Cantera 2.6.0

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

This phase object consists of a single component that can be a gas, a liquid, a mixed gas-liquid fluid, or a fluid beyond its critical point. More...

`#include <PureFluidPhase.h>`

Inheritance diagram for PureFluidPhase:
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Collaboration diagram for PureFluidPhase:
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## Public Member Functions
| PureFluidPhase ()
| Empty Base Constructor. More...
virtual std::string | type () const
| String indicating the thermodynamic model implemented. More...
virtual std::string | phaseOfMatter () const
| String indicating the mechanical phase of the matter in this Phase. More...
void | setSubstance (const std::string &name)
| Set the name of the TPX substance to use for the equation of state. 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::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 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...
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 | pressure () const
| Return the thermodynamic pressure (Pa). More...
virtual void | setPressure (doublereal p)
| sets the thermodynamic pressure (Pa). More...
virtual void | setTemperature (const double T)
| Set the internally stored temperature of the phase (K). More...
virtual void | setDensity (const double rho)
| Set the internally stored density (kg/m^3) of the phase. More...
virtual void | getChemPotentials (doublereal *mu) const
| Get the species chemical potentials. Units: J/kmol. 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 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 void | getActivities (doublereal *a) const
| Get the array of non-dimensional activities at the current solution temperature, pressure, and solution concentration. 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...
tpx::Substance & | TPX_Substance ()
| Returns a reference to the substance object. More...
virtual void | initThermo ()
| Initialize the ThermoPhase object after all species have been set up. More...
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 | setParametersFromXML (const XML_Node &eosdata)
| Set equation of state parameter values from XML entries. More...
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 bool | compatibleWithMultiPhase () const
| Indicates whether this phase type can be used with class MultiPhase for equilibrium calculations. More...
Properties of the Standard State of the Species in the Solution
virtual void | getStandardChemPotentials (doublereal *mu) const
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...
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...
Setting the State
These methods set all or part of the thermodynamic state.
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_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_SP (double s, double p, double tol=1e-9)
| Set the specific entropy (J/kg/K) and pressure (Pa). 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...
Critical State Properties
virtual doublereal | critTemperature () const
| Critical temperature (K). More...
virtual doublereal | critPressure () const
| Critical pressure (Pa). More...
virtual doublereal | critDensity () const
| Critical density (kg/m3). More...
Saturation properties.
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...
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 bool | isIdeal () const
| Boolean indicating whether phase is ideal. 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...
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 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 doublereal | logStandardConc (size_t k=0) const
| Natural logarithm of the standard concentration of the kth species. 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_RT (doublereal *mu) const
| Get the array of non-dimensional species chemical potentials These are partial molar Gibbs free energies. More...
void | getElectrochemPotentials (doublereal *mu) const
| Get the species electrochemical potentials. 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 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...
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...
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_TP (doublereal t, doublereal p)
| Set the temperature (K) and pressure (Pa) 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_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 doublereal | critVolume () const
| Critical volume (m3/kmol). More...
virtual doublereal | critCompressibility () const
| Critical compressibility (unitless). More...
void | setState_TPQ (double T, double P, double Q)
| Set the temperature, pressure, and vapor fraction (quality). More...
virtual bool | addSpecies (shared_ptr< Species > spec)
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...
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...
const AnyMap & | input () const
| Access input data associated with the phase description. More...
AnyMap & | input ()
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 | invalidateCache ()
| Invalidate any cached values which are normally updated only when a change in state is detected. 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_diag (doublereal *dlnActCoeffdlnN_diag) const
| Get the array of log species mole number 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 | getdlnActCoeffdlnN_numderiv (const size_t ld, doublereal *const dlnActCoeffdlnN)
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 | 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
void | Set (tpx::PropertyPair::type n, double x, double y) const
| Main call to the tpx level to set the state of the system. 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...

## Private Attributes
std::unique_ptr< tpx::Substance > | m_sub
| Pointer to the underlying tpx object Substance that does the work. More...
int | m_subflag
| Int indicating the type of the fluid. More...
std::string | m_tpx_name
| Name for this substance used by the TPX package. More...
doublereal | m_mw
| Molecular weight of the substance (kg kmol-1) More...
bool | m_verbose
| flag to turn on some printing. More...

## Additional Inherited Members
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

This phase object consists of a single component that can be a gas, a liquid, a mixed gas-liquid fluid, or a fluid beyond its critical point.

