Cantera 2.6.0

Public Member Functions | Protected Member Functions | Protected Attributes | List of all members
VPStandardStateTP Class Reference
Models of Phases of Matter » Thermodynamic Properties

This is a filter class for ThermoPhase that implements some preparatory steps for efficiently handling a variable pressure standard state for species. More...

`#include <VPStandardStateTP.h>`

Inheritance diagram for VPStandardStateTP:
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Collaboration diagram for VPStandardStateTP:
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## Public Member Functions
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
Constructors and Duplicators for VPStandardStateTP
| VPStandardStateTP ()
| Constructor. More...
virtual | ~VPStandardStateTP ()
virtual bool | isCompressible () const
| Return whether phase represents a compressible substance. More...
Utilities (VPStandardStateTP)
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...
Partial Molar Properties of the Solution (VPStandardStateTP)
virtual void | getChemPotentials_RT (doublereal *mu) const
| Get the array of non-dimensional species chemical potentials. More...
Properties of the Standard State of the Species in the Solution
Within VPStandardStateTP, these properties are calculated via a common routine, _updateStandardStateThermo(), which must be overloaded in inherited objects. The values are cached within this object, and are not recalculated unless the temperature or pressure changes.
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
Initialization Methods - For Internal use
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...
virtual bool | addSpecies (shared_ptr< Species > spec)
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...
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 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
| Return the standard concentration for the kth species. More...
virtual doublereal | logStandardConc (size_t k=0) const
| Natural logarithm of the standard concentration of the kth species. More...
virtual void | getActivities (doublereal *a) const
| Get the array of non-dimensional activities 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 | 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 | getPartialMolarVolumes (doublereal *vbar) const
| Return an array of partial molar volumes 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 (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 | 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 bool | isCompressible () const
| Return whether phase represents a compressible substance. 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...
virtual void | invalidateCache ()
| Invalidate any cached values which are normally updated only when a change in state is detected. 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 | calcDensity ()
| Calculate the density of the mixture using the partial molar volumes and mole fractions as input. More...
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...
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...
virtual void | compositionChanged ()
| Apply changes to the state which are needed after the composition changes. More...

## Protected Attributes
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...

## Thermodynamic Values for the Species Reference States
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...
const vector_fp & | Gibbs_RT_ref () const

## Detailed Description

This is a filter class for ThermoPhase that implements some preparatory steps for efficiently handling a variable pressure standard state for species.

Several concepts are introduced. The first concept is there are temporary variables for holding the species standard state values of Cp, H, S, G, and V at the last temperature and pressure called. These functions are not recalculated if a new call is made using the previous temperature and pressure.

To support the above functionality, pressure and temperature variables, m_Plast_ss and m_Tlast_ss, are kept which store the last pressure and temperature used in the evaluation of standard state properties.

This class is usually used for nearly incompressible phases. For those phases, it makes sense to change the equation of state independent variable from density to pressure. The variable m_Pcurrent contains the current value of the pressure within the phase.

Definition at line 43 of file VPStandardStateTP.h.

## Constructor & Destructor Documentation

## ◆ VPStandardStateTP()

VPStandardStateTP | ( |  | ) |

Constructor.

Definition at line 22 of file VPStandardStateTP.cpp.

## ◆ ~VPStandardStateTP()

~VPStandardStateTP | ( |  | ) |
| virtual

Definition at line 31 of file VPStandardStateTP.cpp.

## Member Function Documentation

## ◆ isCompressible()

virtual bool isCompressible | ( |  | ) | const
| inline virtual

Return whether phase represents a compressible substance.

Reimplemented from Phase.

Definition at line 53 of file VPStandardStateTP.h.

## ◆ standardStateConvention()

int standardStateConvention | ( |  | ) | const
| virtual

This method returns the convention used in specification of the standard state, of which there are currently two, temperature based, and variable pressure based.

Currently, there are two standard state conventions:

- Temperature-based activities cSS_CONVENTION_TEMPERATURE 0
  - default
- Variable Pressure and Temperature -based activities cSS_CONVENTION_VPSS 1
- Thermodynamics is set via slave ThermoPhase objects with nothing being carried out at this ThermoPhase object level cSS_CONVENTION_SLAVE 2

Reimplemented from ThermoPhase.

Definition at line 35 of file VPStandardStateTP.cpp.

References Cantera::cSS_CONVENTION_VPSS.

