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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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.

Public Member Functions
	PureFluidPhase ()=default
	Empty Base Constructor.

string	type () const override
	String indicating the thermodynamic model implemented.

string	phaseOfMatter () const override
	String indicating the mechanical phase of the matter in this Phase.

void	setSubstance (const string &name)
	Set the name of the TPX substance to use for the equation of state.

bool	isPure () const override
	Return whether phase represents a pure (single species) substance.

bool	hasPhaseTransition () const override
	Return whether phase represents a substance with phase transitions.

vector< string >	fullStates () const override
	Return a vector containing full states defining a phase.

vector< string >	partialStates () const override
	Return a vector of settable partial property sets within a phase.

double	minTemp (size_t k=npos) const override
	Minimum temperature for which the thermodynamic data for the species or phase are valid.

double	maxTemp (size_t k=npos) const override
	Maximum temperature for which the thermodynamic data for the species are valid.

double	enthalpy_mole () const override
	Molar enthalpy. Units: J/kmol.

double	intEnergy_mole () const override
	Molar internal energy. Units: J/kmol.

double	entropy_mole () const override
	Molar entropy. Units: J/kmol/K.

double	gibbs_mole () const override
	Molar Gibbs function. Units: J/kmol.

double	cp_mole () const override
	Molar heat capacity at constant pressure. Units: J/kmol/K.

double	cv_mole () const override
	Molar heat capacity at constant volume. Units: J/kmol/K.

double	pressure () const override
	Return the thermodynamic pressure (Pa).

void	setPressure (double p) override
	sets the thermodynamic pressure (Pa).

void	setTemperature (const double T) override
	Set the internally stored temperature of the phase (K).

void	setDensity (const double rho) override
	Set the internally stored density (kg/m^3) of the phase.

void	getChemPotentials (double *mu) const override
	Get the species chemical potentials. Units: J/kmol.

void	getPartialMolarEnthalpies (double *hbar) const override
	Returns an array of partial molar enthalpies for the species in the mixture.

void	getPartialMolarEntropies (double *sbar) const override
	Returns an array of partial molar entropies of the species in the solution.

void	getPartialMolarIntEnergies (double *ubar) const override
	Return an array of partial molar internal energies for the species in the mixture.

void	getPartialMolarCp (double *cpbar) const override
	Return an array of partial molar heat capacities for the species in the mixture.

void	getPartialMolarVolumes (double *vbar) const override
	Return an array of partial molar volumes for the species in the mixture.

Units	standardConcentrationUnits () const override
	Returns the units of the "standard concentration" for this phase.

void	getActivityConcentrations (double *c) const override
	This method returns an array of generalized concentrations.

double	standardConcentration (size_t k=0) const override
	Return the standard concentration for the kth species.

void	getActivities (double *a) const override
	Get the array of non-dimensional activities at the current solution temperature, pressure, and solution concentration.

double	isothermalCompressibility () const override
	Returns the isothermal compressibility. Units: 1/Pa.

double	thermalExpansionCoeff () const override
	Return the volumetric thermal expansion coefficient. Units: 1/K.

tpx::Substance &	TPX_Substance ()
	Returns a reference to the substance object.

void	initThermo () override
	Initialize the ThermoPhase object after all species have been set up.

void	getParameters (AnyMap &phaseNode) const override
	Store the parameters of a ThermoPhase object such that an identical one could be reconstructed using the newThermo(AnyMap&) function.

string	report (bool show_thermo=true, double threshold=1e-14) const override
	returns a summary of the state of the phase as a string

bool	compatibleWithMultiPhase () const override
	Indicates whether this phase type can be used with class MultiPhase for equilibrium calculations.

Properties of the Standard State of the Species in the Solution
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.
void	getStandardChemPotentials (double *mu) const override
	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.

void	getEnthalpy_RT (double *hrt) const override
	Get the nondimensional Enthalpy functions for the species at their standard states at the current T and P of the solution.

void	getEntropy_R (double *sr) const override
	Get the array of nondimensional Entropy functions for the standard state species at the current T and P of the solution.

void	getGibbs_RT (double *grt) const override
	Get the nondimensional Gibbs functions for the species in their standard states at the current T and P of the solution.

Thermodynamic Values for the Species Reference States
The species reference state for pure fluids is defined as an ideal gas at the reference pressure and current temperature of the fluid.
void	getEnthalpy_RT_ref (double *hrt) const override
	Returns the vector of nondimensional enthalpies of the reference state at the current temperature of the solution and the reference pressure for the species.

void	getGibbs_RT_ref (double *grt) const override
	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.

void	getGibbs_ref (double *g) const override
	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.

void	getEntropy_R_ref (double *er) const override
	Returns the vector of nondimensional entropies of the reference state at the current temperature of the solution and the reference pressure for each species.

