondimensional entropies of the reference state at the current temperature of the solution and the reference pressure for each species. More... | |
| virtual void | getCp_R_ref (doublereal *cprt) const |
| Returns the vector of nondimensional constant pressure heat capacities of the reference state at the current temperature of the solution and reference pressure for each species. More... | |
| virtual void | getStandardVolumes_ref (doublereal *vol) const |
| Get the molar volumes of the species reference states at the current T and P_ref of the solution. More... | |
| Public Member Functions inherited from ThermoPhase | |
| ThermoPhase () | |
| Constructor. More... | |
| doublereal | RT () const |
| Return the Gas Constant multiplied by the current temperature. More... | |
| double | equivalenceRatio () const |
| Compute the equivalence ratio for the current mixture from available oxygen and required oxygen. More... | |
| virtual std::string | type () const |
| String indicating the thermodynamic model implemented. More... | |
| virtual bool | isIdeal () const |
| Boolean indicating whether phase is ideal. More... | |
| virtual std::string | phaseOfMatter () const |
| String indicating the mechanical phase of the matter in this Phase. More... | |
| virtual doublereal | refPressure () const |
| Returns the reference pressure in Pa. More... | |
| doublereal | Hf298SS (const size_t k) const |
| Report the 298 K Heat of Formation of the standard state of one species (J kmol-1) More... | |
| virtual void | modifyOneHf298SS (const size_t k, const doublereal Hf298New) |
| Modify the value of the 298 K Heat of Formation of one species in the phase (J kmol-1) More... | |
| virtual void | resetHf298 (const size_t k=npos) |
| Restore the original heat of formation of one or more species. More... | |
| bool | chargeNeutralityNecessary () const |
| Returns the chargeNeutralityNecessity boolean. More... | |
| virtual doublereal | enthalpy_mole () const |
| Molar enthalpy. Units: J/kmol. More... | |
| virtual doublereal | intEnergy_mole () const |
| Molar internal energy. Units: J/kmol. More... | |
| virtual doublereal | entropy_mole () const |
| Molar entropy. Units: J/kmol/K. More... | |
| virtual doublereal | gibbs_mole () const |
| Molar Gibbs function. Units: J/kmol. More... | |
| virtual doublereal | cp_mole () const |
| Molar heat capacity at constant pressure. Units: J/kmol/K. More... | |
| virtual doublereal | cv_mole () const |
| Molar heat capacity at constant volume. Units: J/kmol/K. More... | |
| virtual doublereal | isothermalCompressibility () const |
| Returns the isothermal compressibility. Units: 1/Pa. More... | |
| virtual doublereal | thermalExpansionCoeff () const |
| Return the volumetric thermal expansion coefficient. Units: 1/K. More... | |
| void | setElectricPotential (doublereal v) |
| Set the electric potential of this phase (V). More... | |
| doublereal | electricPotential () const |
| Returns the electric potential of this phase (V). More... | |
| virtual int | activityConvention () const |
| This method returns the convention used in specification of the activities, of which there are currently two, molar- and molality-based conventions. More... | |
| virtual void | getLnActivityCoefficients (doublereal *lnac) const |
| Get the array of non-dimensional molar-based ln activity coefficients at the current solution temperature, pressure, and solution concentration. More... | |
| virtual void | getChemPotentials (doublereal *mu) const |
| Get the species chemical potentials. Units: J/kmol. More... | |
| void | getElectrochemPotentials (doublereal *mu) const |
| Get the species electrochemical potentials. More... | |
| virtual void | getPartialMolarEnthalpies (doublereal *hbar) const |
| Returns an array of partial molar enthalpies for the species in the mixture. More... | |
| virtual void | getPartialMolarEntropies (doublereal *sbar) const |
| Returns an array of partial molar entropies of the species in the solution. More... | |
| virtual void | getPartialMolarIntEnergies (doublereal *ubar) const |
| Return an array of partial molar internal energies for the species in the mixture. More... | |
| virtual void | getPartialMolarCp (doublereal *cpbar) const |
| Return an array of partial molar heat capacities for the species in the mixture. More... | |
| virtual void | getIntEnergy_RT_ref (doublereal *urt) const |
| Returns the vector of nondimensional internal Energies of the reference state at the current temperature of the solution and the reference pressure for each species. More... | |
| doublereal | enthalpy_mass () const |
| Specific enthalpy. Units: J/kg. More... | |
| doublereal | intEnergy_mass () const |
| Specific internal energy. Units: J/kg. More... | |
| doublereal | entropy_mass () const |
| Specific entropy. Units: J/kg/K. More... | |
| doublereal | gibbs_mass () const |
| Specific Gibbs function. Units: J/kg. More... | |
| doublereal | cp_mass () const |
| Specific heat at constant pressure. Units: J/kg/K. More... | |
| doublereal | cv_mass () const |
| Specific heat at constant volume. Units: J/kg/K. More... | |
| virtual void | setState_TPX (doublereal t, doublereal p, const doublereal *x) |
| Set the temperature (K), pressure (Pa), and mole fractions. More... | |
| virtual void | setState_TPX (doublereal t, doublereal p, const compositionMap &x) |
| Set the temperature (K), pressure (Pa), and mole fractions. More... | |
| virtual void | setState_TPX (doublereal t, doublereal p, const std::string &x) |
| Set the temperature (K), pressure (Pa), and mole fractions. More... | |
| virtual void | setState_TPY (doublereal t, doublereal p, const doublereal *y) |
| Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase. More... | |
| virtual void | setState_TPY (doublereal t, doublereal p, const compositionMap &y) |
| Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase. More... | |
| virtual void | setState_TPY (doublereal t, doublereal p, const std::string &y) |
| Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase. More... | |
| virtual void | setState_PX (doublereal p, doublereal *x) |
| Set the pressure (Pa) and mole fractions. More... | |
| virtual void | setState_PY (doublereal p, doublereal *y) |
| Set the internally stored pressure (Pa) and mass fractions. More... | |
| virtual void | setState_HP (double h, double p, double tol=1e-9) |
| Set the internally stored specific enthalpy (J/kg) and pressure (Pa) of the phase. More... | |
| virtual void | setState_UV (double u, double v, double tol=1e-9) |
| Set the specific internal energy (J/kg) and specific volume (m^3/kg). More... | |
| virtual void | setState_SP (double s, double p, double tol=1e-9) |
| Set the specific entropy (J/kg/K) and pressure (Pa). More... | |
| virtual void | setState_SV (double s, double v, double tol=1e-9) |
| Set the specific entropy (J/kg/K) and specific volume (m^3/kg). More... | |
| virtual void | setState_ST (double s, double t, double tol=1e-9) |
| Set the specific entropy (J/kg/K) and temperature (K). More... | |
| virtual void | setState_TV (double t, double v, double tol=1e-9) |