The object inherits from ThermoPhase. However, it's built on top of the tpx package.

Definition at line 30 of file PureFluidPhase.h.

## Constructor & Destructor Documentation

## ◆ PureFluidPhase()

PureFluidPhase | ( |  | ) |

Empty Base Constructor.

Definition at line 24 of file PureFluidPhase.cpp.

## Member Function Documentation

## ◆ type()

virtual std::string type | ( |  | ) | const
| inline virtual

String indicating the thermodynamic model implemented.

Usually corresponds to the name of the derived class, less any suffixes such as "Phase", TP", "VPSS", etc.

Reimplemented from ThermoPhase.

Definition at line 36 of file PureFluidPhase.h.

## ◆ phaseOfMatter()

std::string phaseOfMatter | ( |  | ) | const
| virtual

String indicating the mechanical phase of the matter in this Phase.

Options for the string are:

- `supercritical`
- `gas`
- `liquid`
- `liquid-gas-mix`

If the temperature or pressure are greater than the critical temperature or pressure, respectively, the mechanical phase is `supercritical`. If the underlying tpx::TwoPhase() returns `True`, the mechanical phase is `liquid-gas-mix`. If the temperature is greater than the saturation temperature at the current pressure, the mechanical phase is `gas`. Otherwise, the mechanical phase is `liquid`.

Reimplemented from ThermoPhase.

Definition at line 92 of file PureFluidPhase.cpp.

References PureFluidPhase::critPressure(), PureFluidPhase::critTemperature(), PureFluidPhase::m_sub, PureFluidPhase::pressure(), and Phase::temperature().

## ◆ setSubstance()

void setSubstance | ( | const std::string & | name | ) |
| inline

Set the name of the TPX substance to use for the equation of state.

This function should be called before initThermo().

Definition at line 59 of file PureFluidPhase.h.

References PureFluidPhase::m_tpx_name, and Phase::name().

Referenced by PureFluidPhase::initThermo().

## ◆ isPure()

virtual bool isPure | ( |  | ) | const
| inline virtual

Return whether phase represents a pure (single species) substance.

Reimplemented from Phase.

Definition at line 63 of file PureFluidPhase.h.

## ◆ hasPhaseTransition()

virtual bool hasPhaseTransition | ( |  | ) | const
| inline virtual

Return whether phase represents a substance with phase transitions.

Reimplemented from Phase.

Definition at line 67 of file PureFluidPhase.h.

## ◆ fullStates()

std::vector< std::string > fullStates | ( |  | ) | const
| virtual

Return a vector containing full states defining a phase.

Full states list combinations of properties that allow for the specification of a thermodynamic state based on user input. Properties and states are represented by single letter acronyms, and combinations of letters, respectively (for example, "TDY", "TPX", "SVX"). Supported property acronyms are: "T": temperature "P": pressure "D": density "X": mole fractions "Y": mass fractions "T": temperature "U": specific internal energy "V": specific volume "H": specific enthalpy "S": specific entropy "Q": vapor fraction

Reimplemented from Phase.

Definition at line 81 of file PureFluidPhase.cpp.

## ◆ partialStates()

std::vector< std::string > partialStates | ( |  | ) | const
| virtual

Return a vector of settable partial property sets within a phase.

Partial states encompass all valid combinations of properties that allow for the specification of a state while ignoring species concentrations (such as "TD", "TP", "SV").

Reimplemented from Phase.

Definition at line 87 of file PureFluidPhase.cpp.

## ◆ 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 105 of file PureFluidPhase.cpp.

References PureFluidPhase::m_sub.

## ◆ 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 110 of file PureFluidPhase.cpp.

References PureFluidPhase::m_sub.

## ◆ enthalpy_mole()

doublereal enthalpy_mole | ( |  | ) | const
| virtual

Molar enthalpy. Units: J/kmol.

Reimplemented from ThermoPhase.

Definition at line 115 of file PureFluidPhase.cpp.

References PureFluidPhase::m_mw, and PureFluidPhase::m_sub.

Referenced by PureFluidPhase::getEnthalpy_RT(), and PureFluidPhase::getPartialMolarEnthalpies().

## ◆ intEnergy_mole()

doublereal intEnergy_mole | ( |  | ) | const
| virtual

Molar internal energy. Units: J/kmol.

Reimplemented from ThermoPhase.

Definition at line 120 of file PureFluidPhase.cpp.

