| Cantera 3.0.0

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Public Member Functions | Protected Member Functions | Private Attributes | List of all members
PureFluidPhase Class Reference
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:
[legend]

## 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 | 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 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.
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 | 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
| inline override 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.

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
| override 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 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
| inline override virtual

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

Reimplemented from Phase.

Definition at line 63 of file PureFluidPhase.h.

## ◆ hasPhaseTransition()

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

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
| override 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 57 of file PureFluidPhase.cpp.

## ◆ partialStates()

vector< string > partialStates | ( |  | ) | const
| override 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 63 of file PureFluidPhase.cpp.

## ◆ minTemp()

double minTemp | ( | size_t | k = `npos` | ) | const
| override 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 81 of file PureFluidPhase.cpp.

## ◆ maxTemp()

double maxTemp | ( | size_t | k = `npos` | ) | const
| override 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 86 of file PureFluidPhase.cpp.

## ◆ enthalpy_mole()

double enthalpy_mole | ( |  | ) | const
| override virtual

Molar enthalpy. Units: J/kmol.

Reimplemented from ThermoPhase.

Definition at line 91 of file PureFluidPhase.cpp.

## ◆ intEnergy_mole()

double intEnergy_mole | ( |  | ) | const
| override virtual

Molar internal energy. Units: J/kmol.

Reimplemented from ThermoPhase.

Definition at line 96 of file PureFluidPhase.cpp.

## ◆ entropy_mole()

double entropy_mole | ( |  | ) | const
| override virtual

Molar entropy. Units: J/kmol/K.

Reimplemented from ThermoPhase.

Definition at line 101 of file PureFluidPhase.cpp.

## ◆ gibbs_mole()

double gibbs_mole | ( |  | ) | const
| override virtual

Molar Gibbs function. Units: J/kmol.

Reimplemented from ThermoPhase.

Definition at line 106 of file PureFluidPhase.cpp.

## ◆ cp_mole()

double cp_mole | ( |  | ) | const
| override virtual

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
| override virtual

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
| override 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 121 of file PureFluidPhase.cpp.

## ◆ setPressure()

void setPressure | ( | double | p | ) |
| override 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 126 of file PureFluidPhase.cpp.

## ◆ setTemperature()

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

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_ | ) |
| override 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 138 of file PureFluidPhase.cpp.

## ◆ getChemPotentials()

void getChemPotentials | ( | double * | mu | ) | const
| inline override 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.

## ◆ getPartialMolarEnthalpies()

void getPartialMolarEnthalpies | ( | double * | hbar | ) | const
| override 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 164 of file PureFluidPhase.cpp.

## ◆ getPartialMolarEntropies()

void getPartialMolarEntropies | ( | double * | sbar | ) | const
| override 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 169 of file PureFluidPhase.cpp.

## ◆ getPartialMolarIntEnergies()

void getPartialMolarIntEnergies | ( | double * | ubar | ) | const
| override 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 174 of file PureFluidPhase.cpp.

## ◆ getPartialMolarCp()

void getPartialMolarCp | ( | double * | cpbar | ) | const
| override 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 179 of file PureFluidPhase.cpp.

## ◆ getPartialMolarVolumes()

void getPartialMolarVolumes | ( | double * | vbar | ) | const
| override 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 184 of file PureFluidPhase.cpp.

## ◆ standardConcentrationUnits()

Units standardConcentrationUnits | ( |  | ) | const
| override 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 189 of file PureFluidPhase.cpp.

## ◆ getActivityConcentrations()

void getActivityConcentrations | ( | double * | c | ) | const
| override 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 194 of file PureFluidPhase.cpp.

## ◆ standardConcentration()

double standardConcentration | ( | size_t | k = `0` | ) | const
| override 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 199 of file PureFluidPhase.cpp.

## ◆ getActivities()

void getActivities | ( | double * | a | ) | const
| override 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 204 of file PureFluidPhase.cpp.

## ◆ isothermalCompressibility()

double isothermalCompressibility | ( |  | ) | const
| override 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 149 of file PureFluidPhase.cpp.

## ◆ thermalExpansionCoeff()

double thermalExpansionCoeff | ( |  | ) | const
| override 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 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
| override virtual

Get the array of chemical potentials at unit activity for the species at their standard states at the current T and P of the solution.

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 209 of file PureFluidPhase.cpp.

## ◆ getEnthalpy_RT()

void getEnthalpy_RT | ( | double * | hrt | ) | const
| override 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 214 of file PureFluidPhase.cpp.

## ◆ getEntropy_R()

void getEntropy_R | ( | double * | sr | ) | const
| override 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 219 of file PureFluidPhase.cpp.

## ◆ getGibbs_RT()

void getGibbs_RT | ( | double * | grt | ) | const
| override 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 224 of file PureFluidPhase.cpp.

## ◆ getEnthalpy_RT_ref()

void getEnthalpy_RT_ref | ( | double * | hrt | ) | const
| override virtual

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
| override 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 240 of file PureFluidPhase.cpp.

## ◆ getGibbs_ref()

void getGibbs_ref | ( | double * | g | ) | const
| override 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 252 of file PureFluidPhase.cpp.

## ◆ getEntropy_R_ref()

void getEntropy_R_ref | ( | double * | er | ) | const
| override 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 258 of file PureFluidPhase.cpp.

## ◆ setState_HP()

void setState_HP | ( | double | h,
|  | double | p,
|  | double | tol = `1e-9`
| ) |  |
| override 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 295 of file PureFluidPhase.cpp.

## ◆ setState_UV()

void setState_UV | ( | double | u,
|  | double | v,
|  | double | tol = `1e-9`
| ) |  |
| override 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 301 of file PureFluidPhase.cpp.

## ◆ setState_SV()

void setState_SV | ( | double | s,
|  | double | v,
|  | double | tol = `1e-9`
| ) |  |
| override 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 307 of file PureFluidPhase.cpp.

## ◆ setState_SP()

void setState_SP | ( | double | s,
|  | double | p,
|  | double | tol = `1e-9`
| ) |  |
| override 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 313 of file PureFluidPhase.cpp.

## ◆ setState_ST()

void setState_ST | ( | double | s,
|  | double | t,
|  | double | tol = `1e-9`
| ) |  |
| override 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 319 of file PureFluidPhase.cpp.

## ◆ setState_TV()

void setState_TV | ( | double | t,
|  | double | v,
|  | double | tol = `1e-9`
| ) |  |
| override 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 325 of file PureFluidPhase.cpp.

## ◆ setState_PV()

void setState_PV | ( | double | p,
|  | double | v,
|  | double | tol = `1e-9`
| ) |  |
| override 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 331 of file PureFluidPhase.cpp.

## ◆ setState_UP()

void setState_UP | ( | double | u,
|  | double | p,
|  | double | tol = `1e-9`
| ) |  |
| override 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 337 of file PureFluidPhase.cpp.

## ◆ setState_VH()

void setState_VH | ( | double | v,
|  | double | h,
|  | double | tol = `1e-9`
| ) |  |
| override 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 343 of file PureFluidPhase.cpp.

## ◆ setState_TH()

void setState_TH | ( | double | t,
|  | double | h,
|  | double | tol = `1e-9`
| ) |  |
| override 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 349 of file PureFluidPhase.cpp.

## ◆ setState_SH()

void setState_SH | ( | double | s,
|  | double | h,
|  | double | tol = `1e-9`
| ) |  |
| override 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 355 of file PureFluidPhase.cpp.

## ◆ critTemperature()

double critTemperature | ( |  | ) | const
| override virtual

Critical temperature (K).

Reimplemented from ThermoPhase.

Definition at line 270 of file PureFluidPhase.cpp.

## ◆ critPressure()

double critPressure | ( |  | ) | const
| override virtual

Critical pressure (Pa).

Reimplemented from ThermoPhase.

Definition at line 275 of file PureFluidPhase.cpp.

## ◆ critDensity()

double critDensity | ( |  | ) | const
| override virtual

Critical density (kg/m3).

Reimplemented from ThermoPhase.

Definition at line 280 of file PureFluidPhase.cpp.

## ◆ satTemperature()

double satTemperature | ( | double | p | ) | const
| override virtual

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 | ) |
| override virtual

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
| override virtual

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
| ) |  |
| override 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 372 of file PureFluidPhase.cpp.

## ◆ setState_Psat()

void setState_Psat | ( | double | p,
|  | double | x
| ) |  |
| override 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 379 of file PureFluidPhase.cpp.

## ◆ initThermo()

void initThermo | ( |  | ) |
| override virtual

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
| override virtual

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
| override 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 386 of file PureFluidPhase.cpp.

## ◆ compatibleWithMultiPhase()

bool compatibleWithMultiPhase | ( |  | ) | const
| inline override 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 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
| mutable private

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:

- PureFluidPhase.h
- PureFluidPhase.cpp