This is a filter class for ThermoPhase that implements some preparatory steps for efficiently handling mixture of gases that whose standard states are defined as ideal gases, but which describe also non-ideal solutions. More...

#include <MixtureFugacityTP.h>

Inheritance diagram for MixtureFugacityTP:

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Detailed Description

This is a filter class for ThermoPhase that implements some preparatory steps for efficiently handling mixture of gases that whose standard states are defined as ideal gases, but which describe also non-ideal solutions.

In addition a multicomponent liquid phase below the critical temperature of the mixture is also allowed. The main subclass is currently a mixture Redlich- Kwong class.

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

The other concept is that the current state of the mixture is tracked. The state variable is either GAS, LIQUID, or SUPERCRIT fluid. Additionally, the variable LiquidContent is used and may vary between 0 and 1.

Typically, only one liquid phase is allowed to be formed within these classes. Additionally, there is an inherent contradiction between three phase models and the ThermoPhase class. The ThermoPhase class is really only meant to represent a single instantiation of a phase. The three phase models may be in equilibrium with multiple phases of the fluid in equilibrium with each other. This has yet to be resolved.

This class is usually used for non-ideal gases.

Definition at line 65 of file MixtureFugacityTP.h.

Public Member Functions
void	setTemperature (const double temp) override
	Set the temperature of the phase.

void	setPressure (double p) override
	Set the internally stored pressure (Pa) at constant temperature and composition.

Constructors and Duplicators for MixtureFugacityTP
	MixtureFugacityTP ()=default
	Constructor.

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

int	standardStateConvention () const override
	This method returns the convention used in specification of the standard state, of which there are currently two, temperature based, and variable pressure based.

void	setForcedSolutionBranch (int solnBranch)
	Set the solution branch to force the ThermoPhase to exist on one branch or another.

int	forcedSolutionBranch () const
	Report the solution branch which the solution is restricted to.

int	reportSolnBranchActual () const
	Report the solution branch which the solution is actually on.

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

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

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

Properties of the Standard State of the Species in the Solution
Within MixtureFugacityTP, these properties are calculated via a common routine, _updateStandardStateThermo(), which must be overloaded in inherited objects. The values are cached within this object, and are not recalculated unless the temperature or pressure changes.
void	getStandardChemPotentials (double *mu) const override
	Get the array of chemical potentials at unit activity.

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 Enthalpy 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 at their standard states of solution at the current T and P of the solution.

void	getPureGibbs (double *gpure) const override
	Get the pure Gibbs free energies of each species.

void	getIntEnergy_RT (double *urt) const override
	Returns the vector of nondimensional internal Energies of the standard state at the current temperature and pressure of the solution for each species.

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

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

Initialization Methods - For Internal use
The following methods are used in the process of constructing the phase and setting its parameters from a specification in an input file. They are not normally used in application programs. To see how they are used, see importPhase().
bool	addSpecies (shared_ptr< Species > spec) override
	Add a Species to this Phase.

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

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

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

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.

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

bool	chargeNeutralityNecessary () const
	Returns the chargeNeutralityNecessity boolean.

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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.

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.

virtual void	setState_HP (double h, double p, double tol=1e-9)
	Set the internally stored specific enthalpy (J/kg) and pressure (Pa) of the phase.

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

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

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

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

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

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

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

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

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

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

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

virtual double	satTemperature (double p) const
	Return the saturation temperature given the pressure.

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

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

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

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

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

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

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

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

virtual void	_updateReferenceStateThermo () const
	Updates the reference state thermodynamic functions at the current T of the solution.

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

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

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

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

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

virtual void	calcCriticalConditions (double &pc, double &tc, double &vc) const

int	solveCubic (double T, double pres, double a, double b, double aAlpha, double Vroot[3], double an, double bn, double cn, double dn, double tc, double vc) const
	Solve the cubic equation of state.

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.