References PureFluidPhase::m_mw, and PureFluidPhase::m_sub.

Referenced by PureFluidPhase::getPartialMolarIntEnergies().

## ◆ entropy_mole()

doublereal entropy_mole | ( |  | ) | const
| virtual

Molar entropy. Units: J/kmol/K.

Reimplemented from ThermoPhase.

Definition at line 125 of file PureFluidPhase.cpp.

References PureFluidPhase::m_mw, and PureFluidPhase::m_sub.

Referenced by PureFluidPhase::getEntropy_R(), and PureFluidPhase::getPartialMolarEntropies().

## ◆ gibbs_mole()

doublereal gibbs_mole | ( |  | ) | const
| virtual

Molar Gibbs function. Units: J/kmol.

Reimplemented from ThermoPhase.

Definition at line 130 of file PureFluidPhase.cpp.

References PureFluidPhase::m_mw, and PureFluidPhase::m_sub.

Referenced by PureFluidPhase::getChemPotentials(), PureFluidPhase::getGibbs_RT(), and PureFluidPhase::getStandardChemPotentials().

## ◆ cp_mole()

doublereal cp_mole | ( |  | ) | const
| virtual

Molar heat capacity at constant pressure. Units: J/kmol/K.

Reimplemented from ThermoPhase.

Definition at line 135 of file PureFluidPhase.cpp.

References PureFluidPhase::m_mw, and PureFluidPhase::m_sub.

Referenced by PureFluidPhase::getPartialMolarCp().

## ◆ cv_mole()

doublereal cv_mole | ( |  | ) | const
| virtual

Molar heat capacity at constant volume. Units: J/kmol/K.

Reimplemented from ThermoPhase.

Definition at line 140 of file PureFluidPhase.cpp.

References PureFluidPhase::m_mw, and PureFluidPhase::m_sub.

## ◆ pressure()

doublereal pressure | ( |  | ) | const
| virtual

Return the thermodynamic pressure (Pa).

This method calculates the current pressure consistent with the independent variables, T, rho.

Reimplemented from Phase.

Definition at line 145 of file PureFluidPhase.cpp.

References PureFluidPhase::m_sub.

Referenced by PureFluidPhase::getEnthalpy_RT_ref(), PureFluidPhase::getEntropy_R_ref(), PureFluidPhase::getGibbs_RT_ref(), and PureFluidPhase::phaseOfMatter().

## ◆ setPressure()

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

sets the thermodynamic pressure (Pa).

This method calculates the density that is consistent with the desired pressure, given the temperature.

Parameters

  p | Pressure (Pa)

Reimplemented from Phase.

Definition at line 150 of file PureFluidPhase.cpp.

References PureFluidPhase::Set().

## ◆ setTemperature()

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

Set the internally stored temperature of the phase (K).

Parameters

  temp | Temperature in Kelvin

Reimplemented from Phase.

Definition at line 156 of file PureFluidPhase.cpp.

## ◆ setDensity()

void setDensity | ( | const double | density_ | ) |
| virtual

Set the internally stored density (kg/m^3) of the phase.

Note the density of a phase is an independent variable.

Parameters

  [in] | density_ | density (kg/m^3).

Reimplemented from Phase.

Definition at line 162 of file PureFluidPhase.cpp.

References PureFluidPhase::Set(), and Phase::setDensity().

## ◆ getChemPotentials()

virtual void getChemPotentials | ( | doublereal * | mu | ) | const
| inline virtual

Get the species chemical potentials. Units: J/kmol.

This function returns a vector of chemical potentials of the species in solution at the current temperature, pressure and mole fraction of the solution.

Parameters

  mu | Output vector of species chemical potentials. Length: m_kk. Units: J/kmol

Reimplemented from ThermoPhase.

Definition at line 102 of file PureFluidPhase.h.

References PureFluidPhase::gibbs_mole().

## ◆ getPartialMolarEnthalpies()

void getPartialMolarEnthalpies | ( | doublereal * | hbar | ) | const
| virtual

Returns an array of partial molar enthalpies for the species in the mixture.

Units (J/kmol)

Parameters

  hbar | Output vector of species partial molar enthalpies. Length: m_kk. units are J/kmol.

Reimplemented from ThermoPhase.

Definition at line 188 of file PureFluidPhase.cpp.

References PureFluidPhase::enthalpy_mole().