Setting the State
These methods set all or part of the thermodynamic state.
void	setState_HP (double h, double p, double tol=1e-9) override
	Set the internally stored specific enthalpy (J/kg) and pressure (Pa) of the phase.

void	setState_UV (double u, double v, double tol=1e-9) override
	Set the specific internal energy (J/kg) and specific volume (m^3/kg).

void	setState_SV (double s, double v, double tol=1e-9) override
	Set the specific entropy (J/kg/K) and specific volume (m^3/kg).

void	setState_SP (double s, double p, double tol=1e-9) override
	Set the specific entropy (J/kg/K) and pressure (Pa).

void	setState_ST (double s, double t, double tol=1e-9) override
	Set the specific entropy (J/kg/K) and temperature (K).

void	setState_TV (double t, double v, double tol=1e-9) override
	Set the temperature (K) and specific volume (m^3/kg).

void	setState_PV (double p, double v, double tol=1e-9) override
	Set the pressure (Pa) and specific volume (m^3/kg).

void	setState_UP (double u, double p, double tol=1e-9) override
	Set the specific internal energy (J/kg) and pressure (Pa).

void	setState_VH (double v, double h, double tol=1e-9) override
	Set the specific volume (m^3/kg) and the specific enthalpy (J/kg)

void	setState_TH (double t, double h, double tol=1e-9) override
	Set the temperature (K) and the specific enthalpy (J/kg)

void	setState_SH (double s, double h, double tol=1e-9) override
	Set the specific entropy (J/kg/K) and the specific enthalpy (J/kg)

Critical State Properties
double	critTemperature () const override
	Critical temperature (K).

double	critPressure () const override
	Critical pressure (Pa).

double	critDensity () const override
	Critical density (kg/m3).

Saturation properties.
double	satTemperature (double p) const override
	Return the saturation temperature given the pressure.

double	satPressure (double t) override
	Return the saturation pressure given the temperature.

double	vaporFraction () const override
	Return the fraction of vapor at the current conditions.

void	setState_Tsat (double t, double x) override
	Set the state to a saturated system at a particular temperature.

void	setState_Psat (double p, double x) override
	Set the state to a saturated system at a particular pressure.

Public Member Functions inherited from ThermoPhase
	ThermoPhase ()=default
	Constructor.

double	RT () const
	Return the Gas Constant multiplied by the current temperature.

double	equivalenceRatio () const
	Compute the equivalence ratio for the current mixture from available oxygen and required oxygen.

string	type () const override
	String indicating the thermodynamic model implemented.

virtual bool	isIdeal () const
	Boolean indicating whether phase is ideal.

virtual double	refPressure () const
	Returns the reference pressure in Pa.

double	Hf298SS (const size_t k) const
	Report the 298 K Heat of Formation of the standard state of one species (J kmol-1)

virtual void	modifyOneHf298SS (const size_t k, const double Hf298New)
	Modify the value of the 298 K Heat of Formation of one species in the phase (J kmol-1)

virtual void	resetHf298 (const size_t k=npos)
	Restore the original heat of formation of one or more species.

bool	chargeNeutralityNecessary () const
	Returns the chargeNeutralityNecessity boolean.

virtual double	soundSpeed () const
	Return the speed of sound. Units: m/s.

void	setElectricPotential (double v)
	Set the electric potential of this phase (V).

double	electricPotential () const
	Returns the electric potential of this phase (V).

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.

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.

virtual double	logStandardConc (size_t k=0) const
	Natural logarithm of the standard concentration of the kth species.

virtual void	getActivityCoefficients (double *ac) const
	Get the array of non-dimensional molar-based activity coefficients at the current solution temperature, pressure, and solution concentration.

virtual void	getLnActivityCoefficients (double *lnac) const
	Get the array of non-dimensional molar-based ln activity coefficients at the current solution temperature, pressure, and solution concentration.

virtual void	getChemPotentials_RT (double *mu) const
	Get the array of non-dimensional species chemical potentials These are partial molar Gibbs free energies.

void	getElectrochemPotentials (double *mu) const
	Get the species electrochemical potentials.

virtual void	getPureGibbs (double *gpure) const
	Get the Gibbs functions for the standard state of the species at the current T and P of the solution.

virtual void	getIntEnergy_RT (double *urt) const
	Returns the vector of nondimensional Internal Energies of the standard state species at the current T and P of the solution.

virtual void	getCp_R (double *cpr) const
	Get the nondimensional Heat Capacities at constant pressure for the species standard states at the current T and P of the solution.

virtual void	getStandardVolumes (double *vol) const
	Get the molar volumes of the species standard states at the current T and P of the solution.

virtual void	getIntEnergy_RT_ref (double *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.

virtual void	getCp_R_ref (double *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.

virtual void	getStandardVolumes_ref (double *vol) const
	Get the molar volumes of the species reference states at the current T and P_ref of the solution.

double	enthalpy_mass () const
	Specific enthalpy. Units: J/kg.

double	intEnergy_mass () const
	Specific internal energy. Units: J/kg.

double	entropy_mass () const
	Specific entropy. Units: J/kg/K.

double	gibbs_mass () const
	Specific Gibbs function. Units: J/kg.

double	cp_mass () const
	Specific heat at constant pressure. Units: J/kg/K.

double	cv_mass () const
	Specific heat at constant volume. Units: J/kg/K.

virtual void	setState_TPX (double t, double p, const double *x)
	Set the temperature (K), pressure (Pa), and mole fractions.

virtual void	setState_TPX (double t, double p, const Composition &x)
	Set the temperature (K), pressure (Pa), and mole fractions.

virtual void	setState_TPX (double t, double p, const string &x)
	Set the temperature (K), pressure (Pa), and mole fractions.

virtual void	setState_TPY (double t, double p, const double *y)
	Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase.

virtual void	setState_TPY (double t, double p, const Composition &y)
	Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase.

virtual void	setState_TPY (double t, double p, const string &y)
	Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase.

virtual void	setState_TP (double t, double p)
	Set the temperature (K) and pressure (Pa)

virtual void	setState_PX (double p, double *x)
	Set the pressure (Pa) and mole fractions.

virtual void	setState_PY (double p, double *y)
	Set the internally stored pressure (Pa) and mass fractions.

void	setState_RP (double rho, double p)
	Set the density (kg/m**3) and pressure (Pa) at constant composition.

virtual void	setState_DP (double rho, double p)
	Set the density (kg/m**3) and pressure (Pa) at constant composition.

virtual void	setState_RPX (double rho, double p, const double *x)
	Set the density (kg/m**3), pressure (Pa) and mole fractions.

virtual void	setState_RPX (double rho, double p, const Composition &x)
	Set the density (kg/m**3), pressure (Pa) and mole fractions.

virtual void	setState_RPX (double rho, double p, const string &x)
	Set the density (kg/m**3), pressure (Pa) and mole fractions.

virtual void	setState_RPY (double rho, double p, const double *y)
	Set the density (kg/m**3), pressure (Pa) and mass fractions.

virtual void	setState_RPY (double rho, double p, const Composition &y)
	Set the density (kg/m**3), pressure (Pa) and mass fractions.

virtual void	setState_RPY (double rho, double p, const string &y)
	Set the density (kg/m**3), pressure (Pa) and mass fractions.

virtual void	setState (const AnyMap &state)
	Set the state using an AnyMap containing any combination of properties supported by the thermodynamic model.

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)

void	setMixtureFraction (double mixFrac, const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar)
	Set the mixture composition according to the mixture fraction = kg fuel / (kg oxidizer + kg fuel)

void	setMixtureFraction (double mixFrac, const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar)
	Set the mixture composition according to the mixture fraction = kg fuel / (kg oxidizer + kg fuel)

double	mixtureFraction (const double fuelComp, const double oxComp, ThermoBasis basis=ThermoBasis::molar, const string &element="Bilger") const
	Compute the mixture fraction = kg fuel / (kg oxidizer + kg fuel) for the current mixture given fuel and oxidizer compositions.

double	mixtureFraction (const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar, const string &element="Bilger") const
	Compute the mixture fraction = kg fuel / (kg oxidizer + kg fuel) for the current mixture given fuel and oxidizer compositions.

double	mixtureFraction (const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar, const string &element="Bilger") const
	Compute the mixture fraction = kg fuel / (kg oxidizer + kg fuel) for the current mixture given fuel and oxidizer compositions.

void	setEquivalenceRatio (double phi, const double fuelComp, const double oxComp, ThermoBasis basis=ThermoBasis::molar)
	Set the mixture composition according to the equivalence ratio.

void	setEquivalenceRatio (double phi, const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar)
	Set the mixture composition according to the equivalence ratio.

void	setEquivalenceRatio (double phi, const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar)
	Set the mixture composition according to the equivalence ratio.

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.

double	equivalenceRatio (const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar) const
	Compute the equivalence ratio for the current mixture given the compositions of fuel and oxidizer.

double	equivalenceRatio (const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar) const
	Compute the equivalence ratio for the current mixture given the compositions of fuel and oxidizer.

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.

double	stoichAirFuelRatio (const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar) const
	Compute the stoichiometric air to fuel ratio (kg oxidizer / kg fuel) given fuel and oxidizer compositions.

double	stoichAirFuelRatio (const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar) const
	Compute the stoichiometric air to fuel ratio (kg oxidizer / kg fuel) given fuel and oxidizer compositions.

void	equilibrate (const string &XY, const 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.

virtual void	setToEquilState (const double *mu_RT)
	This method is used by the ChemEquil equilibrium solver.

virtual double	critVolume () const
	Critical volume (m3/kmol).

virtual double	critCompressibility () const
	Critical compressibility (unitless).

void	setState_TPQ (double T, double P, double Q)
	Set the temperature, pressure, and vapor fraction (quality).

bool	addSpecies (shared_ptr< Species > spec) override
	Add a Species to this Phase.

void	modifySpecies (size_t k, shared_ptr< Species > spec) override
	Modify the thermodynamic data associated with a species.

virtual MultiSpeciesThermo &	speciesThermo (int k=-1)
	Return a changeable reference to the calculation manager for species reference-state thermodynamic properties.

virtual const MultiSpeciesThermo &	speciesThermo (int k=-1) const

void	initThermoFile (const string &inputFile, const string &id)
	Initialize a ThermoPhase object using an input file.

virtual void	setParameters (const AnyMap &phaseNode, const AnyMap &rootNode=AnyMap())
	Set equation of state parameters from an AnyMap phase description.

AnyMap	parameters (bool withInput=true) const
	Returns the parameters of a ThermoPhase object such that an identical one could be reconstructed using the newThermo(AnyMap&) function.

virtual void	getSpeciesParameters (const 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.

const AnyMap &	input () const
	Access input data associated with the phase description.