Protected Attributes
vector< double >	m_tmpV
	Temporary storage - length = m_kk.

vector< double >	moleFractions_
	Storage for the current values of the mole fractions of the species.

int	iState_ = FLUID_GAS
	Current state of the fluid.

int	forcedState_ = FLUID_UNDEFINED
	Force the system to be on a particular side of the spinodal curve.

vector< double >	m_h0_RT
	Temporary storage for dimensionless reference state enthalpies.

vector< double >	m_cp0_R
	Temporary storage for dimensionless reference state heat capacities.

vector< double >	m_g0_RT
	Temporary storage for dimensionless reference state Gibbs energies.

vector< double >	m_s0_R
	Temporary storage for dimensionless reference state entropies.

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.

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

void	getCp_R_ref (double *cprt) const override
	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.

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

const vector< double > &	gibbs_RT_ref () const
	Returns the vector of nondimensional Gibbs free energies of the reference state at the current temperature of the solution and the reference pressure for the species.

Special Functions for fugacity classes
virtual double	liquidVolEst (double TKelvin, double &pres) const
	Estimate for the molar volume of the liquid.

virtual double	densityCalc (double TKelvin, double pressure, int phaseRequested, double rhoguess)
	Calculates the density given the temperature and the pressure and a guess at the density.

int	phaseState (bool checkState=false) const
	Returns the Phase State flag for the current state of the object.

virtual double	densSpinodalLiquid () const
	Return the value of the density at the liquid spinodal point (on the liquid side) for the current temperature.

virtual double	densSpinodalGas () const
	Return the value of the density at the gas spinodal point (on the gas side) for the current temperature.

double	calculatePsat (double TKelvin, double &molarVolGas, double &molarVolLiquid)
	Calculate the saturation pressure at the current mixture content for the given temperature.

double	satPressure (double TKelvin) override
	Calculate the saturation pressure at the current mixture content for the given temperature.

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

double	z () const
	Calculate the value of z.

virtual double	sresid () const
	Calculate the deviation terms for the total entropy of the mixture from the ideal gas mixture.

virtual double	hresid () const
	Calculate the deviation terms for the total enthalpy of the mixture from the ideal gas mixture.

virtual double	psatEst (double TKelvin) const
	Estimate for the saturation pressure.

int	corr0 (double TKelvin, double pres, double &densLiq, double &densGas, double &liqGRT, double &gasGRT)
	Utility routine in the calculation of the saturation pressure.

virtual double	dpdVCalc (double TKelvin, double molarVol, double &presCalc) const
	Calculate the pressure and the pressure derivative given the temperature and the molar volume.

virtual void	updateMixingExpressions ()

Constructor & Destructor Documentation

◆ MixtureFugacityTP()

MixtureFugacityTP ( )

default

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.

Reimplemented in PengRobinson, and RedlichKwongMFTP.

Definition at line 78 of file MixtureFugacityTP.h.

◆ standardStateConvention()

int standardStateConvention ( ) const

overridevirtual

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

Currently, there are two standard state conventions:

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

Reimplemented from ThermoPhase.

Definition at line 21 of file MixtureFugacityTP.cpp.

◆ setForcedSolutionBranch()

void setForcedSolutionBranch ( int solnBranch )

Set the solution branch to force the ThermoPhase to exist on one branch or another.

Parameters

solnBranch Branch that the solution is restricted to. the value -1 means gas. The value -2 means unrestricted. Values of zero or greater refer to species dominated condensed phases.

Definition at line 26 of file MixtureFugacityTP.cpp.

◆ forcedSolutionBranch()

int forcedSolutionBranch ( ) const

Report the solution branch which the solution is restricted to.

Returns: Branch that the solution is restricted to. the value -1 means gas. The value -2 means unrestricted. Values of zero or greater refer to species dominated condensed phases.

Definition at line 31 of file MixtureFugacityTP.cpp.

◆ reportSolnBranchActual()

int reportSolnBranchActual ( ) const

Report the solution branch which the solution is actually on.

Returns: Branch that the solution is restricted to. the value -1 means gas. The value -2 means superfluid.. Values of zero or greater refer to species dominated condensed phases.