| Set the temperature (K) and specific volume (m^3/kg). More... | |
| virtual void | setState_PV (double p, double v, double tol=1e-9) |
| Set the pressure (Pa) and specific volume (m^3/kg). More... | |
| virtual void | setState_UP (double u, double p, double tol=1e-9) |
| Set the specific internal energy (J/kg) and pressure (Pa). More... | |
| virtual void | setState_VH (double v, double h, double tol=1e-9) |
| Set the specific volume (m^3/kg) and the specific enthalpy (J/kg) More... | |
| virtual void | setState_TH (double t, double h, double tol=1e-9) |
| Set the temperature (K) and the specific enthalpy (J/kg) More... | |
| virtual void | setState_SH (double s, double h, double tol=1e-9) |
| Set the specific entropy (J/kg/K) and the specific enthalpy (J/kg) More... | |
| virtual void | setState_RP (doublereal rho, doublereal p) |
| Set the density (kg/m**3) and pressure (Pa) at constant composition. More... | |
| virtual void | setState_RPX (doublereal rho, doublereal p, const doublereal *x) |
| Set the density (kg/m**3), pressure (Pa) and mole fractions. More... | |
| virtual void | setState_RPX (doublereal rho, doublereal p, const compositionMap &x) |
| Set the density (kg/m**3), pressure (Pa) and mole fractions. More... | |
| virtual void | setState_RPX (doublereal rho, doublereal p, const std::string &x) |
| Set the density (kg/m**3), pressure (Pa) and mole fractions. More... | |
| virtual void | setState_RPY (doublereal rho, doublereal p, const doublereal *y) |
| Set the density (kg/m**3), pressure (Pa) and mass fractions. More... | |
| virtual void | setState_RPY (doublereal rho, doublereal p, const compositionMap &y) |
| Set the density (kg/m**3), pressure (Pa) and mass fractions. More... | |
| virtual void | setState_RPY (doublereal rho, doublereal p, const std::string &y) |
| Set the density (kg/m**3), pressure (Pa) and mass fractions. More... | |
| virtual void | setState (const AnyMap &state) |
| Set the state using an AnyMap containing any combination of properties supported by the thermodynamic model. More... | |
| void | setMixtureFraction (double mixFrac, const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar) |
| Set the mixture composition according to the mixture fraction = kg fuel / (kg oxidizer + kg fuel) More... | |
| void | setMixtureFraction (double mixFrac, const std::string &fuelComp, const std::string &oxComp, ThermoBasis basis=ThermoBasis::molar) |
| Set the mixture composition according to the mixture fraction = kg fuel / (kg oxidizer + kg fuel) More... | |
| void | setMixtureFraction (double mixFrac, const compositionMap &fuelComp, const compositionMap &oxComp, ThermoBasis basis=ThermoBasis::molar) |
| Set the mixture composition according to the mixture fraction = kg fuel / (kg oxidizer + kg fuel) More... | |
| double | mixtureFraction (const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar, const std::string &element="Bilger") const |
| Compute the mixture fraction = kg fuel / (kg oxidizer + kg fuel) for the current mixture given fuel and oxidizer compositions. More... | |
| double | mixtureFraction (const std::string &fuelComp, const std::string &oxComp, ThermoBasis basis=ThermoBasis::molar, const std::string &element="Bilger") const |
| Compute the mixture fraction = kg fuel / (kg oxidizer + kg fuel) for the current mixture given fuel and oxidizer compositions. More... | |
| double | mixtureFraction (const compositionMap &fuelComp, const compositionMap &oxComp, ThermoBasis basis=ThermoBasis::molar, const std::string &element="Bilger") const |
| Compute the mixture fraction = kg fuel / (kg oxidizer + kg fuel) for the current mixture given fuel and oxidizer compositions. More... | |
| void | setEquivalenceRatio (double phi, const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar) |
| Set the mixture composition according to the equivalence ratio. More... | |
| void | setEquivalenceRatio (double phi, const std::string &fuelComp, const std::string &oxComp, ThermoBasis basis=ThermoBasis::molar) |
| Set the mixture composition according to the equivalence ratio. More... | |
| void | setEquivalenceRatio (double phi, const compositionMap &fuelComp, const compositionMap &oxComp, ThermoBasis basis=ThermoBasis::molar) |
| Set the mixture composition according to the equivalence ratio. More... | |
| double | equivalenceRatio (const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar) const |
| Compute the equivalence ratio for the current mixture given the compositions of fuel and oxidizer. More... | |
| double | equivalenceRatio (const std::string &fuelComp, const std::string &oxComp, ThermoBasis basis=ThermoBasis::molar) const |
| Compute the equivalence ratio for the current mixture given the compositions of fuel and oxidizer. More... | |
| double | equivalenceRatio (const compositionMap &fuelComp, const compositionMap &oxComp, ThermoBasis basis=ThermoBasis::molar) const |
| Compute the equivalence ratio for the current mixture given the compositions of fuel and oxidizer. More... | |
| double | stoichAirFuelRatio (const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar) const |
| Compute the stoichiometric air to fuel ratio (kg oxidizer / kg fuel) given fuel and oxidizer compositions. More... | |
| double | stoichAirFuelRatio (const std::string &fuelComp, const std::string &oxComp, ThermoBasis basis=ThermoBasis::molar) const |
| Compute the stoichiometric air to fuel ratio (kg oxidizer / kg fuel) given fuel and oxidizer compositions. More... | |
| double | stoichAirFuelRatio (const compositionMap &fuelComp, const compositionMap &oxComp, ThermoBasis basis=ThermoBasis::molar) const |
| Compute the stoichiometric air to fuel ratio (kg oxidizer / kg fuel) given fuel and oxidizer compositions. More... | |
| void | equilibrate (const std::string &XY, const std::string &solver="auto", double rtol=1e-9, int max_steps=50000, int max_iter=100, int estimate_equil=0, int log_level=0) |
| Equilibrate a ThermoPhase object. More... | |
| virtual void | setToEquilState (const doublereal *mu_RT) |
| This method is used by the ChemEquil equilibrium solver. More... | |
| virtual bool | compatibleWithMultiPhase () const |
| Indicates whether this phase type can be used with class MultiPhase for equilibrium calculations. More... | |
| virtual doublereal | critTemperature () const |
| Critical temperature (K). More... | |
| virtual doublereal | critPressure () const |
| Critical pressure (Pa). More... | |
| virtual doublereal | critVolume () const |
| Critical volume (m3/kmol). More... | |
| virtual doublereal | critCompressibility () const |
| Critical compressibility (unitless). More... | |
| virtual doublereal | critDensity () const |
| Critical density (kg/m3). More... | |
| virtual doublereal | satTemperature (doublereal p) const |
| Return the saturation temperature given the pressure. More... | |
| virtual doublereal | satPressure (doublereal t) |
| Return the saturation pressure given the temperature. More... | |
| virtual doublereal | vaporFraction () const |
| Return the fraction of vapor at the current conditions. More... | |