## ◆ getdlnActCoeffdlnN_diag()

virtual void getdlnActCoeffdlnN_diag | ( | doublereal * | dlnActCoeffdlnN_diag | ) | const
| inline virtual

Get the array of log species mole number derivatives of the log activity coefficients.

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, moles) that represents the standard state. This quantity is to be used in conjunction with derivatives of that species mole number variable when the derivative of the chemical potential is taken.

units = dimensionless

Parameters

  dlnActCoeffdlnN_diag | Output vector of derivatives of the log Activity Coefficients. length = m_kk

Reimplemented from ThermoPhase.

Reimplemented in IonsFromNeutralVPSSTP, MargulesVPSSTP, and RedlichKisterVPSSTP.

Definition at line 62 of file VPStandardStateTP.h.

Referenced by IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN_diag().

## ◆ getChemPotentials_RT()

void getChemPotentials_RT | ( | doublereal * | mu | ) | const
| virtual

Get the array of non-dimensional species chemical potentials.

These are partial molar Gibbs free energies, \( \mu_k / \hat R T \).

We close the loop on this function, here, calling getChemPotentials() and then dividing by RT. No need for child classes to handle.

Parameters

  mu | Output vector of non-dimensional species chemical potentials Length: m_kk.

Reimplemented from ThermoPhase.

Reimplemented in MaskellSolidSolnPhase.

Definition at line 40 of file VPStandardStateTP.cpp.

References ThermoPhase::getChemPotentials(), Phase::m_kk, and ThermoPhase::RT().

## ◆ getStandardChemPotentials()

void getStandardChemPotentials | ( | doublereal * | mu | ) | const
| virtual

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.

These are the standard state chemical potentials \( \mu^0_k(T,P) \). The values are evaluated at the current temperature and pressure of the solution

Parameters

  mu | Output vector of chemical potentials. Length: m_kk.

Reimplemented from ThermoPhase.

Reimplemented in MaskellSolidSolnPhase.

Definition at line 50 of file VPStandardStateTP.cpp.

References VPStandardStateTP::getGibbs_RT(), Phase::m_kk, and ThermoPhase::RT().

Referenced by DebyeHuckel::getChemPotentials(), HMWSoln::getChemPotentials(), IdealMolalSoln::getChemPotentials(), IdealSolnGasVPSS::getChemPotentials(), MargulesVPSSTP::getChemPotentials(), RedlichKisterVPSSTP::getChemPotentials(), and MolalityVPSSTP::getCsvReportData().

## ◆ getEnthalpy_RT()

void getEnthalpy_RT | ( | doublereal * | hrt | ) | const
| virtual

Get the nondimensional Enthalpy functions for the species at their standard states at the current T and P of the solution.

Parameters

  hrt | Output vector of nondimensional standard state enthalpies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 58 of file VPStandardStateTP.cpp.

References VPStandardStateTP::m_hss_RT, and VPStandardStateTP::updateStandardStateThermo().

Referenced by DebyeHuckel::getPartialMolarEnthalpies(), HMWSoln::getPartialMolarEnthalpies(), IdealMolalSoln::getPartialMolarEnthalpies(), IdealSolnGasVPSS::getPartialMolarEnthalpies(), IonsFromNeutralVPSSTP::getPartialMolarEnthalpies(), MargulesVPSSTP::getPartialMolarEnthalpies(), RedlichKisterVPSSTP::getPartialMolarEnthalpies(), and HMWSoln::relative_enthalpy().

## ◆ getEntropy_R()

void getEntropy_R | ( | doublereal * | sr | ) | const
| virtual

Get the array of nondimensional Entropy functions for the standard state species at the current T and P of the solution.

Parameters

  sr | Output vector of nondimensional standard state entropies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 64 of file VPStandardStateTP.cpp.

References VPStandardStateTP::m_sss_R, and VPStandardStateTP::updateStandardStateThermo().

Referenced by DebyeHuckel::getPartialMolarEntropies(), HMWSoln::getPartialMolarEntropies(), IdealMolalSoln::getPartialMolarEntropies(), IdealSolnGasVPSS::getPartialMolarEntropies(), IonsFromNeutralVPSSTP::getPartialMolarEntropies(), MargulesVPSSTP::getPartialMolarEntropies(), and RedlichKisterVPSSTP::getPartialMolarEntropies().

## ◆ getGibbs_RT()

void getGibbs_RT | ( | doublereal * | grt | ) | const
| virtual

Get the nondimensional Gibbs functions for the species in their standard states at the current T and P of the solution.