Definition at line 36 of file MixtureFugacityTP.cpp.

◆ enthalpy_mole()

double enthalpy_mole ( ) const

overridevirtual

Molar enthalpy. Units: J/kmol.

Reimplemented from ThermoPhase.

Definition at line 42 of file MixtureFugacityTP.cpp.

◆ entropy_mole()

double entropy_mole ( ) const

overridevirtual

Molar entropy. Units: J/kmol/K.

Reimplemented from ThermoPhase.

Definition at line 50 of file MixtureFugacityTP.cpp.

◆ getChemPotentials_RT()

void getChemPotentials_RT ( double * mu ) const

overridevirtual

Get the array of non-dimensional species chemical potentials These are partial molar Gibbs free energies.

\( \mu_k / \hat R T \). Units: unitless

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

Parameters

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

Deprecated:: To be removed after Cantera 3.0. Use getChemPotentials() instead.

Reimplemented from ThermoPhase.

Reimplemented in RedlichKwongMFTP.

Definition at line 60 of file MixtureFugacityTP.cpp.

◆ getStandardChemPotentials()

void getStandardChemPotentials ( double * mu ) const

overridevirtual

Get the array of chemical potentials at unit activity.

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

For all objects with the Mixture Fugacity approximation, we define the standard state as an ideal gas at the current temperature and pressure of the solution.

Parameters

mu	Output vector of standard state chemical potentials. length = m_kk. units are J / kmol.

Reimplemented from ThermoPhase.

Definition at line 72 of file MixtureFugacityTP.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.

For all objects with the Mixture Fugacity approximation, we define the standard state as an ideal gas at the current temperature and pressure of the solution.

Parameters

hrt	Output vector of standard state enthalpies. length = m_kk. units are unitless.

Reimplemented from ThermoPhase.

Definition at line 81 of file MixtureFugacityTP.cpp.

◆ getEntropy_R()

void getEntropy_R ( double * sr ) const

overridevirtual

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

For all objects with the Mixture Fugacity approximation, we define the standard state as an ideal gas at the current temperature and pressure of the solution.

Parameters

sr	Output vector of nondimensional standard state entropies. length = m_kk.

Reimplemented from ThermoPhase.

Definition at line 86 of file MixtureFugacityTP.cpp.

◆ getGibbs_RT()

void getGibbs_RT ( double * grt ) const

overridevirtual

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

For all objects with the Mixture Fugacity approximation, we define the standard state as an ideal gas at the current temperature and pressure of the solution.

Parameters

grt	Output vector of nondimensional standard state Gibbs free energies. length = m_kk.

Reimplemented from ThermoPhase.

Definition at line 95 of file MixtureFugacityTP.cpp.

◆ getPureGibbs()

void getPureGibbs ( double * gpure ) const

overridevirtual

Get the pure Gibbs free energies of each species.

Species are assumed to be in their standard states.

This is the same as getStandardChemPotentials().

Parameters

[out] gpure Array of standard state Gibbs free energies. length = m_kk. units are J/kmol.

Reimplemented from ThermoPhase.

Definition at line 104 of file MixtureFugacityTP.cpp.

◆ getIntEnergy_RT()

void getIntEnergy_RT ( double * urt ) const

overridevirtual

Returns the vector of nondimensional internal Energies of the standard state at the current temperature and pressure of the solution for each species.

For all objects with the Mixture Fugacity approximation, we define the standard state as an ideal gas at the current temperature and pressure of the solution.

\[ u^{ss}_k(T,P) = h^{ss}_k(T) - P * V^{ss}_k \]

Parameters

urt	Output vector of nondimensional standard state internal energies. length = m_kk.

Reimplemented from ThermoPhase.

Definition at line 113 of file MixtureFugacityTP.cpp.

◆ getCp_R()

void getCp_R ( double * cpr ) const

overridevirtual

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

For all objects with the Mixture Fugacity approximation, we define the standard state as an ideal gas at the current temperature and pressure of the solution.