| virtual void | setState_Tsat (doublereal t, doublereal x) |
| Set the state to a saturated system at a particular temperature. More... | |
| virtual void | setState_Psat (doublereal p, doublereal x) |
| Set the state to a saturated system at a particular pressure. More... | |
| void | setState_TPQ (double T, double P, double Q) |
| Set the temperature, pressure, and vapor fraction (quality). More... | |
| virtual void | modifySpecies (size_t k, shared_ptr< Species > spec) |
| Modify the thermodynamic data associated with a species. More... | |
| void | saveSpeciesData (const size_t k, const XML_Node *const data) |
| Store a reference pointer to the XML tree containing the species data for this phase. More... | |
| const std::vector< const XML_Node * > & | speciesData () const |
| Return a pointer to the vector of XML nodes containing the species data for this phase. More... | |
| virtual MultiSpeciesThermo & | speciesThermo (int k=-1) |
| Return a changeable reference to the calculation manager for species reference-state thermodynamic properties. More... | |
| virtual const MultiSpeciesThermo & | speciesThermo (int k=-1) const |
| void | initThermoFile (const std::string &inputFile, const std::string &id) |
| virtual void | initThermoXML (XML_Node &phaseNode, const std::string &id) |
| Import and initialize a ThermoPhase object using an XML tree. More... | |
| virtual void | setParameters (int n, doublereal *const c) |
| Set the equation of state parameters. More... | |
| virtual void | getParameters (int &n, doublereal *const c) const |
| Get the equation of state parameters in a vector. More... | |
| virtual void | setParameters (const AnyMap &phaseNode, const AnyMap &rootNode=AnyMap()) |
| Set equation of state parameters from an AnyMap phase description. More... | |
| AnyMap | parameters (bool withInput=true) const |
| Returns the parameters of a ThermoPhase object such that an identical one could be reconstructed using the newPhase(AnyMap&) function. More... | |
| const AnyMap & | input () const |
| Access input data associated with the phase description. More... | |
| AnyMap & | input () |
| virtual void | setParametersFromXML (const XML_Node &eosdata) |
| Set equation of state parameter values from XML entries. More... | |
| virtual void | setStateFromXML (const XML_Node &state) |
| Set the initial state of the phase to the conditions specified in the state XML element. More... | |
| 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, etc) along a line in parameter space or along a line in physical space. More... | |
| virtual void | getdlnActCoeffdlnX_diag (doublereal *dlnActCoeffdlnX_diag) const |
| Get the array of ln mole fraction derivatives of the log activity coefficients - diagonal component only. More... | |
| virtual void | getdlnActCoeffdlnN_numderiv (const size_t ld, doublereal *const dlnActCoeffdlnN) |
| virtual std::string | report (bool show_thermo=true, doublereal threshold=-1e-14) const |
| returns a summary of the state of the phase as a string More... | |
| virtual void | reportCSV (std::ofstream &csvFile) const |
| returns a summary of the state of the phase to a comma separated file. More... | |
| Public Member Functions inherited from Phase | |
| Phase () | |
| Default constructor. More... | |
| Phase (const Phase &)=delete | |
| Phase & | operator= (const Phase &)=delete |
| XML_Node & | xml () const |
| Returns a const reference to the XML_Node that describes the phase. More... | |
| void | setXMLdata (XML_Node &xmlPhase) |
| Stores the XML tree information for the current phase. More... | |
| virtual bool | isPure () const |
| Return whether phase represents a pure (single species) substance. More... | |
| virtual bool | hasPhaseTransition () const |
| Return whether phase represents a substance with phase transitions. More... | |
| virtual std::map< std::string, size_t > | nativeState () const |
| Return a map of properties defining the native state of a substance. More... | |
| virtual std::vector< std::string > | fullStates () const |
| Return a vector containing full states defining a phase. More... | |
| virtual std::vector< std::string > | partialStates () const |
| Return a vector of settable partial property sets within a phase. More... | |
| virtual size_t | stateSize () const |
| Return size of vector defining internal state of the phase. More... | |
| void | saveState (vector_fp &state) const |
| Save the current internal state of the phase. More... | |
| virtual void | saveState (size_t lenstate, doublereal *state) const |
| Write to array 'state' the current internal state. More... | |
| void | restoreState (const vector_fp &state) |
| Restore a state saved on a previous call to saveState. More... | |
| virtual void | restoreState (size_t lenstate, const doublereal *state) |
| Restore the state of the phase from a previously saved state vector. More... | |
| doublereal | molecularWeight (size_t k) const |
Molecular weight of species k. More... | |
| void | getMolecularWeights (vector_fp &weights) const |
| Copy the vector of molecular weights into vector weights. More... | |
| void | getMolecularWeights (doublereal *weights) const |
| Copy the vector of molecular weights into array weights. More... | |
| const vector_fp & | molecularWeights () const |
| Return a const reference to the internal vector of molecular weights. More... | |
| void | getCharges (double *charges) const |
| Copy the vector of species charges into array charges. More... | |
| doublereal | elementalMassFraction (const size_t m) const |
| Elemental mass fraction of element m. More... | |
| doublereal | elementalMoleFraction (const size_t m) const |
| Elemental mole fraction of element m. More... | |
| const double * | moleFractdivMMW () const |
| Returns a const pointer to the start of the moleFraction/MW array. More... | |
| doublereal | charge (size_t k) const |
| Dimensionless electrical charge of a single molecule of species k The charge is normalized by the the magnitude of the electron charge. More... | |
| doublereal | chargeDensity () const |
| Charge density [C/m^3]. More... | |
| size_t | nDim () const |
| Returns the number of spatial dimensions (1, 2, or 3) More... | |
| void | setNDim (size_t ndim) |
| Set the number of spatial dimensions (1, 2, or 3). More... | |
| virtual bool | ready () const |
| Returns a bool indicating whether the object is ready for use. More... | |
| int | stateMFNumber () const |
| Return the State Mole Fraction Number. More... | |
| bool | caseSensitiveSpecies () const |
Returns true if case sensitive species names are enforced. More... | |
| void | setCaseSensitiveSpecies (bool cflag=true) |
| Set flag that determines whether case sensitive species are enforced in look-up operations, for example speciesIndex. More... | |
| virtual void | setRoot (std::shared_ptr< Solution > root) |
| Set root Solution holding all phase information. More... | |
| vector_fp | getCompositionFromMap (const compositionMap &comp) const |
| Converts a compositionMap to a vector with entries for each species Species that are not specified are set to zero in the vector. More... | |