AnyMap &	input ()

void	invalidateCache () override
	Invalidate any cached values which are normally updated only when a change in state is detected.

virtual void	getdlnActCoeffds (const double dTds, const double const dXds, double 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.

virtual void	getdlnActCoeffdlnX_diag (double *dlnActCoeffdlnX_diag) const
	Get the array of ln mole fraction derivatives of the log activity coefficients - diagonal component only.

virtual void	getdlnActCoeffdlnN_diag (double *dlnActCoeffdlnN_diag) const
	Get the array of log species mole number derivatives of the log activity coefficients.

virtual void	getdlnActCoeffdlnN (const size_t ld, double *const dlnActCoeffdlnN)
	Get the array of derivatives of the log activity coefficients with respect to the log of the species mole numbers.

virtual void	getdlnActCoeffdlnN_numderiv (const size_t ld, double *const dlnActCoeffdlnN)

virtual void	reportCSV (std::ofstream &csvFile) const
	returns a summary of the state of the phase to a comma separated file.

Public Member Functions inherited from Phase
	Phase ()=default
	Default constructor.

	Phase (const Phase &)=delete

Phase &	operator= (const Phase &)=delete

virtual bool	isPure () const
	Return whether phase represents a pure (single species) substance.

virtual bool	hasPhaseTransition () const
	Return whether phase represents a substance with phase transitions.

virtual bool	isCompressible () const
	Return whether phase represents a compressible substance.

virtual map< string, size_t >	nativeState () const
	Return a map of properties defining the native state of a substance.

string	nativeMode () const
	Return string acronym representing the native state of a Phase.

virtual vector< string >	fullStates () const
	Return a vector containing full states defining a phase.

virtual vector< string >	partialStates () const
	Return a vector of settable partial property sets within a phase.

virtual size_t	stateSize () const
	Return size of vector defining internal state of the phase.

void	saveState (vector< double > &state) const
	Save the current internal state of the phase.

virtual void	saveState (size_t lenstate, double *state) const
	Write to array 'state' the current internal state.

void	restoreState (const vector< double > &state)
	Restore a state saved on a previous call to saveState.

virtual void	restoreState (size_t lenstate, const double *state)
	Restore the state of the phase from a previously saved state vector.

double	molecularWeight (size_t k) const
	Molecular weight of species `k`.

void	getMolecularWeights (vector< double > &weights) const
	Copy the vector of molecular weights into vector weights.

void	getMolecularWeights (double *weights) const
	Copy the vector of molecular weights into array weights.

const vector< double > &	molecularWeights () const
	Return a const reference to the internal vector of molecular weights.

const vector< double > &	inverseMolecularWeights () const
	Return a const reference to the internal vector of molecular weights.

void	getCharges (double *charges) const
	Copy the vector of species charges into array charges.

virtual void	setMolesNoTruncate (const double *const N)
	Set the state of the object with moles in [kmol].

double	elementalMassFraction (const size_t m) const
	Elemental mass fraction of element m.

double	elementalMoleFraction (const size_t m) const
	Elemental mole fraction of element m.

const double *	moleFractdivMMW () const
	Returns a const pointer to the start of the moleFraction/MW array.

double	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.

double	chargeDensity () const
	Charge density [C/m^3].

size_t	nDim () const
	Returns the number of spatial dimensions (1, 2, or 3)

void	setNDim (size_t ndim)
	Set the number of spatial dimensions (1, 2, or 3).

virtual bool	ready () const
	Returns a bool indicating whether the object is ready for use.

int	stateMFNumber () const
	Return the State Mole Fraction Number.

virtual void	invalidateCache ()
	Invalidate any cached values which are normally updated only when a change in state is detected.

bool	caseSensitiveSpecies () const
	Returns `true` if case sensitive species names are enforced.

void	setCaseSensitiveSpecies (bool cflag=true)
	Set flag that determines whether case sensitive species are enforced in look-up operations, for example speciesIndex.

vector< double >	getCompositionFromMap (const Composition &comp) const
	Converts a Composition to a vector with entries for each species Species that are not specified are set to zero in the vector.

void	massFractionsToMoleFractions (const double Y, double X) const
	Converts a mixture composition from mole fractions to mass fractions.

void	moleFractionsToMassFractions (const double X, double Y) const
	Converts a mixture composition from mass fractions to mole fractions.

string	name () const
	Return the name of the phase.

void	setName (const string &nm)
	Sets the string name for the phase.

string	elementName (size_t m) const
	Name of the element with index m.

size_t	elementIndex (const string &name) const
	Return the index of element named 'name'.

const vector< string > &	elementNames () const
	Return a read-only reference to the vector of element names.

double	atomicWeight (size_t m) const
	Atomic weight of element m.

double	entropyElement298 (size_t m) const
	Entropy of the element in its standard state at 298 K and 1 bar.

int	atomicNumber (size_t m) const
	Atomic number of element m.

int	elementType (size_t m) const
	Return the element constraint type Possible types include:

int	changeElementType (int m, int elem_type)
	Change the element type of the mth constraint Reassigns an element type.

const vector< double > &	atomicWeights () const
	Return a read-only reference to the vector of atomic weights.

size_t	nElements () const
	Number of elements.

void	checkElementIndex (size_t m) const
	Check that the specified element index is in range.

void	checkElementArraySize (size_t mm) const
	Check that an array size is at least nElements().

double	nAtoms (size_t k, size_t m) const
	Number of atoms of element `m` in species `k`.

void	getAtoms (size_t k, double *atomArray) const
	Get a vector containing the atomic composition of species k.

size_t	speciesIndex (const string &name) const
	Returns the index of a species named 'name' within the Phase object.

string	speciesName (size_t k) const
	Name of the species with index k.

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.

const vector< string > &	speciesNames () const
	Return a const reference to the vector of species names.

size_t	nSpecies () const
	Returns the number of species in the phase.

void	checkSpeciesIndex (size_t k) const
	Check that the specified species index is in range.

void	checkSpeciesArraySize (size_t kk) const
	Check that an array size is at least nSpecies().

void	setMoleFractionsByName (const Composition &xMap)
	Set the species mole fractions by name.

void	setMoleFractionsByName (const string &x)
	Set the mole fractions of a group of species by name.

void	setMassFractionsByName (const Composition &yMap)
	Set the species mass fractions by name.

void	setMassFractionsByName (const string &x)
	Set the species mass fractions by name.

void	setState_TRX (double t, double dens, const double *x)
	Set the internally stored temperature (K), density, and mole fractions.

void	setState_TRX (double t, double dens, const Composition &x)
	Set the internally stored temperature (K), density, and mole fractions.

void	setState_TRY (double t, double dens, const double *y)
	Set the internally stored temperature (K), density, and mass fractions.

void	setState_TRY (double t, double dens, const Composition &y)
	Set the internally stored temperature (K), density, and mass fractions.

void	setState_TNX (double t, double n, const double *x)
	Set the internally stored temperature (K), molar density (kmol/m^3), and mole fractions.

void	setState_TR (double t, double rho)
	Set the internally stored temperature (K) and density (kg/m^3)

void	setState_TD (double t, double rho)
	Set the internally stored temperature (K) and density (kg/m^3)

void	setState_TX (double t, double *x)
	Set the internally stored temperature (K) and mole fractions.

void	setState_TY (double t, double *y)
	Set the internally stored temperature (K) and mass fractions.

void	setState_RX (double rho, double *x)
	Set the density (kg/m^3) and mole fractions.

void	setState_RY (double rho, double *y)
	Set the density (kg/m^3) and mass fractions.

Composition	getMoleFractionsByName (double threshold=0.0) const
	Get the mole fractions by name.

double	moleFraction (size_t k) const
	Return the mole fraction of a single species.

double	moleFraction (const string &name) const
	Return the mole fraction of a single species.

Composition	getMassFractionsByName (double threshold=0.0) const
	Get the mass fractions by name.

double	massFraction (size_t k) const
	Return the mass fraction of a single species.

double	massFraction (const string &name) const
	Return the mass fraction of a single species.

void	getMoleFractions (double *const x) const
	Get the species mole fraction vector.

virtual void	setMoleFractions (const double *const x)
	Set the mole fractions to the specified values.

virtual void	setMoleFractions_NoNorm (const double *const x)
	Set the mole fractions to the specified values without normalizing.

void	getMassFractions (double *const y) const
	Get the species mass fractions.

const double *	massFractions () const
	Return a const pointer to the mass fraction array.

virtual void	setMassFractions (const double *const y)
	Set the mass fractions to the specified values and normalize them.

virtual void	setMassFractions_NoNorm (const double *const y)
	Set the mass fractions to the specified values without normalizing.

virtual void	getConcentrations (double *const c) const
	Get the species concentrations (kmol/m^3).

virtual double	concentration (const size_t k) const
	Concentration of species k.

virtual void	setConcentrations (const double *const conc)
	Set the concentrations to the specified values within the phase.

virtual void	setConcentrationsNoNorm (const double *const conc)
	Set the concentrations without ignoring negative concentrations.

double	temperature () const
	Temperature (K).

virtual double	electronTemperature () const
	Electron Temperature (K)

virtual double	density () const
	Density (kg/m^3).

virtual double	molarDensity () const
	Molar density (kmol/m^3).

virtual double	molarVolume () const
	Molar volume (m^3/kmol).

virtual void	setMolarDensity (const double molarDensity)
	Set the internally stored molar density (kmol/m^3) of the phase.

virtual void	setElectronTemperature (double etemp)
	Set the internally stored electron temperature of the phase (K).

double	mean_X (const double *const Q) const
	Evaluate the mole-fraction-weighted mean of an array Q.

double	mean_X (const vector< double > &Q) const
	Evaluate the mole-fraction-weighted mean of an array Q.

double	meanMolecularWeight () const
	The mean molecular weight. Units: (kg/kmol)

double	sum_xlogx () const
	Evaluate \( \sum_k X_k \ln X_k \).

size_t	addElement (const string &symbol, double weight=-12345.0, int atomicNumber=0, double entropy298=ENTROPY298_UNKNOWN, int elem_type=CT_ELEM_TYPE_ABSPOS)
	Add an element.

void	addSpeciesAlias (const string &name, const string &alias)
	Add a species alias (that is, a user-defined alternative species name).

virtual vector< string >	findIsomers (const Composition &compMap) const
	Return a vector with isomers names matching a given composition map.

virtual vector< string >	findIsomers (const string &comp) const
	Return a vector with isomers names matching a given composition string.

shared_ptr< Species >	species (const string &name) const
	Return the Species object for the named species.

shared_ptr< Species >	species (size_t k) const
	Return the Species object for species whose index is k.

void	ignoreUndefinedElements ()
	Set behavior when adding a species containing undefined elements to just skip the species.

void	addUndefinedElements ()
	Set behavior when adding a species containing undefined elements to add those elements to the phase.

void	throwUndefinedElements ()
	Set the behavior when adding a species containing undefined elements to throw an exception.

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.

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 newThermo(AnyMap&) function.

virtual void	getCsvReportData (vector< string > &names, vector< vector< double > > &data) const
	Fills `names` and `data` with the column names and species thermo properties to be included in the output of the reportCSV method.

Protected Member Functions inherited from Phase
void	assertCompressible (const string &setter) const
	Ensure that phase is compressible.

void	assignDensity (const double density_)
	Set the internally stored constant density (kg/m^3) of the phase.

void	setMolecularWeight (const int k, const double mw)
	Set the molecular weight of a single species to a given value.

virtual void	compositionChanged ()
	Apply changes to the state which are needed after the composition changes.

Private Attributes
unique_ptr< tpx::Substance >	m_sub
	Pointer to the underlying tpx object Substance that does the work.

string	m_tpx_name
	Name for this substance used by the TPX package.

double	m_mw = -1.0
	Molecular weight of the substance (kg kmol-1)

bool	m_verbose = false
	flag to turn on some printing.

Additional Inherited Members
Protected Attributes inherited from ThermoPhase
MultiSpeciesThermo	m_spthermo
	Pointer to the calculation manager for species reference-state thermodynamic properties.

AnyMap	m_input
	Data supplied via setParameters.

double	m_phi = 0.0
	Stored value of the electric potential for this phase. Units are Volts.

bool	m_chargeNeutralityNecessary = false
	Boolean indicating whether a charge neutrality condition is a necessity.

int	m_ssConvention = cSS_CONVENTION_TEMPERATURE
	Contains the standard state convention.

double	m_tlast = 0.0
	last value of the temperature processed by reference state

Protected Attributes inherited from Phase
ValueCache	m_cache
	Cached for saved calculations within each ThermoPhase.

size_t	m_kk = 0
	Number of species in the phase.

size_t	m_ndim = 3
	Dimensionality of the phase.

vector< double >	m_speciesComp
	Atomic composition of the species.

vector< double >	m_speciesCharge
	Vector of species charges. length m_kk.

map< string, shared_ptr< Species > >	m_species

UndefElement::behavior	m_undefinedElementBehavior = UndefElement::add
	Flag determining behavior when adding species with an undefined element.

bool	m_caseSensitiveSpecies = false
	Flag determining whether case sensitive species names are enforced.

Constructor & Destructor Documentation

◆ PureFluidPhase()

PureFluidPhase ( )

default

Empty Base Constructor.

Member Function Documentation

◆ type()

string type ( ) const

inlineoverridevirtual

String indicating the thermodynamic model implemented.

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

Since: Starting in Cantera 3.0, the name returned by this method corresponds to the canonical name used in the YAML input format.

Reimplemented from Phase.

Definition at line 36 of file PureFluidPhase.h.

◆ phaseOfMatter()

string phaseOfMatter ( ) const

overridevirtual

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 68 of file PureFluidPhase.cpp.

◆ setSubstance()

void setSubstance ( const 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.

◆ isPure()

bool isPure ( ) const

inlineoverridevirtual

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

Reimplemented from Phase.

Definition at line 63 of file PureFluidPhase.h.

◆ hasPhaseTransition()

bool hasPhaseTransition ( ) const

inlineoverridevirtual

Return whether phase represents a substance with phase transitions.

Reimplemented from Phase.

Definition at line 67 of file PureFluidPhase.h.

◆ fullStates()

vector< string > fullStates ( ) const

overridevirtual

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 57 of file PureFluidPhase.cpp.

◆ partialStates()

vector< string > partialStates ( ) const

overridevirtual

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 63 of file PureFluidPhase.cpp.

◆ minTemp()

double minTemp ( size_t k = npos ) const

overridevirtual

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 81 of file PureFluidPhase.cpp.

◆ maxTemp()

double maxTemp ( size_t k = npos ) const

overridevirtual

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 86 of file PureFluidPhase.cpp.

◆ enthalpy_mole()

double enthalpy_mole ( ) const

overridevirtual

Molar enthalpy. Units: J/kmol.

Reimplemented from ThermoPhase.

Definition at line 91 of file PureFluidPhase.cpp.

◆ intEnergy_mole()

double intEnergy_mole ( ) const

overridevirtual

Molar internal energy. Units: J/kmol.

Reimplemented from ThermoPhase.

Definition at line 96 of file PureFluidPhase.cpp.

◆ entropy_mole()

double entropy_mole ( ) const

overridevirtual

Molar entropy. Units: J/kmol/K.

Reimplemented from ThermoPhase.

Definition at line 101 of file PureFluidPhase.cpp.

◆ gibbs_mole()

double gibbs_mole ( ) const

overridevirtual

Molar Gibbs function. Units: J/kmol.

Reimplemented from ThermoPhase.

Definition at line 106 of file PureFluidPhase.cpp.

◆ cp_mole()

double cp_mole ( ) const

overridevirtual

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

Reimplemented from ThermoPhase.

Definition at line 111 of file PureFluidPhase.cpp.

◆ cv_mole()

double cv_mole ( ) const

overridevirtual

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

Reimplemented from ThermoPhase.

Definition at line 116 of file PureFluidPhase.cpp.

◆ pressure()

double pressure ( ) const

overridevirtual

Return the thermodynamic pressure (Pa).

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

Reimplemented from Phase.

Definition at line 121 of file PureFluidPhase.cpp.

◆ setPressure()

void setPressure ( double p )

overridevirtual

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 126 of file PureFluidPhase.cpp.

◆ setTemperature()

void setTemperature ( const double temp )

overridevirtual

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

Parameters

temp	Temperature in Kelvin

Reimplemented from Phase.

Definition at line 132 of file PureFluidPhase.cpp.

◆ setDensity()

void setDensity ( const double density_ )

overridevirtual

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 138 of file PureFluidPhase.cpp.

◆ getChemPotentials()

void getChemPotentials ( double * mu ) const

inlineoverridevirtual

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.

◆ getPartialMolarEnthalpies()

void getPartialMolarEnthalpies ( double * hbar ) const

overridevirtual

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 164 of file PureFluidPhase.cpp.

◆ getPartialMolarEntropies()

void getPartialMolarEntropies ( double * sbar ) const

overridevirtual

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 169 of file PureFluidPhase.cpp.

◆ getPartialMolarIntEnergies()

void getPartialMolarIntEnergies ( double * ubar ) const

overridevirtual

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 174 of file PureFluidPhase.cpp.

◆ getPartialMolarCp()

void getPartialMolarCp ( double * cpbar ) const

overridevirtual

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 179 of file PureFluidPhase.cpp.

◆ getPartialMolarVolumes()

void getPartialMolarVolumes ( double * vbar ) const

overridevirtual

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 184 of file PureFluidPhase.cpp.

◆ standardConcentrationUnits()

Units standardConcentrationUnits ( ) const

overridevirtual

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 189 of file PureFluidPhase.cpp.

◆ getActivityConcentrations()

void getActivityConcentrations ( double * c ) const

overridevirtual

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 194 of file PureFluidPhase.cpp.

◆ standardConcentration()

double standardConcentration ( size_t k = 0 ) const

overridevirtual

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 199 of file PureFluidPhase.cpp.

◆ getActivities()

void getActivities ( double * a ) const

overridevirtual

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 204 of file PureFluidPhase.cpp.

◆ isothermalCompressibility()

double isothermalCompressibility ( ) const

overridevirtual

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 149 of file PureFluidPhase.cpp.

◆ thermalExpansionCoeff()

double thermalExpansionCoeff ( ) const

overridevirtual

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 154 of file PureFluidPhase.cpp.

◆ TPX_Substance()

tpx::Substance & TPX_Substance ( )

Returns a reference to the substance object.

Definition at line 159 of file PureFluidPhase.cpp.

◆ getStandardChemPotentials()

void getStandardChemPotentials ( double * mu ) const

overridevirtual

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.

Definition at line 209 of file PureFluidPhase.cpp.

◆ getEnthalpy_RT()

void getEnthalpy_RT ( double * hrt ) const

overridevirtual

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 214 of file PureFluidPhase.cpp.

◆ getEntropy_R()

void getEntropy_R ( double * sr ) const

overridevirtual

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 219 of file PureFluidPhase.cpp.

◆ getGibbs_RT()

void getGibbs_RT ( double * grt ) const

overridevirtual

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 224 of file PureFluidPhase.cpp.

◆ getEnthalpy_RT_ref()

void getEnthalpy_RT_ref ( double * hrt ) const

overridevirtual

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

Parameters

hrt	Output vector containing the nondimensional reference state enthalpies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 229 of file PureFluidPhase.cpp.

◆ getGibbs_RT_ref()

void getGibbs_RT_ref ( double * grt ) const

overridevirtual

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 240 of file PureFluidPhase.cpp.

◆ getGibbs_ref()

void getGibbs_ref ( double * g ) const

overridevirtual

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 252 of file PureFluidPhase.cpp.

◆ getEntropy_R_ref()

void getEntropy_R_ref ( double * er ) const

overridevirtual

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 258 of file PureFluidPhase.cpp.

◆ setState_HP()

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

overridevirtual

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 295 of file PureFluidPhase.cpp.

◆ setState_UV()

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

overridevirtual

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 301 of file PureFluidPhase.cpp.

◆ setState_SV()

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

overridevirtual

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 307 of file PureFluidPhase.cpp.

◆ setState_SP()

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

overridevirtual

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 313 of file PureFluidPhase.cpp.

◆ setState_ST()

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

overridevirtual

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 319 of file PureFluidPhase.cpp.

◆ setState_TV()

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

overridevirtual

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 325 of file PureFluidPhase.cpp.

◆ setState_PV()

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

overridevirtual

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 331 of file PureFluidPhase.cpp.

◆ setState_UP()

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

overridevirtual

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 337 of file PureFluidPhase.cpp.

◆ setState_VH()

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

overridevirtual

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 343 of file PureFluidPhase.cpp.

◆ setState_TH()

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

overridevirtual

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 349 of file PureFluidPhase.cpp.

◆ setState_SH()

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

overridevirtual

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 355 of file PureFluidPhase.cpp.

◆ critTemperature()

double critTemperature ( ) const

overridevirtual

Critical temperature (K).

Reimplemented from ThermoPhase.

Definition at line 270 of file PureFluidPhase.cpp.

◆ critPressure()

double critPressure ( ) const

overridevirtual

Critical pressure (Pa).

Reimplemented from ThermoPhase.

Definition at line 275 of file PureFluidPhase.cpp.

◆ critDensity()

double critDensity ( ) const

overridevirtual

Critical density (kg/m3).

Reimplemented from ThermoPhase.

Definition at line 280 of file PureFluidPhase.cpp.

◆ satTemperature()

double satTemperature ( double p ) const

overridevirtual

Return the saturation temperature given the pressure.

Parameters

p	Pressure (Pa)

Reimplemented from ThermoPhase.

Definition at line 285 of file PureFluidPhase.cpp.

◆ satPressure()

double satPressure ( double t )

overridevirtual

Return the saturation pressure given the temperature.

Parameters

t	Temperature (Kelvin)

Reimplemented from ThermoPhase.

Definition at line 361 of file PureFluidPhase.cpp.

◆ vaporFraction()

double vaporFraction ( ) const

overridevirtual

Return the fraction of vapor at the current conditions.

Reimplemented from ThermoPhase.

Definition at line 367 of file PureFluidPhase.cpp.

◆ setState_Tsat()

void setState_Tsat	(	double	t,
		double	x
	)

overridevirtual

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 372 of file PureFluidPhase.cpp.

◆ setState_Psat()

void setState_Psat	(	double	p,
		double	x
	)

overridevirtual

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 379 of file PureFluidPhase.cpp.

◆ initThermo()

void initThermo ( )

overridevirtual

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

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 from an AnyMap phase description (or from a YAML file), setupPhase() adds all the species, stores the input data in m_input, and then calls this method to set model parameters from the data stored in m_input.

Reimplemented from ThermoPhase.

Definition at line 21 of file PureFluidPhase.cpp.

◆ getParameters()

void getParameters ( AnyMap & phaseNode ) const

overridevirtual

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

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

Reimplemented from ThermoPhase.

Definition at line 51 of file PureFluidPhase.cpp.

◆ report()

string report	(	bool	show_thermo = `true`,
		double	threshold = `1e-14`
	)		const

overridevirtual

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 386 of file PureFluidPhase.cpp.

◆ compatibleWithMultiPhase()

bool compatibleWithMultiPhase ( ) const

inlineoverridevirtual

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 191 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 144 of file PureFluidPhase.cpp.

Member Data Documentation

◆ m_sub

unique_ptr<tpx::Substance> m_sub

mutableprivate

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

Definition at line 206 of file PureFluidPhase.h.

◆ m_tpx_name

string m_tpx_name

private

Name for this substance used by the TPX package.

Definition at line 209 of file PureFluidPhase.h.

◆ m_mw

double m_mw = -1.0

private

Molecular weight of the substance (kg kmol-1)

Definition at line 212 of file PureFluidPhase.h.

◆ m_verbose

bool m_verbose = false

private

flag to turn on some printing.

Definition at line 215 of file PureFluidPhase.h.

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

Detailed Description

Public Member Functions

Protected Member Functions

Private Attributes

Additional Inherited Members

Constructor & Destructor Documentation

◆ PureFluidPhase()

Member Function Documentation

◆ type()

◆ phaseOfMatter()

◆ setSubstance()

◆ isPure()

◆ hasPhaseTransition()

◆ fullStates()

◆ partialStates()

◆ minTemp()

◆ maxTemp()

◆ enthalpy_mole()

◆ intEnergy_mole()

◆ entropy_mole()

◆ gibbs_mole()

◆ cp_mole()

◆ cv_mole()

◆ pressure()

◆ setPressure()

◆ setTemperature()

◆ setDensity()

◆ getChemPotentials()

◆ getPartialMolarEnthalpies()

◆ getPartialMolarEntropies()

◆ getPartialMolarIntEnergies()

◆ getPartialMolarCp()

◆ getPartialMolarVolumes()

◆ standardConcentrationUnits()

◆ getActivityConcentrations()

◆ standardConcentration()

◆ getActivities()

◆ isothermalCompressibility()

◆ thermalExpansionCoeff()

◆ TPX_Substance()

◆ getStandardChemPotentials()

◆ getEnthalpy_RT()

◆ getEntropy_R()

◆ getGibbs_RT()

◆ getEnthalpy_RT_ref()

◆ getGibbs_RT_ref()

◆ getGibbs_ref()

◆ getEntropy_R_ref()

◆ setState_HP()

◆ setState_UV()

◆ setState_SV()

◆ setState_SP()

◆ setState_ST()

◆ setState_TV()

◆ setState_PV()

◆ setState_UP()

◆ setState_VH()

◆ setState_TH()

◆ setState_SH()

◆ critTemperature()

◆ critPressure()

◆ critDensity()

◆ satTemperature()

◆ satPressure()

◆ vaporFraction()

◆ setState_Tsat()

◆ setState_Psat()

◆ initThermo()

◆ getParameters()

◆ report()

◆ compatibleWithMultiPhase()

◆ Set()

Member Data Documentation

◆ m_sub

◆ m_tpx_name

◆ m_mw

◆ m_verbose