## ◆ getPartialMolarEntropies()

void getPartialMolarEntropies | ( | doublereal * | sbar | ) | const
| virtual

Returns an array of partial molar entropies of the species in the solution.

Units: J/kmol/K.

Parameters

  sbar | Output vector of species partial molar entropies. Length = m_kk. units are J/kmol/K.

Reimplemented from ThermoPhase.

Definition at line 193 of file PureFluidPhase.cpp.

References PureFluidPhase::entropy_mole().

## ◆ getPartialMolarIntEnergies()

void getPartialMolarIntEnergies | ( | doublereal * | ubar | ) | const
| virtual

Return an array of partial molar internal energies for the species in the mixture.

Units: J/kmol.

Parameters

  ubar | Output vector of species partial molar internal energies. Length = m_kk. units are J/kmol.

Reimplemented from ThermoPhase.

Definition at line 198 of file PureFluidPhase.cpp.

References PureFluidPhase::intEnergy_mole().

## ◆ getPartialMolarCp()

void getPartialMolarCp | ( | doublereal * | cpbar | ) | const
| virtual

Return an array of partial molar heat capacities for the species in the mixture.

Units: J/kmol/K

Parameters

  cpbar | Output vector of species partial molar heat capacities at constant pressure. Length = m_kk. units are J/kmol/K.

Reimplemented from ThermoPhase.

Definition at line 203 of file PureFluidPhase.cpp.

References PureFluidPhase::cp_mole().

## ◆ getPartialMolarVolumes()

void getPartialMolarVolumes | ( | doublereal * | vbar | ) | const
| virtual

Return an array of partial molar volumes for the species in the mixture.

Units: m^3/kmol.

Parameters

  vbar | Output vector of species partial molar volumes. Length = m_kk. units are m^3/kmol.

Reimplemented from ThermoPhase.

Definition at line 208 of file PureFluidPhase.cpp.

References Phase::molarDensity().

## ◆ standardConcentrationUnits()

Units standardConcentrationUnits | ( |  | ) | const
| 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 213 of file PureFluidPhase.cpp.

## ◆ getActivityConcentrations()

void getActivityConcentrations | ( | doublereal * | c | ) | const
| 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 218 of file PureFluidPhase.cpp.

## ◆ standardConcentration()

doublereal standardConcentration | ( | size_t | k = `0` | ) | const
| virtual

Return the standard concentration for the kth species.

The standard concentration \( C^0_k \) used to normalize the activity (that is, 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 (such as surface species of different sizes), this method may be called with an optional parameter indicating the species.

Parameters

  k | Optional parameter indicating the species. The default is to assume this refers to species 0.

Returns
  Returns the standard concentration. The units are by definition dependent on the ThermoPhase and kinetics manager representation.

Reimplemented from ThermoPhase.

Definition at line 223 of file PureFluidPhase.cpp.

## ◆ getActivities()

void getActivities | ( | doublereal * | a | ) | const
| virtual

Get the array of non-dimensional activities at the current solution temperature, pressure, and solution concentration.

Note, for molality based formulations, this returns the molality based activities.

We resolve this function at this level by calling on the activityConcentration function. However, derived classes may want to override this default implementation.

Parameters

  a | Output vector of activities. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 228 of file PureFluidPhase.cpp.

## ◆ isothermalCompressibility()

doublereal isothermalCompressibility | ( |  | ) | const
| virtual

Returns the isothermal compressibility. Units: 1/Pa.

The isothermal compressibility is defined as

\[ \kappa_T = -\frac{1}{v}\left(\frac{\partial v}{\partial P}\right)_T \]

or

\[ \kappa_T = \frac{1}{\rho}\left(\frac{\partial \rho}{\partial P}\right)_T \]

Reimplemented from ThermoPhase.

Definition at line 173 of file PureFluidPhase.cpp.

References PureFluidPhase::m_sub.

## ◆ thermalExpansionCoeff()

doublereal thermalExpansionCoeff | ( |  | ) | const
| virtual

Return the volumetric thermal expansion coefficient. Units: 1/K.

The thermal expansion coefficient is defined as

\[ \beta = \frac{1}{v}\left(\frac{\partial v}{\partial T}\right)_P \]

Reimplemented from ThermoPhase.

Definition at line 178 of file PureFluidPhase.cpp.

References PureFluidPhase::m_sub.

## ◆ TPX_Substance()

tpx::Substance & TPX_Substance | ( |  | ) |

Returns a reference to the substance object.

Definition at line 183 of file PureFluidPhase.cpp.

References PureFluidPhase::m_sub.

## ◆ getStandardChemPotentials()

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

The standard state of the pure fluid is defined as the real properties of the pure fluid at the most stable state of the fluid at the current temperature and pressure of the solution. With this definition, the activity of the fluid is always then defined to be equal to one.

Reimplemented from ThermoPhase.

Definition at line 233 of file PureFluidPhase.cpp.

References PureFluidPhase::gibbs_mole().

## ◆ 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 238 of file PureFluidPhase.cpp.

References PureFluidPhase::enthalpy_mole(), and ThermoPhase::RT().

## ◆ 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 243 of file PureFluidPhase.cpp.

References PureFluidPhase::entropy_mole(), and Cantera::GasConstant.

## ◆ 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 248 of file PureFluidPhase.cpp.

References PureFluidPhase::gibbs_mole(), and ThermoPhase::RT().

## ◆ getEnthalpy_RT_ref()

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

The species reference state for pure fluids is defined as an ideal gas at the reference pressure and current temperature of the fluid.

Reimplemented from ThermoPhase.

Definition at line 253 of file PureFluidPhase.cpp.

References PureFluidPhase::pressure(), PureFluidPhase::Set(), and Phase::temperature().

## ◆ 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 264 of file PureFluidPhase.cpp.

References PureFluidPhase::pressure(), ThermoPhase::refPressure(), PureFluidPhase::Set(), and Phase::temperature().

Referenced by PureFluidPhase::getGibbs_ref().

## ◆ 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 276 of file PureFluidPhase.cpp.

References PureFluidPhase::getGibbs_RT_ref(), and ThermoPhase::RT().

## ◆ 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 282 of file PureFluidPhase.cpp.

References PureFluidPhase::pressure(), ThermoPhase::refPressure(), PureFluidPhase::Set(), and Phase::temperature().

## ◆ setState_HP()

void setState_HP | ( | double | h,
|  | double | p,
|  | double | tol = `1e-9`
| ) |  |
| virtual

Set the internally stored specific enthalpy (J/kg) and pressure (Pa) of the phase.

Parameters

  h | Specific enthalpy (J/kg)
  p | Pressure (Pa)
  tol | Optional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated.

Reimplemented from ThermoPhase.

Definition at line 319 of file PureFluidPhase.cpp.

References PureFluidPhase::Set().

## ◆ setState_UV()

void setState_UV | ( | double | u,
|  | double | v,
|  | double | tol = `1e-9`
| ) |  |
| virtual

Set the specific internal energy (J/kg) and specific volume (m^3/kg).

This function fixes the internal state of the phase so that the specific internal energy and specific volume have the value of the input parameters.

Parameters

  u | specific internal energy (J/kg)
  v | specific volume (m^3/kg).
  tol | Optional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated.

Reimplemented from ThermoPhase.

Definition at line 325 of file PureFluidPhase.cpp.

References PureFluidPhase::Set().

## ◆ setState_SV()

void setState_SV | ( | double | s,
|  | double | v,
|  | double | tol = `1e-9`
| ) |  |
| virtual

Set the specific entropy (J/kg/K) and specific volume (m^3/kg).

This function fixes the internal state of the phase so that the specific entropy and specific volume have the value of the input parameters.

Parameters

  s | specific entropy (J/kg/K)
  v | specific volume (m^3/kg).
  tol | Optional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated.

Reimplemented from ThermoPhase.

Definition at line 331 of file PureFluidPhase.cpp.

References PureFluidPhase::Set().

## ◆ setState_SP()

void setState_SP | ( | double | s,
|  | double | p,
|  | double | tol = `1e-9`
| ) |  |
| virtual

Set the specific entropy (J/kg/K) and pressure (Pa).

This function fixes the internal state of the phase so that the specific entropy and the pressure have the value of the input parameters.

Parameters

  s | specific entropy (J/kg/K)
  p | specific pressure (Pa).
  tol | Optional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated.

Reimplemented from ThermoPhase.

Definition at line 337 of file PureFluidPhase.cpp.

References PureFluidPhase::Set().

## ◆ setState_ST()

void setState_ST | ( | double | s,
|  | double | t,
|  | double | tol = `1e-9`
| ) |  |
| virtual

Set the specific entropy (J/kg/K) and temperature (K).

This function fixes the internal state of the phase so that the specific entropy and temperature have the value of the input parameters. This base class function will throw an exception if not overridden.