Parameters

cpr	Output vector containing the the nondimensional Heat Capacities at constant pressure for the standard state of the species. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 121 of file MixtureFugacityTP.cpp.

◆ getStandardVolumes()

void getStandardVolumes ( double * vol ) const

overridevirtual

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

For all objects with the Mixture Fugacity approximation, we define the standard state as an ideal gas at the current temperature and pressure of the solution.

units = m^3 / kmol

Parameters

vol	Output vector of species volumes. length = m_kk. units = m^3 / kmol

Reimplemented from ThermoPhase.

Definition at line 126 of file MixtureFugacityTP.cpp.

◆ setTemperature()

void setTemperature ( const double temp )

overridevirtual

Set the temperature of the phase.

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

Parameters

temp	Temperature (kelvin)

Reimplemented from Phase.

Definition at line 191 of file MixtureFugacityTP.cpp.

◆ setPressure()

void setPressure ( double p )

overridevirtual

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

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

Parameters

p	input Pressure (Pa)

Reimplemented from Phase.

Definition at line 200 of file MixtureFugacityTP.cpp.

◆ compositionChanged()

void compositionChanged ( )

overrideprotectedvirtual

Apply changes to the state which are needed after the composition changes.

This function is called after any call to setMassFractions(), setMoleFractions(), or similar. For phases which need to execute a callback after any change to the composition, it should be done by overriding this function rather than overriding all of the composition- setting functions. Derived class implementations of compositionChanged() should call the parent class method as well.

Reimplemented from Phase.

Definition at line 264 of file MixtureFugacityTP.cpp.

◆ _updateReferenceStateThermo()

void _updateReferenceStateThermo ( ) const

protectedvirtual

Updates the reference state thermodynamic functions at the current T of the solution.

This function must be called for every call to functions in this class. It checks to see whether the temperature has changed and thus the ss thermodynamics functions for all of the species must be recalculated.

This function is responsible for updating the following internal members:

m_h0_RT;
m_cp0_R;
m_g0_RT;
m_s0_R;

Definition at line 734 of file MixtureFugacityTP.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 135 of file MixtureFugacityTP.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 140 of file MixtureFugacityTP.cpp.

◆ gibbs_RT_ref()

const vector< double > & gibbs_RT_ref ( ) const

protected

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.

Returns: Output vector contains the nondimensional Gibbs free energies of the reference state of the species length = m_kk, units = dimensionless.

Definition at line 151 of file MixtureFugacityTP.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 145 of file MixtureFugacityTP.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 156 of file MixtureFugacityTP.cpp.

◆ getCp_R_ref()

void getCp_R_ref ( double * cprt ) const

overridevirtual

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 161 of file MixtureFugacityTP.cpp.

◆ getStandardVolumes_ref()

void getStandardVolumes_ref ( double * vol ) const

overridevirtual

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

units = m^3 / kmol

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 166 of file MixtureFugacityTP.cpp.

◆ addSpecies()

bool addSpecies ( shared_ptr< Species > spec )

overridevirtual

Add a Species to this Phase.

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

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

See also: ignoreUndefinedElements addUndefinedElements throwUndefinedElements

Reimplemented from Phase.

Reimplemented in PengRobinson, and RedlichKwongMFTP.

Definition at line 173 of file MixtureFugacityTP.cpp.

◆ z()

double z ( ) const

protected

Calculate the value of z.

\[ z = \frac{P v}{R T} \]

returns the value of z

Definition at line 280 of file MixtureFugacityTP.cpp.

◆ sresid()

double sresid ( ) const

protectedvirtual

Calculate the deviation terms for the total entropy of the mixture from the ideal gas mixture.

Here we use the current state conditions

Returns: the change in entropy in units of J kmol-1 K-1.

Reimplemented in PengRobinson, and RedlichKwongMFTP.

Definition at line 285 of file MixtureFugacityTP.cpp.

◆ hresid()

double hresid ( ) const

protectedvirtual

Calculate the deviation terms for the total enthalpy of the mixture from the ideal gas mixture.