Parameters

  grt | Output vector of nondimensional standard state Gibbs free energies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 70 of file VPStandardStateTP.cpp.

References VPStandardStateTP::m_gss_RT, and VPStandardStateTP::updateStandardStateThermo().

Referenced by VPStandardStateTP::getStandardChemPotentials().

## ◆ getPureGibbs()

void getPureGibbs | ( | doublereal * | gpure | ) | const
| virtual

Get the Gibbs functions for the standard state of the species at the current T and P of the solution.

Units are Joules/kmol

Parameters

  gpure | Output vector of standard state Gibbs free energies. Length: m_kk.

Reimplemented from ThermoPhase.

Reimplemented in MaskellSolidSolnPhase.

Definition at line 76 of file VPStandardStateTP.cpp.

References VPStandardStateTP::m_gss_RT, Phase::m_kk, ThermoPhase::RT(), Cantera::scale(), and VPStandardStateTP::updateStandardStateThermo().

## ◆ getIntEnergy_RT()

void getIntEnergy_RT | ( | doublereal * | urt | ) | const
| virtual

Returns the vector of nondimensional Internal Energies of the standard state species at the current T and P of the solution.

Parameters

  urt | output vector of nondimensional standard state internal energies of the species. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 83 of file VPStandardStateTP.cpp.

References VPStandardStateTP::m_hss_RT, Phase::m_kk, VPStandardStateTP::m_Plast_ss, VPStandardStateTP::m_Vss, ThermoPhase::RT(), and VPStandardStateTP::updateStandardStateThermo().

Referenced by IdealSolnGasVPSS::getPartialMolarIntEnergies().

## ◆ getCp_R()

void getCp_R | ( | doublereal * | cpr | ) | const
| virtual

Get the nondimensional Heat Capacities at constant pressure for the species standard states at the current T and P of the solution.

Parameters

  cpr | Output vector of nondimensional standard state heat capacities. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 92 of file VPStandardStateTP.cpp.

References VPStandardStateTP::m_cpss_R, and VPStandardStateTP::updateStandardStateThermo().

Referenced by DebyeHuckel::getPartialMolarCp(), HMWSoln::getPartialMolarCp(), IdealMolalSoln::getPartialMolarCp(), IdealSolnGasVPSS::getPartialMolarCp(), MargulesVPSSTP::getPartialMolarCp(), and RedlichKisterVPSSTP::getPartialMolarCp().

## ◆ getStandardVolumes() [1/2]

void getStandardVolumes | ( | doublereal * | vol | ) | const
| virtual

Get the molar volumes of the species standard states at the current T and P of the solution.

units = m^3 / kmol

Parameters

  vol | Output vector containing the standard state volumes. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 98 of file VPStandardStateTP.cpp.

References VPStandardStateTP::m_Vss, and VPStandardStateTP::updateStandardStateThermo().

Referenced by IdealSolnGasVPSS::calcDensity(), IdealSolnGasVPSS::getActivityConcentrations(), DebyeHuckel::getPartialMolarVolumes(), GibbsExcessVPSSTP::getPartialMolarVolumes(), HMWSoln::getPartialMolarVolumes(), IdealMolalSoln::getPartialMolarVolumes(), IdealSolnGasVPSS::getPartialMolarVolumes(), RedlichKisterVPSSTP::getPartialMolarVolumes(), HMWSoln::standardConcentration(), and IdealSolnGasVPSS::standardConcentration().

## ◆ getStandardVolumes() [2/2]

const vector_fp & getStandardVolumes | ( |  | ) | const
| virtual

Definition at line 103 of file VPStandardStateTP.cpp.

## ◆ setTemperature()

void setTemperature | ( | const doublereal | temp | ) |
| virtual

Set the temperature of the phase.

Currently this passes down to setState_TP(). It does not make sense to calculate the standard state without first setting T and P.

Parameters

  temp | Temperature (kelvin)

Reimplemented from Phase.

Definition at line 200 of file VPStandardStateTP.cpp.

References VPStandardStateTP::m_Pcurrent, VPStandardStateTP::setState_TP(), and VPStandardStateTP::updateStandardStateThermo().

## ◆ setPressure()

void setPressure | ( | doublereal | p | ) |
| virtual

Set the internally stored pressure (Pa) at constant temperature and composition.

Currently this passes down to setState_TP(). It does not make sense to calculate the standard state without first setting T and P.