| void | massFractionsToMoleFractions (const double *Y, double *X) const |
| Converts a mixture composition from mole fractions to mass fractions. More... | |
| void | moleFractionsToMassFractions (const double *X, double *Y) const |
| Converts a mixture composition from mass fractions to mole fractions. More... | |
| std::string | name () const |
| Return the name of the phase. More... | |
| void | setName (const std::string &nm) |
| Sets the string name for the phase. More... | |
| std::string | elementName (size_t m) const |
| Name of the element with index m. More... | |
| size_t | elementIndex (const std::string &name) const |
| Return the index of element named 'name'. More... | |
| const std::vector< std::string > & | elementNames () const |
| Return a read-only reference to the vector of element names. More... | |
| doublereal | atomicWeight (size_t m) const |
| Atomic weight of element m. More... | |
| doublereal | entropyElement298 (size_t m) const |
| Entropy of the element in its standard state at 298 K and 1 bar. More... | |
| int | atomicNumber (size_t m) const |
| Atomic number of element m. More... | |
| int | elementType (size_t m) const |
| Return the element constraint type Possible types include: More... | |
| int | changeElementType (int m, int elem_type) |
| Change the element type of the mth constraint Reassigns an element type. More... | |
| const vector_fp & | atomicWeights () const |
| Return a read-only reference to the vector of atomic weights. More... | |
| size_t | nElements () const |
| Number of elements. More... | |
| void | checkElementIndex (size_t m) const |
| Check that the specified element index is in range. More... | |
| void | checkElementArraySize (size_t mm) const |
| Check that an array size is at least nElements(). More... | |
| doublereal | nAtoms (size_t k, size_t m) const |
Number of atoms of element m in species k. More... | |
| void | getAtoms (size_t k, double *atomArray) const |
| Get a vector containing the atomic composition of species k. More... | |
| size_t | speciesIndex (const std::string &name) const |
| Returns the index of a species named 'name' within the Phase object. More... | |
| std::string | speciesName (size_t k) const |
| Name of the species with index k. More... | |
| std::string | speciesSPName (int k) const |
| Returns the expanded species name of a species, including the phase name This is guaranteed to be unique within a Cantera problem. More... | |
| const std::vector< std::string > & | speciesNames () const |
| Return a const reference to the vector of species names. More... | |
| size_t | nSpecies () const |
| Returns the number of species in the phase. More... | |
| void | checkSpeciesIndex (size_t k) const |
| Check that the specified species index is in range. More... | |
| void | checkSpeciesArraySize (size_t kk) const |
| Check that an array size is at least nSpecies(). More... | |
| void | setMoleFractionsByName (const compositionMap &xMap) |
| Set the species mole fractions by name. More... | |
| void | setMoleFractionsByName (const std::string &x) |
| Set the mole fractions of a group of species by name. More... | |
| void | setMassFractionsByName (const compositionMap &yMap) |
| Set the species mass fractions by name. More... | |
| void | setMassFractionsByName (const std::string &x) |
| Set the species mass fractions by name. More... | |
| void | setState_TRX (doublereal t, doublereal dens, const doublereal *x) |
| Set the internally stored temperature (K), density, and mole fractions. More... | |
| void | setState_TRX (doublereal t, doublereal dens, const compositionMap &x) |
| Set the internally stored temperature (K), density, and mole fractions. More... | |
| void | setState_TRY (doublereal t, doublereal dens, const doublereal *y) |
| Set the internally stored temperature (K), density, and mass fractions. More... | |
| void | setState_TRY (doublereal t, doublereal dens, const compositionMap &y) |
| Set the internally stored temperature (K), density, and mass fractions. More... | |
| void | setState_TNX (doublereal t, doublereal n, const doublereal *x) |
| Set the internally stored temperature (K), molar density (kmol/m^3), and mole fractions. More... | |
| void | setState_TR (doublereal t, doublereal rho) |
| Set the internally stored temperature (K) and density (kg/m^3) More... | |
| void | setState_TX (doublereal t, doublereal *x) |
| Set the internally stored temperature (K) and mole fractions. More... | |
| void | setState_TY (doublereal t, doublereal *y) |
| Set the internally stored temperature (K) and mass fractions. More... | |
| void | setState_RX (doublereal rho, doublereal *x) |
| Set the density (kg/m^3) and mole fractions. More... | |
| void | setState_RY (doublereal rho, doublereal *y) |
| Set the density (kg/m^3) and mass fractions. More... | |
| compositionMap | getMoleFractionsByName (double threshold=0.0) const |
| Get the mole fractions by name. More... | |
| double | moleFraction (size_t k) const |
| Return the mole fraction of a single species. More... | |
| double | moleFraction (const std::string &name) const |
| Return the mole fraction of a single species. More... | |
| compositionMap | getMassFractionsByName (double threshold=0.0) const |
| Get the mass fractions by name. More... | |
| double | massFraction (size_t k) const |
| Return the mass fraction of a single species. More... | |
| double | massFraction (const std::string &name) const |
| Return the mass fraction of a single species. More... | |
| void | getMoleFractions (double *const x) const |
| Get the species mole fraction vector. More... | |
| virtual void | setMoleFractions (const double *const x) |
| Set the mole fractions to the specified values. More... | |
| virtual void | setMoleFractions_NoNorm (const double *const x) |
| Set the mole fractions to the specified values without normalizing. More... | |
| void | getMassFractions (double *const y) const |
| Get the species mass fractions. More... | |
| const double * | massFractions () const |
| Return a const pointer to the mass fraction array. More... | |
| virtual void | setMassFractions (const double *const y) |
| Set the mass fractions to the specified values and normalize them. More... | |
| virtual void | setMassFractions_NoNorm (const double *const y) |
| Set the mass fractions to the specified values without normalizing. More... | |
| void | getConcentrations (double *const c) const |
| Get the species concentrations (kmol/m^3). More... | |
| double | concentration (const size_t k) const |
| Concentration of species k. More... | |
| virtual void | setConcentrations (const double *const conc) |
| Set the concentrations to the specified values within the phase. More... | |
| virtual void | setConcentrationsNoNorm (const double *const conc) |
| Set the concentrations without ignoring negative concentrations. More... | |
| doublereal | temperature () const |
| Temperature (K). More... | |
| virtual double | electronTemperature () const |
| Electron Temperature (K) More... | |