Here we use the current state conditions

Returns: the change in entropy in units of J kmol-1.

Reimplemented in PengRobinson, and RedlichKwongMFTP.

Definition at line 290 of file MixtureFugacityTP.cpp.

◆ psatEst()

double psatEst ( double TKelvin ) const

protectedvirtual

Estimate for the saturation pressure.

Note: this is only used as a starting guess for later routines that actually calculate an accurate value for the saturation pressure.

Parameters

TKelvin temperature in kelvin

Returns: the estimated saturation pressure at the given temperature

Definition at line 295 of file MixtureFugacityTP.cpp.

◆ liquidVolEst()

double liquidVolEst	(	double	TKelvin,
		double &	pres
	)		const

virtual

Estimate for the molar volume of the liquid.

Note: this is only used as a starting guess for later routines that actually calculate an accurate value for the liquid molar volume. This routine doesn't change the state of the system.

Parameters

TKelvin	temperature in kelvin
pres	Pressure in Pa. This is used as an initial guess. If the routine needs to change the pressure to find a stable liquid state, the new pressure is returned in this variable.

Returns: the estimate of the liquid volume. If the liquid can't be found, this routine returns -1.

Reimplemented in PengRobinson, and RedlichKwongMFTP.

Definition at line 306 of file MixtureFugacityTP.cpp.

◆ densityCalc()

double densityCalc	(	double	TKelvin,
		double	pressure,
		int	phaseRequested,
		double	rhoguess
	)

virtual

Calculates the density given the temperature and the pressure and a guess at the density.

Note, below T_c, this is a multivalued function. We do not cross the vapor dome in this. This is protected because it is called during setState_TP() routines. Infinite loops would result if it were not protected.

Parameters

TKelvin	Temperature in Kelvin
pressure	Pressure in Pascals (Newton/m**2)
phaseRequested	int representing the phase whose density we are requesting. If we put a gas or liquid phase here, we will attempt to find a volume in that part of the volume space, only, in this routine. A value of FLUID_UNDEFINED means that we will accept anything.
rhoguess	Guessed density of the fluid. A value of -1.0 indicates that there is no guessed density

Returns: We return the density of the fluid at the requested phase. If we have not found any acceptable density we return a -1. If we have found an acceptable density at a different phase, we return a -2.

Reimplemented in PengRobinson, and RedlichKwongMFTP.

Definition at line 311 of file MixtureFugacityTP.cpp.

◆ corr0()

int corr0	(	double	TKelvin,
		double	pres,
		double &	densLiq,
		double &	densGas,
		double &	liqGRT,
		double &	gasGRT
	)

protected

Utility routine in the calculation of the saturation pressure.

Parameters

	TKelvin	temperature (kelvin)
	pres	pressure (Pascal)
[out]	densLiq	density of liquid
[out]	densGas	density of gas
[out]	liqGRT	deltaG/RT of liquid
[out]	gasGRT	deltaG/RT of gas

Definition at line 452 of file MixtureFugacityTP.cpp.

◆ phaseState()

int phaseState ( bool checkState = false ) const

Returns the Phase State flag for the current state of the object.

Parameters

checkState If true, this function does a complete check to see where in parameters space we are

There are three values:

WATER_GAS below the critical temperature but below the critical density
WATER_LIQUID below the critical temperature but above the critical density
WATER_SUPERCRIT above the critical temperature

Definition at line 481 of file MixtureFugacityTP.cpp.

◆ densSpinodalLiquid()

double densSpinodalLiquid ( ) const

virtual

Return the value of the density at the liquid spinodal point (on the liquid side) for the current temperature.

Returns: the density with units of kg m-3

Reimplemented in PengRobinson, and RedlichKwongMFTP.

Definition at line 522 of file MixtureFugacityTP.cpp.

◆ densSpinodalGas()

double densSpinodalGas ( ) const

virtual

Return the value of the density at the gas spinodal point (on the gas side) for the current temperature.

Returns: the density with units of kg m-3

Reimplemented in PengRobinson, and RedlichKwongMFTP.