Parameters

  p | input Pressure (Pa)

Reimplemented from Phase.

Reimplemented in IdealSolnGasVPSS, and MaskellSolidSolnPhase.

Definition at line 206 of file VPStandardStateTP.cpp.

References VPStandardStateTP::setState_TP(), Phase::temperature(), and VPStandardStateTP::updateStandardStateThermo().

Referenced by MolalityVPSSTP::setStateFromXML().

## ◆ setState_TP()

void setState_TP | ( | doublereal | T,
|  | doublereal | pres
| ) |  |
| virtual

Set the temperature and pressure at the same time.

Note this function triggers a reevaluation of the standard state quantities.

Parameters

  T | temperature (kelvin)
  pres | pressure (pascal)

Reimplemented from ThermoPhase.

Definition at line 217 of file VPStandardStateTP.cpp.

References VPStandardStateTP::calcDensity(), VPStandardStateTP::m_Pcurrent, Phase::setTemperature(), and VPStandardStateTP::updateStandardStateThermo().

Referenced by VPStandardStateTP::setPressure(), MolalityVPSSTP::setState_TPM(), and VPStandardStateTP::setTemperature().

## ◆ pressure()

virtual doublereal pressure | ( |  | ) | const
| inline virtual

Returns the current pressure of the phase.

The pressure is an independent variable in this phase. Its current value is stored in the object VPStandardStateTP.

Returns
  the pressure in pascals.

Reimplemented from Phase.

Reimplemented in MaskellSolidSolnPhase.

Definition at line 140 of file VPStandardStateTP.h.

References VPStandardStateTP::m_Pcurrent.

Referenced by HMWSoln::calcDensity(), IonsFromNeutralVPSSTP::calcDensity(), HMWSoln::s_update_d2lnMolalityActCoeff_dT2(), HMWSoln::s_update_dlnMolalityActCoeff_dP(), HMWSoln::s_update_dlnMolalityActCoeff_dT(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dP(), and HMWSoln::satPressure().

## ◆ updateStandardStateThermo()

void updateStandardStateThermo | ( |  | ) | const
| virtual

Updates the standard state thermodynamic functions at the current T and P of the solution.

If m_useTmpStandardStateStorage is true, this function must be called for every call to functions in this class. It checks to see whether the temperature or pressure has changed and thus the ss thermodynamics functions for all of the species must be recalculated.

This function is responsible for updating the following internal members, when m_useTmpStandardStateStorage is true.

- m_hss_RT;
- m_cpss_R;
- m_gss_RT;
- m_sss_R;
- m_Vss

If m_useTmpStandardStateStorage is not true, this function may be required to be called by child classes to update internal member data.

Definition at line 297 of file VPStandardStateTP.cpp.

References VPStandardStateTP::_updateStandardStateThermo(), VPStandardStateTP::m_Pcurrent, VPStandardStateTP::m_Plast_ss, ThermoPhase::m_tlast, VPStandardStateTP::m_Tlast_ss, and Phase::temperature().

Referenced by IdealSolnGasVPSS::cp_mole(), IdealSolnGasVPSS::enthalpy_mole(), IdealSolnGasVPSS::entropy_mole(), HMWSoln::getActivities(), VPStandardStateTP::getCp_R(), VPStandardStateTP::getCp_R_ref(), VPStandardStateTP::getEnthalpy_RT(), VPStandardStateTP::getEnthalpy_RT_ref(), VPStandardStateTP::getEntropy_R(), VPStandardStateTP::getEntropy_R_ref(), VPStandardStateTP::getGibbs_ref(), VPStandardStateTP::getGibbs_RT(), VPStandardStateTP::getGibbs_RT_ref(), VPStandardStateTP::getIntEnergy_RT(), VPStandardStateTP::getPureGibbs(), VPStandardStateTP::getStandardVolumes(), VPStandardStateTP::getStandardVolumes_ref(), HMWSoln::getUnscaledMolalityActivityCoefficients(), IdealSolnGasVPSS::setPressure(), VPStandardStateTP::setPressure(), VPStandardStateTP::setState_TP(), VPStandardStateTP::setTemperature(), and IdealSolnGasVPSS::setToEquilState().

## ◆ minTemp()

double minTemp | ( | size_t | k = `npos` | ) | const
| virtual

Minimum temperature for which the thermodynamic data for the species or phase are valid.

If no argument is supplied, the value returned will be the lowest temperature at which the data for all species are valid. Otherwise, the value will be only for species k. This function is a wrapper that calls the species thermo minTemp function.