| virtual double | density () const |
| Density (kg/m^3). More... | |
| double | molarDensity () const |
| Molar density (kmol/m^3). More... | |
| double | molarVolume () const |
| Molar volume (m^3/kmol). More... | |
| virtual void | setDensity (const double density_) |
| Set the internally stored density (kg/m^3) of the phase. More... | |
| virtual void | setMolarDensity (const double molarDensity) |
| Set the internally stored molar density (kmol/m^3) of the phase. More... | |
| virtual void | setElectronTemperature (double etemp) |
| Set the internally stored electron temperature of the phase (K). More... | |
| doublereal | mean_X (const doublereal *const Q) const |
| Evaluate the mole-fraction-weighted mean of an array Q. More... | |
| doublereal | mean_X (const vector_fp &Q) const |
| Evaluate the mole-fraction-weighted mean of an array Q. More... | |
| doublereal | meanMolecularWeight () const |
| The mean molecular weight. Units: (kg/kmol) More... | |
| doublereal | sum_xlogx () const |
| Evaluate \( \sum_k X_k \log X_k \). More... | |
| size_t | addElement (const std::string &symbol, doublereal weight=-12345.0, int atomicNumber=0, doublereal entropy298=ENTROPY298_UNKNOWN, int elem_type=CT_ELEM_TYPE_ABSPOS) |
| Add an element. More... | |
| void | addSpeciesAlias (const std::string &name, const std::string &alias) |
| Add a species alias (that is, a user-defined alternative species name). More... | |
| virtual std::vector< std::string > | findIsomers (const compositionMap &compMap) const |
| Return a vector with isomers names matching a given composition map. More... | |
| virtual std::vector< std::string > | findIsomers (const std::string &comp) const |
| Return a vector with isomers names matching a given composition string. More... | |
| shared_ptr< Species > | species (const std::string &name) const |
| Return the Species object for the named species. More... | |
| shared_ptr< Species > | species (size_t k) const |
| Return the Species object for species whose index is k. More... | |
| void | ignoreUndefinedElements () |
| Set behavior when adding a species containing undefined elements to just skip the species. More... | |
| void | addUndefinedElements () |
| Set behavior when adding a species containing undefined elements to add those elements to the phase. More... | |
| void | throwUndefinedElements () |
| Set the behavior when adding a species containing undefined elements to throw an exception. More... | |
Protected Member Functions | |
| virtual void | compositionChanged () |
| Apply changes to the state which are needed after the composition changes. More... | |
| double | checkMFSum (const doublereal *const x) const |
| utility routine to check mole fraction sum More... | |
Mechanical Properties | |
| void | calcDensity () |
| Calculate the density of the mixture using the partial molar volumes and mole fractions as input. More... | |
| Protected Member Functions inherited from VPStandardStateTP | |
| virtual void | _updateStandardStateThermo () const |
| Updates the standard state thermodynamic functions at the current T and P of the solution. More... | |
| virtual void | invalidateCache () |
| Invalidate any cached values which are normally updated only when a change in state is detected. More... | |
| const vector_fp & | Gibbs_RT_ref () const |
| Protected Member Functions inherited from ThermoPhase | |
| virtual void | getParameters (AnyMap &phaseNode) const |
| Store the parameters of a ThermoPhase object such that an identical one could be reconstructed using the newPhase(AnyMap&) function. More... | |
| virtual void | getCsvReportData (std::vector< std::string > &names, std::vector< vector_fp > &data) const |
Fills names and data with the column names and species thermo properties to be included in the output of the reportCSV method. More... | |
| Protected Member Functions inherited from Phase | |
| void | assertCompressible (const std::string &setter) const |
| Ensure that phase is compressible. More... | |
| void | assignDensity (const double density_) |
| Set the internally stored constant density (kg/m^3) of the phase. More... | |
| void | setMolecularWeight (const int k, const double mw) |
| Set the molecular weight of a single species to a given value. More... | |
Protected Attributes | |
| vector_fp | moleFractions_ |
| Storage for the current values of the mole fractions of the species. More... | |
| vector_fp | lnActCoeff_Scaled_ |
| Storage for the current values of the activity coefficients of the species. More... | |
| vector_fp | dlnActCoeffdT_Scaled_ |
| Storage for the current derivative values of the gradients with respect to temperature of the log of the activity coefficients of the species. More... | |
| vector_fp | d2lnActCoeffdT2_Scaled_ |
| Storage for the current derivative values of the gradients with respect to temperature of the log of the activity coefficients of the species. More... | |
| vector_fp | dlnActCoeffdlnN_diag_ |
| Storage for the current derivative values of the gradients with respect to logarithm of the mole fraction of the log of the activity coefficients of the species. More... | |
| vector_fp | dlnActCoeffdlnX_diag_ |
| Storage for the current derivative values of the gradients with respect to logarithm of the mole fraction of the log of the activity coefficients of the species. More... | |
| Array2D | dlnActCoeffdlnN_ |
| Storage for the current derivative values of the gradients with respect to logarithm of the species mole number of the log of the activity coefficients of the species. More... | |
| Protected Attributes inherited from VPStandardStateTP | |
| doublereal | m_Pcurrent |
| Current value of the pressure - state variable. More... | |
| double | m_minTemp |
| The minimum temperature at which data for all species is valid. More... | |
| double | m_maxTemp |
| The maximum temperature at which data for all species is valid. More... | |
| doublereal | m_Tlast_ss |
| The last temperature at which the standard state thermodynamic properties were calculated at. More... | |
| doublereal | m_Plast_ss |
| The last pressure at which the Standard State thermodynamic properties were calculated at. More... | |
| std::vector< std::unique_ptr< PDSS > > | m_PDSS_storage |
| Storage for the PDSS objects for the species. More... | |
| vector_fp | m_h0_RT |
| Vector containing the species reference enthalpies at T = m_tlast and P = p_ref. More... | |
| vector_fp | m_cp0_R |
| Vector containing the species reference constant pressure heat capacities at T = m_tlast and P = p_ref. More... | |
| vector_fp | m_g0_RT |
| Vector containing the species reference Gibbs functions at T = m_tlast and P = p_ref. More... | |
| vector_fp | m_s0_R |
| Vector containing the species reference entropies at T = m_tlast and P = p_ref. More... | |
| vector_fp | m_V0 |
| Vector containing the species reference molar volumes. More... | |
| vector_fp | m_hss_RT |
| Vector containing the species Standard State enthalpies at T = m_tlast and P = m_plast. More... | |
| vector_fp | m_cpss_R |