Definition at line 527 of file MixtureFugacityTP.cpp.

◆ calculatePsat()

double calculatePsat	(	double	TKelvin,
		double &	molarVolGas,
		double &	molarVolLiquid
	)

Calculate the saturation pressure at the current mixture content for the given temperature.

Parameters

TKelvin	(input) Temperature (Kelvin)
molarVolGas	(return) Molar volume of the gas
molarVolLiquid	(return) Molar volume of the liquid

Returns: the saturation pressure at the given temperature

Definition at line 539 of file MixtureFugacityTP.cpp.

◆ satPressure()

double satPressure ( double TKelvin )

overridevirtual

Calculate the saturation pressure at the current mixture content for the given temperature.

Parameters

TKelvin Temperature (Kelvin)

Returns: The saturation pressure at the given temperature

Reimplemented from ThermoPhase.

Definition at line 532 of file MixtureFugacityTP.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 271 of file MixtureFugacityTP.cpp.

◆ dpdVCalc()

double dpdVCalc	(	double	TKelvin,
		double	molarVol,
		double &	presCalc
	)		const

protectedvirtual

Calculate the pressure and the pressure derivative given the temperature and the molar volume.

Temperature and mole number are held constant

Parameters

TKelvin	temperature in kelvin
molarVol	molar volume ( m3/kmol)
presCalc	Returns the pressure.

Returns: the derivative of the pressure wrt the molar volume

Reimplemented in PengRobinson, and RedlichKwongMFTP.

Definition at line 729 of file MixtureFugacityTP.cpp.

◆ updateMixingExpressions()

void updateMixingExpressions ( )

protectedvirtual

Reimplemented in PengRobinson, and RedlichKwongMFTP.

Definition at line 448 of file MixtureFugacityTP.cpp.

◆ critTemperature()

double critTemperature ( ) const

overrideprotectedvirtual

Critical temperature (K).

Reimplemented from ThermoPhase.

Definition at line 756 of file MixtureFugacityTP.cpp.

◆ critPressure()

double critPressure ( ) const

overrideprotectedvirtual

Critical pressure (Pa).

Reimplemented from ThermoPhase.

Definition at line 763 of file MixtureFugacityTP.cpp.

◆ critVolume()

double critVolume ( ) const

overrideprotectedvirtual

Critical volume (m3/kmol).

Reimplemented from ThermoPhase.

Definition at line 770 of file MixtureFugacityTP.cpp.

◆ critCompressibility()

double critCompressibility ( ) const

overrideprotectedvirtual

Critical compressibility (unitless).

Reimplemented from ThermoPhase.

Definition at line 777 of file MixtureFugacityTP.cpp.

◆ critDensity()

double critDensity ( ) const

overrideprotectedvirtual

Critical density (kg/m3).

Reimplemented from ThermoPhase.

Definition at line 784 of file MixtureFugacityTP.cpp.

◆ calcCriticalConditions()

void calcCriticalConditions	(	double &	pc,
		double &	tc,
		double &	vc
	)		const

protectedvirtual

Definition at line 792 of file MixtureFugacityTP.cpp.

◆ solveCubic()

int solveCubic	(	double	T,
		double	pres,
		double	a,
		double	b,
		double	aAlpha,
		double	Vroot[3],
		double	an,
		double	bn,
		double	cn,
		double	dn,
		double	tc,
		double	vc
	)		const

protected

Solve the cubic equation of state.

Returns the number of solutions found. For the gas phase solution, it returns a positive number (1 or 2). If it only finds the liquid branch solution, it will return -1 or -2 instead of 1 or 2. If it returns 0, then there is an error. The cubic equation is solved using Nickalls' method [28].