Parameters

  k | index of the species. Default is -1, which will return the max of the min value over all species.

Reimplemented from ThermoPhase.

Definition at line 305 of file VPStandardStateTP.cpp.

References VPStandardStateTP::m_minTemp, VPStandardStateTP::m_PDSS_storage, and Cantera::npos.

## ◆ maxTemp()

double maxTemp | ( | size_t | k = `npos` | ) | const
| virtual

Maximum temperature for which the thermodynamic data for the species are valid.

If no argument is supplied, the value returned will be the highest temperature at which the data for all species are valid. Otherwise, the value will be only for species k. This function is a wrapper that calls the species thermo maxTemp function.

Parameters

  k | index of the species. Default is -1, which will return the min of the max value over all species.

Reimplemented from ThermoPhase.

Definition at line 314 of file VPStandardStateTP.cpp.

References VPStandardStateTP::m_maxTemp, VPStandardStateTP::m_PDSS_storage, and Cantera::npos.

## ◆ calcDensity()

void calcDensity | ( |  | ) |
| protected virtual

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 function is not a member of the ThermoPhase base class.

Reimplemented in DebyeHuckel, GibbsExcessVPSSTP, HMWSoln, IdealMolalSoln, IdealSolnGasVPSS, IonsFromNeutralVPSSTP, and MaskellSolidSolnPhase.

Definition at line 212 of file VPStandardStateTP.cpp.

Referenced by VPStandardStateTP::setState_TP().

## ◆ _updateStandardStateThermo()

void _updateStandardStateThermo | ( |  | ) | const
| protected virtual

Updates the standard state thermodynamic functions at the current T and P of the solution.

If m_useTmpStandardStateStorage is true, this function must be called for every call to functions in this class.

This function is responsible for updating the following internal members, when m_useTmpStandardStateStorage is true.

- m_hss_RT;
- m_cpss_R;
- m_gss_RT;
- m_sss_R;
- m_Vss

This function doesn't check to see if the temperature or pressure has changed. It automatically assumes that it has changed. If m_useTmpStandardStateStorage is not true, this function may be required to be called by child classes to update internal member data..

Definition at line 271 of file VPStandardStateTP.cpp.

References PDSS::cp_R(), PDSS::cp_R_ref(), PDSS::enthalpy_RT(), PDSS::enthalpy_RT_ref(), PDSS::entropy_R(), PDSS::entropy_R_ref(), VPStandardStateTP::m_cp0_R, VPStandardStateTP::m_cpss_R, VPStandardStateTP::m_g0_RT, VPStandardStateTP::m_gss_RT, VPStandardStateTP::m_h0_RT, VPStandardStateTP::m_hss_RT, Phase::m_kk, VPStandardStateTP::m_Pcurrent, VPStandardStateTP::m_PDSS_storage, VPStandardStateTP::m_Plast_ss, VPStandardStateTP::m_s0_R, VPStandardStateTP::m_sss_R, ThermoPhase::m_tlast, VPStandardStateTP::m_Tlast_ss, VPStandardStateTP::m_V0, VPStandardStateTP::m_Vss, PDSS::molarVolume(), PDSS::molarVolume_ref(), PDSS::setState_TP(), and Phase::temperature().

Referenced by DebyeHuckel::getActivities(), IdealMolalSoln::getActivities(), DebyeHuckel::getMolalityActivityCoefficients(), and VPStandardStateTP::updateStandardStateThermo().

## ◆ getEnthalpy_RT_ref()

void getEnthalpy_RT_ref | ( | doublereal * | hrt | ) | const
| virtual

There are also temporary variables for holding the species reference- state values of Cp, H, S, and V at the last temperature and reference pressure called. These functions are not recalculated if a new call is made using the previous temperature. All calculations are done within the routine _updateRefStateThermo().

Reimplemented from ThermoPhase.

Definition at line 111 of file VPStandardStateTP.cpp.

References VPStandardStateTP::m_h0_RT, and VPStandardStateTP::updateStandardStateThermo().

## ◆ getGibbs_RT_ref()

void getGibbs_RT_ref | ( | doublereal * | grt | ) | const
| virtual

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.

Parameters

  grt | Output vector containing the nondimensional reference state Gibbs Free energies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 117 of file VPStandardStateTP.cpp.

References VPStandardStateTP::m_g0_RT, and VPStandardStateTP::updateStandardStateThermo().