| Vector containing the species Standard State constant pressure heat capacities at T = m_tlast and P = m_plast. More... | |
| vector_fp | m_gss_RT |
| Vector containing the species Standard State Gibbs functions at T = m_tlast and P = m_plast. More... | |
| vector_fp | m_sss_R |
| Vector containing the species Standard State entropies at T = m_tlast and P = m_plast. More... | |
| vector_fp | m_Vss |
| Vector containing the species standard state volumes at T = m_tlast and P = m_plast. More... | |
| Protected Attributes inherited from ThermoPhase | |
| MultiSpeciesThermo | m_spthermo |
| Pointer to the calculation manager for species reference-state thermodynamic properties. More... | |
| AnyMap | m_input |
| Data supplied via setParameters. More... | |
| std::vector< const XML_Node * > | m_speciesData |
| Vector of pointers to the species databases. More... | |
| doublereal | m_phi |
| Stored value of the electric potential for this phase. Units are Volts. More... | |
| bool | m_chargeNeutralityNecessary |
| Boolean indicating whether a charge neutrality condition is a necessity. More... | |
| int | m_ssConvention |
| Contains the standard state convention. More... | |
| doublereal | m_tlast |
| last value of the temperature processed by reference state More... | |
| Protected Attributes inherited from Phase | |
| ValueCache | m_cache |
| Cached for saved calculations within each ThermoPhase. More... | |
| size_t | m_kk |
| Number of species in the phase. More... | |
| size_t | m_ndim |
| Dimensionality of the phase. More... | |
| vector_fp | m_speciesComp |
| Atomic composition of the species. More... | |
| vector_fp | m_speciesCharge |
| Vector of species charges. length m_kk. More... | |
| std::map< std::string, shared_ptr< Species > > | m_species |
| UndefElement::behavior | m_undefinedElementBehavior |
| Flag determining behavior when adding species with an undefined element. More... | |
| bool | m_caseSensitiveSpecies |
| Flag determining whether case sensitive species names are enforced. More... | |
Detailed Description
GibbsExcessVPSSTP is a derived class of ThermoPhase that handles variable pressure standard state methods for calculating thermodynamic properties that are further based on expressing the Excess Gibbs free energy as a function of the mole fractions (or pseudo mole fractions) of constituents. This category is the workhorse for describing molten salts, solid-phase mixtures of semiconductors, and mixtures of miscible and semi-miscible compounds.
It includes
- regular solutions
- Margules expansions
- NTRL equation
- Wilson's equation
- UNIQUAC equation of state.
This class adds additional functions onto the ThermoPhase interface that handles the calculation of the excess Gibbs free energy. The ThermoPhase class includes a member function, ThermoPhase::activityConvention() that indicates which convention the activities are based on. The default is to assume activities are based on the molar convention. That default is used here.
All of the Excess Gibbs free energy formulations in this area employ symmetrical formulations.
Chemical potentials of species k, \( \mu_o \), has the following general format:
\[ \mu_k = \mu^o_k(T,P) + R T ln( \gamma_k X_k ) \]
where \( \gamma_k^{\triangle} \) is a molar based activity coefficient for species \(k\).
GibbsExcessVPSSTP contains an internal vector with the current mole fraction vector. That's one of its primary usages. In order to keep the mole fraction vector constant, all of the setState functions are redesigned at this layer.
Activity Concentrations: Relationship of ThermoPhase to %Kinetics Expressions
As explained in a similar discussion in the ThermoPhase class, the actual units used in kinetics expressions must be specified in the ThermoPhase class for the corresponding species. These units vary with the field of study. Cantera uses the concept of activity concentrations to represent this. Activity concentrations are used directly in the expressions for kinetics. Standard concentrations are used as the multiplicative constant that takes the activity of a species and turns it into an activity concentration. Standard concentrations must not depend on the concentration of the species in the phase.
Here we set a standard for the specification of the standard concentrations for this class and all child classes underneath it. We specify here that the standard concentration is equal to 1 for all species. Therefore, the activities appear directly in kinetics expressions involving species in underlying GibbsExcessVPSSTP phases.
SetState Strategy
All setState functions that set the internal state of the ThermoPhase object are overloaded at this level, so that a current mole fraction vector is maintained within the object.
Definition at line 84 of file GibbsExcessVPSSTP.h.
Constructor & Destructor Documentation
◆ GibbsExcessVPSSTP()
|
inline |
Definition at line 90 of file GibbsExcessVPSSTP.h.
Member Function Documentation
◆ calcDensity()
|
protectedvirtual |
Calculate the density of the mixture using the partial molar volumes and mole fractions as input.
The formula for this is
\[ \rho = \frac{\sum_k{X_k W_k}}{\sum_k{X_k V_k}} \]
where \(X_k\) are the mole fractions, \(W_k\) are the molecular weights, and \(V_k\) are the pure species molar volumes.
Note, the basis behind this formula is that in an ideal solution the partial molar volumes are equal to the pure species molar volumes. We have additionally specified in this class that the pure species molar volumes are independent of temperature and pressure.
NOTE: This is a non-virtual function, which is not a member of the ThermoPhase base class.
Reimplemented from VPStandardStateTP.
Reimplemented in IonsFromNeutralVPSSTP.
Definition at line 33 of file GibbsExcessVPSSTP.cpp.
References Phase::assignDensity(), Phase::m_kk, Phase::meanMolecularWeight(), and GibbsExcessVPSSTP::moleFractions_.
◆ standardConcentrationUnits()
|
virtual |
Returns the units of the "standard concentration" for this phase.
These are the units of the values returned by the functions getActivityConcentrations() and standardConcentration(), which can vary between different ThermoPhase-derived classes, or change within a single class depending on input options. See the documentation for standardConcentration() for the derived class for specific details.
Reimplemented from ThermoPhase.
Definition at line 46 of file GibbsExcessVPSSTP.cpp.
◆ getActivityConcentrations()
|
virtual |
This method returns an array of generalized concentrations.
\( C^a_k\) are defined such that \( a_k = C^a_k / C^0_k, \) where \( C^0_k \) is a standard concentration defined below and \( a_k \) are activities used in the thermodynamic functions. These activity (or generalized) concentrations are used by kinetics manager classes to compute the forward and reverse rates of elementary reactions. Note that they may or may not have units of concentration — they might be partial pressures, mole fractions, or surface coverages, for example.
- Parameters
-
c Output array of generalized concentrations. The units depend upon the implementation of the reaction rate expressions within the phase.