Parameters

T	temperature (kelvin)
pres	pressure (Pa)
a	"a" parameter in the non-ideal EoS [Pa-m^6/kmol^2]
b	"b" parameter in the non-ideal EoS [m^3/kmol]
aAlpha	a*alpha (temperature dependent function for P-R EoS, 1 for R-K EoS)
Vroot	Roots of the cubic equation for molar volume (m3/kmol)
an	constant used in cubic equation
bn	constant used in cubic equation
cn	constant used in cubic equation
dn	constant used in cubic equation
tc	Critical temperature (kelvin)
vc	Critical volume

Returns: the number of solutions found

Definition at line 797 of file MixtureFugacityTP.cpp.

Member Data Documentation

◆ m_tmpV

vector<double> m_tmpV

mutableprotected

Temporary storage - length = m_kk.

Definition at line 288 of file MixtureFugacityTP.h.

◆ moleFractions_

vector<double> moleFractions_

protected

Storage for the current values of the mole fractions of the species.

This vector is kept up-to-date when some the setState functions are called.

Definition at line 535 of file MixtureFugacityTP.h.

◆ iState_

int iState_ = FLUID_GAS

protected

Current state of the fluid.

There are three possible states of the fluid:

FLUID_GAS
FLUID_LIQUID
FLUID_SUPERCRIT

Definition at line 544 of file MixtureFugacityTP.h.

◆ forcedState_

int forcedState_ = FLUID_UNDEFINED

protected

Force the system to be on a particular side of the spinodal curve.

Definition at line 547 of file MixtureFugacityTP.h.

◆ m_h0_RT

vector<double> m_h0_RT

mutableprotected

Temporary storage for dimensionless reference state enthalpies.

Definition at line 550 of file MixtureFugacityTP.h.

◆ m_cp0_R

vector<double> m_cp0_R

mutableprotected

Temporary storage for dimensionless reference state heat capacities.

Definition at line 553 of file MixtureFugacityTP.h.

◆ m_g0_RT

vector<double> m_g0_RT

mutableprotected

Temporary storage for dimensionless reference state Gibbs energies.

Definition at line 556 of file MixtureFugacityTP.h.

◆ m_s0_R

vector<double> m_s0_R

mutableprotected

Temporary storage for dimensionless reference state entropies.

Definition at line 559 of file MixtureFugacityTP.h.

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

Detailed Description

Public Member Functions

Protected Member Functions

Protected Attributes

Thermodynamic Values for the Species Reference States

Special Functions for fugacity classes

Constructor & Destructor Documentation

◆ MixtureFugacityTP()

Member Function Documentation

◆ type()

◆ standardStateConvention()

◆ setForcedSolutionBranch()

◆ forcedSolutionBranch()

◆ reportSolnBranchActual()

◆ enthalpy_mole()

◆ entropy_mole()

◆ getChemPotentials_RT()

◆ getStandardChemPotentials()

◆ getEnthalpy_RT()

◆ getEntropy_R()

◆ getGibbs_RT()

◆ getPureGibbs()

◆ getIntEnergy_RT()

◆ getCp_R()

◆ getStandardVolumes()

◆ setTemperature()

◆ setPressure()

◆ compositionChanged()

◆ _updateReferenceStateThermo()

◆ getEnthalpy_RT_ref()

◆ getGibbs_RT_ref()

◆ gibbs_RT_ref()

◆ getGibbs_ref()

◆ getEntropy_R_ref()

◆ getCp_R_ref()

◆ getStandardVolumes_ref()

◆ addSpecies()

◆ z()

◆ sresid()

◆ hresid()

◆ psatEst()

◆ liquidVolEst()

◆ densityCalc()

◆ corr0()

◆ phaseState()

◆ densSpinodalLiquid()

◆ densSpinodalGas()

◆ calculatePsat()

◆ satPressure()

◆ getActivityConcentrations()

◆ dpdVCalc()

◆ updateMixingExpressions()

◆ critTemperature()

◆ critPressure()

◆ critVolume()

◆ critCompressibility()

◆ critDensity()

◆ calcCriticalConditions()

◆ solveCubic()

Member Data Documentation

◆ m_tmpV

◆ moleFractions_

◆ iState_

◆ forcedState_

◆ m_h0_RT

◆ m_cp0_R

◆ m_g0_RT

◆ m_s0_R