Parameters

  s | specific entropy (J/kg/K)
  t | temperature (K)
  tol | Optional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated.

Reimplemented from ThermoPhase.

Definition at line 343 of file PureFluidPhase.cpp.

References PureFluidPhase::Set().

## ◆ setState_TV()

void setState_TV | ( | double | t,
|  | double | v,
|  | double | tol = `1e-9`
| ) |  |
| virtual

Set the temperature (K) and specific volume (m^3/kg).

This function fixes the internal state of the phase so that the temperature and specific volume have the value of the input parameters. This base class function will throw an exception if not overridden.

Parameters

  t | temperature (K)
  v | specific volume (m^3/kg)
  tol | Optional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated.

Reimplemented from ThermoPhase.

Definition at line 349 of file PureFluidPhase.cpp.

References PureFluidPhase::Set().

## ◆ setState_PV()

void setState_PV | ( | double | p,
|  | double | v,
|  | double | tol = `1e-9`
| ) |  |
| virtual

Set the pressure (Pa) and specific volume (m^3/kg).

This function fixes the internal state of the phase so that the pressure and specific volume have the value of the input parameters. This base class function will throw an exception if not overridden.

Parameters

  p | pressure (Pa)
  v | specific volume (m^3/kg)
  tol | Optional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated.

Reimplemented from ThermoPhase.

Definition at line 355 of file PureFluidPhase.cpp.

References PureFluidPhase::Set().

## ◆ setState_UP()

void setState_UP | ( | double | u,
|  | double | p,
|  | double | tol = `1e-9`
| ) |  |
| virtual

Set the specific internal energy (J/kg) and pressure (Pa).

This function fixes the internal state of the phase so that the specific internal energy and pressure have the value of the input parameters. This base class function will throw an exception if not overridden.

Parameters

  u | specific internal energy (J/kg)
  p | pressure (Pa)
  tol | Optional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated.

Reimplemented from ThermoPhase.

Definition at line 361 of file PureFluidPhase.cpp.

References PureFluidPhase::Set().

## ◆ setState_VH()

void setState_VH | ( | double | v,
|  | double | h,
|  | double | tol = `1e-9`
| ) |  |
| virtual

Set the specific volume (m^3/kg) and the specific enthalpy (J/kg)

This function fixes the internal state of the phase so that the specific volume and the specific enthalpy have the value of the input parameters. This base class function will throw an exception if not overridden.

Parameters

  v | specific volume (m^3/kg)
  h | specific enthalpy (J/kg)
  tol | Optional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated.

Reimplemented from ThermoPhase.

Definition at line 367 of file PureFluidPhase.cpp.

References PureFluidPhase::Set().

## ◆ setState_TH()

void setState_TH | ( | double | t,
|  | double | h,
|  | double | tol = `1e-9`
| ) |  |
| virtual

Set the temperature (K) and the specific enthalpy (J/kg)

This function fixes the internal state of the phase so that the temperature and specific enthalpy have the value of the input parameters. This base class function will throw an exception if not overridden.

Parameters

  t | temperature (K)
  h | specific enthalpy (J/kg)
  tol | Optional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated.

Reimplemented from ThermoPhase.

Definition at line 373 of file PureFluidPhase.cpp.

References PureFluidPhase::Set().

## ◆ setState_SH()

void setState_SH | ( | double | s,
|  | double | h,
|  | double | tol = `1e-9`
| ) |  |
| virtual

Set the specific entropy (J/kg/K) and the specific enthalpy (J/kg)

This function fixes the internal state of the phase so that the temperature and pressure have the value of the input parameters. This base class function will throw an exception if not overridden.

Parameters

  s | specific entropy (J/kg/K)
  h | specific enthalpy (J/kg)
  tol | Optional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated.

Reimplemented from ThermoPhase.

Definition at line 379 of file PureFluidPhase.cpp.

References PureFluidPhase::Set().

## ◆ critTemperature()

doublereal critTemperature | ( |  | ) | const
| virtual

Critical temperature (K).

Reimplemented from ThermoPhase.

Definition at line 294 of file PureFluidPhase.cpp.

References PureFluidPhase::m_sub.

Referenced by PureFluidPhase::phaseOfMatter().

## ◆ critPressure()

doublereal critPressure | ( |  | ) | const
| virtual

Critical pressure (Pa).

Reimplemented from ThermoPhase.

Definition at line 299 of file PureFluidPhase.cpp.

References PureFluidPhase::m_sub.

Referenced by PureFluidPhase::phaseOfMatter().

## ◆ critDensity()

doublereal critDensity | ( |  | ) | const
| virtual

Critical density (kg/m3).

Reimplemented from ThermoPhase.

Definition at line 304 of file PureFluidPhase.cpp.

References PureFluidPhase::m_sub.

## ◆ satTemperature()

doublereal satTemperature | ( | doublereal | p | ) | const
| virtual

Return the saturation temperature given the pressure.

Parameters

  p | Pressure (Pa)

Reimplemented from ThermoPhase.

Definition at line 309 of file PureFluidPhase.cpp.

References PureFluidPhase::m_sub.

## ◆ satPressure()

doublereal satPressure | ( | doublereal | t | ) |
| virtual

Return the saturation pressure given the temperature.

Parameters

  t | Temperature (Kelvin)

Reimplemented from ThermoPhase.

Definition at line 385 of file PureFluidPhase.cpp.

References PureFluidPhase::Set().

## ◆ vaporFraction()

doublereal vaporFraction | ( |  | ) | const
| virtual

Return the fraction of vapor at the current conditions.

Reimplemented from ThermoPhase.

Definition at line 391 of file PureFluidPhase.cpp.

References PureFluidPhase::m_sub.

## ◆ setState_Tsat()

void setState_Tsat | ( | doublereal | t,
|  | doublereal | x
| ) |  |
| virtual

Set the state to a saturated system at a particular temperature.

Parameters

  t | Temperature (kelvin)
  x | Fraction of vapor

Reimplemented from ThermoPhase.

Definition at line 396 of file PureFluidPhase.cpp.

References PureFluidPhase::Set().

## ◆ setState_Psat()

void setState_Psat | ( | doublereal | p,
|  | doublereal | x
| ) |  |
| virtual

Set the state to a saturated system at a particular pressure.

Parameters

  p | Pressure (Pa)
  x | Fraction of vapor

Reimplemented from ThermoPhase.

Definition at line 403 of file PureFluidPhase.cpp.

References PureFluidPhase::Set().

## ◆ initThermo()

void initThermo | ( |  | ) |
| virtual

Initialize the ThermoPhase object after all species have been set up.

Initialize.

This method is provided to allow subclasses to perform any initialization required after all species have been added. For example, it might be used to resize internal work arrays that must have an entry for each species. The base class implementation does nothing, and subclasses that do not require initialization do not need to overload this method. Derived classes which do override this function should call their parent class's implementation of this function as their last action.

When importing a CTML phase description, this method is called from initThermoXML(), which is called from importPhase(), just prior to returning from function importPhase().

When importing from an AnyMap phase description (or from a YAML file), this method is responsible for setting model parameters from the data stored in m_input.

Reimplemented from ThermoPhase.

Definition at line 31 of file PureFluidPhase.cpp.

References AnyMap::hasKey(), ThermoPhase::m_input, PureFluidPhase::m_sub, PureFluidPhase::m_tpx_name, and PureFluidPhase::setSubstance().

## ◆ getParameters()

void getParameters | ( | AnyMap & | phaseNode | ) | const
| virtual

Store the parameters of a ThermoPhase object such that an identical one could be reconstructed using the newPhase(AnyMap&) function.

This does not include user-defined fields available in input().

Reimplemented from ThermoPhase.

Definition at line 65 of file PureFluidPhase.cpp.

References ThermoPhase::getParameters(), and PureFluidPhase::m_sub.

## ◆ setParametersFromXML()

void setParametersFromXML | ( | const XML_Node & | eosdata | ) |
| virtual

Set equation of state parameter values from XML entries.

This method is called by function importPhase() when processing a phase definition in an input file. It should be overloaded in subclasses to set any parameters that are specific to that particular phase model. Note, this method is called before the phase is initialized with elements and/or species.

Parameters

  eosdata | An XML_Node object corresponding to the "thermo" entry for this phase in the input file.

Deprecated:
  The XML input format is deprecated and will be removed in Cantera 3.0.

Reimplemented from ThermoPhase.

Definition at line 71 of file PureFluidPhase.cpp.

References XML_Node::_require(), and PureFluidPhase::m_subflag.

## ◆ report()

std::string report | ( | bool | show_thermo = `true`,
|  | doublereal | threshold = `1e-14`
| ) |  | const
| virtual

returns a summary of the state of the phase as a string

Parameters

  show_thermo | If true, extra information is printed out about the thermodynamic state of the system.
  threshold | Show information about species with mole fractions greater than threshold.

Reimplemented from ThermoPhase.

Definition at line 410 of file PureFluidPhase.cpp.

References Phase::name().

## ◆ compatibleWithMultiPhase()

virtual bool compatibleWithMultiPhase | ( |  | ) | const
| inline virtual

Indicates whether this phase type can be used with class MultiPhase for equilibrium calculations.

Returns `false` for special phase types which already represent multi-phase mixtures, namely PureFluidPhase.

Reimplemented from ThermoPhase.

Definition at line 197 of file PureFluidPhase.h.

## ◆ Set()

void Set | ( | tpx::PropertyPair::type | n,
|  | double | x,
|  | double | y
| ) |  | const
| protected

Main call to the tpx level to set the state of the system.

Parameters

  n | Integer indicating which 2 thermo components are held constant
  x | Value of the first component
  y | Value of the second component

Definition at line 168 of file PureFluidPhase.cpp.

References PureFluidPhase::m_sub.

Referenced by PureFluidPhase::getEnthalpy_RT_ref(), PureFluidPhase::getEntropy_R_ref(), PureFluidPhase::getGibbs_RT_ref(), PureFluidPhase::satPressure(), PureFluidPhase::setDensity(), PureFluidPhase::setPressure(), PureFluidPhase::setState_HP(), PureFluidPhase::setState_Psat(), PureFluidPhase::setState_PV(), PureFluidPhase::setState_SH(), PureFluidPhase::setState_SP(), PureFluidPhase::setState_ST(), PureFluidPhase::setState_SV(), PureFluidPhase::setState_TH(), PureFluidPhase::setState_Tsat(), PureFluidPhase::setState_TV(), PureFluidPhase::setState_UP(), PureFluidPhase::setState_UV(), and PureFluidPhase::setState_VH().

## Member Data Documentation

## ◆ m_sub

std::unique_ptr<tpx::Substance> m_sub
| mutable private

Pointer to the underlying tpx object Substance that does the work.

Definition at line 212 of file PureFluidPhase.h.

Referenced by PureFluidPhase::cp_mole(), PureFluidPhase::critDensity(), PureFluidPhase::critPressure(), PureFluidPhase::critTemperature(), PureFluidPhase::cv_mole(), PureFluidPhase::enthalpy_mole(), PureFluidPhase::entropy_mole(), PureFluidPhase::getParameters(), PureFluidPhase::gibbs_mole(), PureFluidPhase::initThermo(), PureFluidPhase::intEnergy_mole(), PureFluidPhase::isothermalCompressibility(), PureFluidPhase::maxTemp(), PureFluidPhase::minTemp(), PureFluidPhase::phaseOfMatter(), PureFluidPhase::pressure(), PureFluidPhase::satTemperature(), PureFluidPhase::Set(), PureFluidPhase::thermalExpansionCoeff(), PureFluidPhase::TPX_Substance(), and PureFluidPhase::vaporFraction().

## ◆ m_subflag

int m_subflag
| private

Int indicating the type of the fluid.

The tpx package uses an int to indicate what fluid is being sought. Used only if m_tpx_name is not set.

Definition at line 219 of file PureFluidPhase.h.

Referenced by PureFluidPhase::setParametersFromXML().

## ◆ m_tpx_name

std::string m_tpx_name
| private

Name for this substance used by the TPX package.

If this is not set, m_subflag is used instead.

Definition at line 223 of file PureFluidPhase.h.

Referenced by PureFluidPhase::initThermo(), and PureFluidPhase::setSubstance().

## ◆ m_mw

doublereal m_mw
| private

Molecular weight of the substance (kg kmol-1)

Definition at line 226 of file PureFluidPhase.h.

Referenced by PureFluidPhase::cp_mole(), PureFluidPhase::cv_mole(), PureFluidPhase::enthalpy_mole(), PureFluidPhase::entropy_mole(), PureFluidPhase::gibbs_mole(), and PureFluidPhase::intEnergy_mole().

## ◆ m_verbose

bool m_verbose
| private

flag to turn on some printing.

Definition at line 229 of file PureFluidPhase.h.

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

- PureFluidPhase.h
- PureFluidPhase.cpp