## ◆ Gibbs_RT_ref()

const vector_fp & Gibbs_RT_ref | ( |  | ) | const
| protected

Definition at line 130 of file VPStandardStateTP.cpp.

## ◆ getGibbs_ref()

void getGibbs_ref | ( | doublereal * | g | ) | const
| virtual

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.

Parameters

  g | Output vector containing the reference state Gibbs Free energies. Length: m_kk. Units: J/kmol.

Reimplemented from ThermoPhase.

Definition at line 123 of file VPStandardStateTP.cpp.

References VPStandardStateTP::m_g0_RT, Phase::m_kk, ThermoPhase::RT(), Cantera::scale(), and VPStandardStateTP::updateStandardStateThermo().

## ◆ getEntropy_R_ref()

void getEntropy_R_ref | ( | doublereal * | er | ) | const
| virtual

Returns the vector of nondimensional entropies of the reference state at the current temperature of the solution and the reference pressure for each species.

Parameters

  er | Output vector containing the nondimensional reference state entropies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 136 of file VPStandardStateTP.cpp.

References VPStandardStateTP::m_s0_R, and VPStandardStateTP::updateStandardStateThermo().

## ◆ getCp_R_ref()

void getCp_R_ref | ( | doublereal * | cprt | ) | const
| virtual

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.

Parameters

  cprt | Output vector of nondimensional reference state heat capacities at constant pressure for the species. Length: m_kk

Reimplemented from ThermoPhase.

Definition at line 142 of file VPStandardStateTP.cpp.

References VPStandardStateTP::m_cp0_R, and VPStandardStateTP::updateStandardStateThermo().

## ◆ getStandardVolumes_ref()

void getStandardVolumes_ref | ( | doublereal * | vol | ) | const
| virtual

Get the molar volumes of the species reference states at the current T and P_ref of the solution.

units = m^3 / kmol

Parameters

  vol | Output vector containing the standard state volumes. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 148 of file VPStandardStateTP.cpp.

References VPStandardStateTP::m_Vss, and VPStandardStateTP::updateStandardStateThermo().

## ◆ initThermo()

void initThermo | ( |  | ) |
| 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 ThermoPhase.

Reimplemented in DebyeHuckel, HMWSoln, IdealMolalSoln, IdealSolnGasVPSS, IonsFromNeutralVPSSTP, MargulesVPSSTP, MaskellSolidSolnPhase, MolalityVPSSTP, and RedlichKisterVPSSTP.

Definition at line 154 of file VPStandardStateTP.cpp.

References PDSS::initThermo(), ThermoPhase::initThermo(), Phase::m_kk, and VPStandardStateTP::m_PDSS_storage.

Referenced by IdealSolnGasVPSS::initThermo(), IonsFromNeutralVPSSTP::initThermo(), MargulesVPSSTP::initThermo(), MolalityVPSSTP::initThermo(), and RedlichKisterVPSSTP::initThermo().

## ◆ getSpeciesParameters()

void getSpeciesParameters | ( | const std::string & | name,
|  | AnyMap & | speciesNode
| ) |  | const
| virtual

Get phase-specific parameters of a Species object such that an identical one could be reconstructed and added to this phase.

Parameters

  name | Name of the species
  speciesNode | Mapping to be populated with parameters

Reimplemented from ThermoPhase.

Reimplemented in DebyeHuckel.

Definition at line 167 of file VPStandardStateTP.cpp.

References PDSS::getParameters(), AnyMap::getString(), Phase::name(), and Phase::speciesIndex().

Referenced by DebyeHuckel::getSpeciesParameters().

## ◆ addSpecies() [1/2]

bool addSpecies | ( | shared_ptr< Species > | spec | ) |
| 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 ThermoPhase.

Reimplemented in DebyeHuckel, GibbsExcessVPSSTP, IdealMolalSoln, IdealSolnGasVPSS, IonsFromNeutralVPSSTP, and MolalityVPSSTP.

Definition at line 176 of file VPStandardStateTP.cpp.

References Phase::addSpecies(), MultiSpeciesThermo::install_STIT(), VPStandardStateTP::m_cp0_R, VPStandardStateTP::m_cpss_R, VPStandardStateTP::m_g0_RT, VPStandardStateTP::m_gss_RT, VPStandardStateTP::m_h0_RT, VPStandardStateTP::m_hss_RT, Phase::m_kk, VPStandardStateTP::m_s0_R, ThermoPhase::m_spthermo, VPStandardStateTP::m_sss_R, VPStandardStateTP::m_V0, and VPStandardStateTP::m_Vss.

Referenced by GibbsExcessVPSSTP::addSpecies(), IdealSolnGasVPSS::addSpecies(), and MolalityVPSSTP::addSpecies().

## ◆ installPDSS()

void installPDSS | ( | size_t | k,
|  | std::unique_ptr< PDSS > && | pdss
| ) |  |

Install a PDSS object for species k

Definition at line 237 of file VPStandardStateTP.cpp.

References VPStandardStateTP::m_maxTemp, VPStandardStateTP::m_minTemp, VPStandardStateTP::m_PDSS_storage, Phase::molecularWeight(), Species::name, Phase::species(), and Species::thermo.

Referenced by Cantera::importPhase().

## ◆ providePDSS() [1/2]

PDSS * providePDSS | ( | size_t | k | ) |

Definition at line 255 of file VPStandardStateTP.cpp.

## ◆ providePDSS() [2/2]

const PDSS * providePDSS | ( | size_t | k | ) | const

Definition at line 260 of file VPStandardStateTP.cpp.

## ◆ invalidateCache()

void invalidateCache | ( |  | ) |
| protected virtual

Invalidate any cached values which are normally updated only when a change in state is detected.

Reimplemented from ThermoPhase.

Definition at line 265 of file VPStandardStateTP.cpp.

References ThermoPhase::invalidateCache(), and VPStandardStateTP::m_Tlast_ss.

## ◆ addSpecies() [2/2]

bool addSpecies | ( | shared_ptr< Species > | spec | ) |
| virtual

Add a Species to this Phase.

Returns `true` if the species was successfully added, or `false` if the species was ignored.

Derived classes which need to size arrays according to the number of species should overload this method. The derived class implementation should call the base class method, and, if this returns `true` (indicating that the species has been added), adjust their array sizes accordingly.

See also
  ignoreUndefinedElements addUndefinedElements throwUndefinedElements

Reimplemented from ThermoPhase.

Definition at line 794 of file Phase.cpp.

## Member Data Documentation

## ◆ m_Pcurrent

doublereal m_Pcurrent
| protected

Current value of the pressure - state variable.

Because we are now using the pressure as a state variable, we need to carry it along within this object

units = Pascals

Definition at line 273 of file VPStandardStateTP.h.

Referenced by VPStandardStateTP::_updateStandardStateThermo(), VPStandardStateTP::pressure(), IdealSolnGasVPSS::setPressure(), VPStandardStateTP::setState_TP(), VPStandardStateTP::setTemperature(), and VPStandardStateTP::updateStandardStateThermo().

## ◆ m_minTemp

double m_minTemp
| protected

The minimum temperature at which data for all species is valid.

Definition at line 276 of file VPStandardStateTP.h.

Referenced by VPStandardStateTP::installPDSS(), and VPStandardStateTP::minTemp().

## ◆ m_maxTemp

double m_maxTemp
| protected

The maximum temperature at which data for all species is valid.

Definition at line 279 of file VPStandardStateTP.h.

Referenced by VPStandardStateTP::installPDSS(), and VPStandardStateTP::maxTemp().

## ◆ m_Tlast_ss

doublereal m_Tlast_ss
| mutable protected

The last temperature at which the standard state thermodynamic properties were calculated at.

Definition at line 283 of file VPStandardStateTP.h.

Referenced by VPStandardStateTP::_updateStandardStateThermo(), VPStandardStateTP::invalidateCache(), and VPStandardStateTP::updateStandardStateThermo().

## ◆ m_Plast_ss

doublereal m_Plast_ss
| mutable protected

The last pressure at which the Standard State thermodynamic properties were calculated at.

Definition at line 287 of file VPStandardStateTP.h.

Referenced by VPStandardStateTP::_updateStandardStateThermo(), VPStandardStateTP::getIntEnergy_RT(), and VPStandardStateTP::updateStandardStateThermo().

## ◆ m_PDSS_storage

std::vector<std::unique_ptr<PDSS> > m_PDSS_storage
| protected

Storage for the PDSS objects for the species.

Storage is in species index order. VPStandardStateTp owns each of the objects. Copy operations are deep.

Definition at line 294 of file VPStandardStateTP.h.

Referenced by VPStandardStateTP::_updateStandardStateThermo(), VPStandardStateTP::initThermo(), VPStandardStateTP::installPDSS(), VPStandardStateTP::maxTemp(), and VPStandardStateTP::minTemp().

## ◆ m_h0_RT

vector_fp m_h0_RT
| mutable protected

Vector containing the species reference enthalpies at T = m_tlast and P = p_ref.

Definition at line 298 of file VPStandardStateTP.h.

Referenced by VPStandardStateTP::_updateStandardStateThermo(), VPStandardStateTP::addSpecies(), and VPStandardStateTP::getEnthalpy_RT_ref().

## ◆ m_cp0_R

vector_fp m_cp0_R
| mutable protected

Vector containing the species reference constant pressure heat capacities at T = m_tlast and P = p_ref.

Definition at line 302 of file VPStandardStateTP.h.

Referenced by VPStandardStateTP::_updateStandardStateThermo(), VPStandardStateTP::addSpecies(), and VPStandardStateTP::getCp_R_ref().

## ◆ m_g0_RT

vector_fp m_g0_RT
| mutable protected

Vector containing the species reference Gibbs functions at T = m_tlast and P = p_ref.

Definition at line 306 of file VPStandardStateTP.h.

Referenced by VPStandardStateTP::_updateStandardStateThermo(), VPStandardStateTP::addSpecies(), VPStandardStateTP::getGibbs_ref(), VPStandardStateTP::getGibbs_RT_ref(), and IdealSolnGasVPSS::setToEquilState().

## ◆ m_s0_R

vector_fp m_s0_R
| mutable protected

Vector containing the species reference entropies at T = m_tlast and P = p_ref.

Definition at line 310 of file VPStandardStateTP.h.

Referenced by VPStandardStateTP::_updateStandardStateThermo(), VPStandardStateTP::addSpecies(), and VPStandardStateTP::getEntropy_R_ref().

## ◆ m_V0

vector_fp m_V0
| mutable protected

Vector containing the species reference molar volumes.

Definition at line 313 of file VPStandardStateTP.h.

Referenced by VPStandardStateTP::_updateStandardStateThermo(), and VPStandardStateTP::addSpecies().

## ◆ m_hss_RT

vector_fp m_hss_RT
| mutable protected

Vector containing the species Standard State enthalpies at T = m_tlast and P = m_plast.

Definition at line 317 of file VPStandardStateTP.h.

Referenced by VPStandardStateTP::_updateStandardStateThermo(), VPStandardStateTP::addSpecies(), IdealSolnGasVPSS::enthalpy_mole(), VPStandardStateTP::getEnthalpy_RT(), and VPStandardStateTP::getIntEnergy_RT().

## ◆ m_cpss_R

vector_fp m_cpss_R
| mutable protected

Vector containing the species Standard State constant pressure heat capacities at T = m_tlast and P = m_plast.

Definition at line 321 of file VPStandardStateTP.h.

Referenced by VPStandardStateTP::_updateStandardStateThermo(), VPStandardStateTP::addSpecies(), IdealSolnGasVPSS::cp_mole(), and VPStandardStateTP::getCp_R().

## ◆ m_gss_RT

vector_fp m_gss_RT
| mutable protected

Vector containing the species Standard State Gibbs functions at T = m_tlast and P = m_plast.

Definition at line 325 of file VPStandardStateTP.h.

Referenced by VPStandardStateTP::_updateStandardStateThermo(), VPStandardStateTP::addSpecies(), VPStandardStateTP::getGibbs_RT(), and VPStandardStateTP::getPureGibbs().

## ◆ m_sss_R

vector_fp m_sss_R
| mutable protected

Vector containing the species Standard State entropies at T = m_tlast and P = m_plast.

Definition at line 329 of file VPStandardStateTP.h.

Referenced by VPStandardStateTP::_updateStandardStateThermo(), VPStandardStateTP::addSpecies(), IdealSolnGasVPSS::entropy_mole(), and VPStandardStateTP::getEntropy_R().

## ◆ m_Vss

vector_fp m_Vss
| mutable protected

Vector containing the species standard state volumes at T = m_tlast and P = m_plast.

Definition at line 333 of file VPStandardStateTP.h.

Referenced by VPStandardStateTP::_updateStandardStateThermo(), VPStandardStateTP::addSpecies(), VPStandardStateTP::getIntEnergy_RT(), VPStandardStateTP::getStandardVolumes(), and VPStandardStateTP::getStandardVolumes_ref().

The documentation for this class was generated from the following files:

- VPStandardStateTP.h
- VPStandardStateTP.cpp