Reimplemented from ThermoPhase.
Definition at line 51 of file GibbsExcessVPSSTP.cpp.
References GibbsExcessVPSSTP::getActivities().
◆ standardConcentration()
|
virtual |
The standard concentration \( C^0_k \) used to normalize the generalized concentration.
In many cases, this quantity will be the same for all species in a phase - for example, for an ideal gas \( C^0_k = P/\hat R T \). For this reason, this method returns a single value, instead of an array. However, for phases in which the standard concentration is species-specific (for example, surface species of different sizes), this method may be called with an optional parameter indicating the species.
The standard concentration for defaulted to 1. In other words the activity concentration is assumed to be 1.
- Parameters
-
k species index. Defaults to zero.
Reimplemented from ThermoPhase.
Definition at line 56 of file GibbsExcessVPSSTP.cpp.
◆ logStandardConc()
|
virtual |
Natural logarithm of the standard concentration of the kth species.
- Parameters
-
k index of the species (defaults to zero)
Reimplemented from ThermoPhase.
Definition at line 61 of file GibbsExcessVPSSTP.cpp.
◆ getActivities()
|
virtual |
Get the array of non-dimensional activities (molality based for this class and classes that derive from it) at the current solution temperature, pressure, and solution concentration.
\[ a_i^\triangle = \gamma_k^{\triangle} \frac{m_k}{m^\triangle} \]
This function must be implemented in derived classes.
- Parameters
-
ac Output vector of molality-based activities. Length: m_kk.
Reimplemented from ThermoPhase.
Definition at line 66 of file GibbsExcessVPSSTP.cpp.
References GibbsExcessVPSSTP::getActivityCoefficients(), Phase::getMoleFractions(), Phase::m_kk, and GibbsExcessVPSSTP::moleFractions_.
Referenced by GibbsExcessVPSSTP::getActivityConcentrations().
◆ getActivityCoefficients()
|
virtual |
Get the array of non-dimensional molar-based activity coefficients at the current solution temperature, pressure, and solution concentration.
- Parameters
-
ac Output vector of activity coefficients. Length: m_kk.
Reimplemented from ThermoPhase.
Reimplemented in IonsFromNeutralVPSSTP.
Definition at line 75 of file GibbsExcessVPSSTP.cpp.
References ThermoPhase::getLnActivityCoefficients(), and Phase::m_kk.
Referenced by GibbsExcessVPSSTP::getActivities().
◆ getdlnActCoeffdT()
|
inlinevirtual |
Get the array of temperature derivatives of the log activity coefficients.
This function is virtual, and first appears in GibbsExcessVPSSTP.
units = 1/Kelvin
- Parameters
-
dlnActCoeffdT Output vector of temperature derivatives of the log Activity Coefficients. length = m_kk
Reimplemented in MargulesVPSSTP, and RedlichKisterVPSSTP.
Definition at line 178 of file GibbsExcessVPSSTP.h.
Referenced by IonsFromNeutralVPSSTP::s_update_dlnActCoeffdT().
◆ getdlnActCoeffdlnN()
|
inlinevirtual |
Get the array of derivatives of the log activity coefficients with respect to the log of the species mole numbers.
Implementations should take the derivative of the logarithm of the activity coefficient with respect to a species log mole number (with all other species mole numbers held constant). The default treatment in the ThermoPhase object is to set this vector to zero.
units = 1 / kmol
dlnActCoeffdlnN[ ld * k + m] will contain the derivative of log act_coeff for the m-th species with respect to the number of moles of the k-th species.
\[ \frac{d \ln(\gamma_m) }{d \ln( n_k ) }\Bigg|_{n_i} \]
- Parameters
-
ld Number of rows in the matrix dlnActCoeffdlnN Output vector of derivatives of the log Activity Coefficients. length = m_kk * m_kk
Reimplemented from ThermoPhase.
Reimplemented in IonsFromNeutralVPSSTP, MargulesVPSSTP, and RedlichKisterVPSSTP.
Definition at line 182 of file GibbsExcessVPSSTP.h.
Referenced by IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN().
◆ getdlnActCoeffdlnX()
|
inlinevirtual |
Get the array of log concentration-like derivatives of the log activity coefficients.
This function is a virtual method. For ideal mixtures (unity activity coefficients), this can return zero. Implementations should take the derivative of the logarithm of the activity coefficient with respect to the logarithm of the concentration-like variable (for example, number of moles in in a unit volume. ) that represents the standard state. This quantity is to be used in conjunction with derivatives of that concentration-like variable when the derivative of the chemical potential is taken.
units = dimensionless
- Parameters
-
dlnActCoeffdlnX Output vector of derivatives of the log Activity Coefficients. length = m_kk
Definition at line 203 of file GibbsExcessVPSSTP.h.
◆ getPartialMolarVolumes()
|
virtual |
Return an array of partial molar volumes for the species in the mixture.
Units: m^3/kmol.
Frequently, for this class of thermodynamics representations, the excess Volume due to mixing is zero. Here, we set it as a default. It may be overridden in derived classes.
- Parameters
-
vbar Output vector of species partial molar volumes. Length = m_kk. units are m^3/kmol.
Reimplemented from ThermoPhase.
Reimplemented in MargulesVPSSTP, and RedlichKisterVPSSTP.
Definition at line 91 of file GibbsExcessVPSSTP.cpp.
References VPStandardStateTP::getStandardVolumes().
◆ getPartialMolarVolumesVector()
|
virtual |
Definition at line 97 of file GibbsExcessVPSSTP.cpp.
◆ addSpecies()
|
virtual |
The following methods are used in the process of constructing the phase and setting its parameters from a specification in an input file. They are not normally used in application programs. To see how they are used, see importPhase().
Reimplemented from VPStandardStateTP.
Reimplemented in IonsFromNeutralVPSSTP.
Definition at line 112 of file GibbsExcessVPSSTP.cpp.
References VPStandardStateTP::addSpecies(), GibbsExcessVPSSTP::d2lnActCoeffdT2_Scaled_, GibbsExcessVPSSTP::dlnActCoeffdlnN_, GibbsExcessVPSSTP::dlnActCoeffdlnN_diag_, GibbsExcessVPSSTP::dlnActCoeffdlnX_diag_, GibbsExcessVPSSTP::dlnActCoeffdT_Scaled_, GibbsExcessVPSSTP::lnActCoeff_Scaled_, Phase::m_kk, GibbsExcessVPSSTP::moleFractions_, and Array2D::resize().
Referenced by IonsFromNeutralVPSSTP::addSpecies().
◆ compositionChanged()
|
protectedvirtual |
Apply changes to the state which are needed after the composition changes.
This function is called after any call to setMassFractions(), setMoleFractions(), or similar. For phases which need to execute a callback after any change to the composition, it should be done by overriding this function rather than overriding all of the composition- setting functions. Derived class implementations of compositionChanged() should call the parent class method as well.
Reimplemented from Phase.
Reimplemented in IonsFromNeutralVPSSTP.
Definition at line 25 of file GibbsExcessVPSSTP.cpp.
References Phase::compositionChanged(), Phase::getMoleFractions(), and GibbsExcessVPSSTP::moleFractions_.
Referenced by IonsFromNeutralVPSSTP::compositionChanged().
◆ checkMFSum()
|
protected |
utility routine to check mole fraction sum
- Parameters
-
x vector of mole fractions.
Definition at line 102 of file GibbsExcessVPSSTP.cpp.
References Phase::m_kk.
Member Data Documentation
◆ moleFractions_
|
mutableprotected |
Storage for the current values of the mole fractions of the species.
This vector is kept up-to-date when the setState functions are called. Therefore, it may be considered to be an independent variable.
Note in order to do this, the setState functions are redefined to always keep this vector current.
Definition at line 244 of file GibbsExcessVPSSTP.h.
Referenced by GibbsExcessVPSSTP::addSpecies(), IonsFromNeutralVPSSTP::addSpecies(), GibbsExcessVPSSTP::calcDensity(), IonsFromNeutralVPSSTP::calcNeutralMoleculeMoleFractions(), GibbsExcessVPSSTP::compositionChanged(), MargulesVPSSTP::cp_mole(), RedlichKisterVPSSTP::cp_mole(), MargulesVPSSTP::enthalpy_mole(), RedlichKisterVPSSTP::enthalpy_mole(), MargulesVPSSTP::entropy_mole(), RedlichKisterVPSSTP::entropy_mole(), GibbsExcessVPSSTP::getActivities(), IonsFromNeutralVPSSTP::getChemPotentials(), MargulesVPSSTP::getChemPotentials(), RedlichKisterVPSSTP::getChemPotentials(), RedlichKisterVPSSTP::getdlnActCoeffdlnN_diag(), IonsFromNeutralVPSSTP::getdlnActCoeffds(), IonsFromNeutralVPSSTP::getNeutralMoleculeMoleGrads(), IonsFromNeutralVPSSTP::getPartialMolarEntropies(), MargulesVPSSTP::s_update_dlnActCoeff_dT(), and RedlichKisterVPSSTP::s_update_dlnActCoeff_dT().
◆ lnActCoeff_Scaled_
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mutableprotected |
Storage for the current values of the activity coefficients of the species.
Definition at line 248 of file GibbsExcessVPSSTP.h.
Referenced by GibbsExcessVPSSTP::addSpecies(), IonsFromNeutralVPSSTP::getActivityCoefficients(), MargulesVPSSTP::getChemPotentials(), RedlichKisterVPSSTP::getChemPotentials(), MargulesVPSSTP::getLnActivityCoefficients(), RedlichKisterVPSSTP::getLnActivityCoefficients(), IonsFromNeutralVPSSTP::getPartialMolarEntropies(), and IonsFromNeutralVPSSTP::s_update_lnActCoeff().
◆ dlnActCoeffdT_Scaled_
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mutableprotected |
Storage for the current derivative values of the gradients with respect to temperature of the log of the activity coefficients of the species.
Definition at line 252 of file GibbsExcessVPSSTP.h.
Referenced by GibbsExcessVPSSTP::addSpecies(), RedlichKisterVPSSTP::getdlnActCoeffds(), MargulesVPSSTP::getdlnActCoeffdT(), RedlichKisterVPSSTP::getdlnActCoeffdT(), IonsFromNeutralVPSSTP::getPartialMolarEnthalpies(), MargulesVPSSTP::getPartialMolarEnthalpies(), IonsFromNeutralVPSSTP::getPartialMolarEntropies(), MargulesVPSSTP::s_update_dlnActCoeff_dT(), RedlichKisterVPSSTP::s_update_dlnActCoeff_dT(), and IonsFromNeutralVPSSTP::s_update_dlnActCoeffdT().
◆ d2lnActCoeffdT2_Scaled_
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mutableprotected |
Storage for the current derivative values of the gradients with respect to temperature of the log of the activity coefficients of the species.
Definition at line 256 of file GibbsExcessVPSSTP.h.
Referenced by GibbsExcessVPSSTP::addSpecies(), MargulesVPSSTP::getd2lnActCoeffdT2(), RedlichKisterVPSSTP::getd2lnActCoeffdT2(), MargulesVPSSTP::s_update_dlnActCoeff_dT(), and RedlichKisterVPSSTP::s_update_dlnActCoeff_dT().
◆ dlnActCoeffdlnN_diag_
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mutableprotected |
Storage for the current derivative values of the gradients with respect to logarithm of the mole fraction of the log of the activity coefficients of the species.
Definition at line 261 of file GibbsExcessVPSSTP.h.
Referenced by GibbsExcessVPSSTP::addSpecies(), IonsFromNeutralVPSSTP::getdlnActCoeffdlnN_diag(), MargulesVPSSTP::getdlnActCoeffdlnN_diag(), IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN(), and IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN_diag().
◆ dlnActCoeffdlnX_diag_
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mutableprotected |
Storage for the current derivative values of the gradients with respect to logarithm of the mole fraction of the log of the activity coefficients of the species.
Definition at line 266 of file GibbsExcessVPSSTP.h.
Referenced by GibbsExcessVPSSTP::addSpecies(), IonsFromNeutralVPSSTP::getdlnActCoeffdlnX_diag(), MargulesVPSSTP::getdlnActCoeffdlnX_diag(), RedlichKisterVPSSTP::getdlnActCoeffdlnX_diag(), and IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnX_diag().
◆ dlnActCoeffdlnN_
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mutableprotected |
Storage for the current derivative values of the gradients with respect to logarithm of the species mole number of the log of the activity coefficients of the species.
dlnActCoeffdlnN_(k, m) is the derivative of ln(gamma_k) wrt ln mole number of species m
Definition at line 275 of file GibbsExcessVPSSTP.h.
Referenced by GibbsExcessVPSSTP::addSpecies(), IonsFromNeutralVPSSTP::getdlnActCoeffdlnN(), MargulesVPSSTP::getdlnActCoeffdlnN(), RedlichKisterVPSSTP::getdlnActCoeffdlnN(), MargulesVPSSTP::initLengths(), RedlichKisterVPSSTP::initLengths(), and IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN().
The documentation for this class was generated from the following files:
