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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Collaboration diagram for MixtureFugacityTP:

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Public Member Functions
virtual void	setTemperature (const doublereal temp)
	Set the temperature of the phase. More...

virtual void	setPressure (doublereal p)
	Set the internally stored pressure (Pa) at constant temperature and composition. More...

virtual void	setState_TP (doublereal T, doublereal pres)
	Set the temperature (K) and pressure (Pa) More...

virtual void	setState_TR (doublereal T, doublereal rho)

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

virtual doublereal	pressure () const
	Returns the current pressure of the phase. More...

Constructors and Duplicators for MixtureFugacityTP
	MixtureFugacityTP ()
	Constructor. More...

	MixtureFugacityTP (const MixtureFugacityTP &b)

MixtureFugacityTP &	operator= (const MixtureFugacityTP &b)

virtual ThermoPhase *	duplMyselfAsThermoPhase () const
	Duplication routine for objects which inherit from ThermoPhase. More...

Utilities
virtual std::string	type () const
	String indicating the thermodynamic model implemented. More...

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

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

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

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

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

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

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.
virtual void	getStandardChemPotentials (doublereal *mu) const
	Get the array of chemical potentials at unit activity. More...

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

virtual void	getEntropy_R (doublereal *sr) const
	Get the array of nondimensional Enthalpy functions for the standard state species at the current T and P of the solution. More...

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

virtual void	getPureGibbs (doublereal *gpure) const
	Get the pure Gibbs free energies of each species. More...

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

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

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

Initialization Methods - For Internal use
virtual bool	addSpecies (shared_ptr< Species > spec)

virtual void	setStateFromXML (const XML_Node &state)
	Set the initial state of the phase to the conditions specified in the state XML element. More...

Public Member Functions inherited from ThermoPhase
	ThermoPhase ()
	Constructor. More...

	ThermoPhase (const ThermoPhase &right)

ThermoPhase &	operator= (const ThermoPhase &right)

doublereal	_RT () const
	Return the Gas Constant multiplied by the current temperature. More...

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

virtual int	eosType () const
	Equation of state type flag. More...

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

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

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

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

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

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

bool	chargeNeutralityNecessary () const
	Returns the chargeNeutralityNecessity boolean. More...

virtual doublereal	enthalpy_mole () const
	Molar enthalpy. Units: J/kmol. More...

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

virtual doublereal	entropy_mole () const
	Molar entropy. Units: J/kmol/K. More...

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

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

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

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

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

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

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

virtual int	activityConvention () const
	This method returns the convention used in specification of the activities, of which there are currently two, molar- and molality-based conventions. More...

virtual void	getActivityConcentrations (doublereal *c) const
	This method returns an array of generalized concentrations. More...

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

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

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

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

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

virtual void	getChemPotentials (doublereal *mu) const
	Get the species chemical potentials. Units: J/kmol. More...

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

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

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

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

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

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

virtual void	getIntEnergy_RT_ref (doublereal *urt) const
	Returns the vector of nondimensional internal Energies of the reference state at the current temperature of the solution and the reference pressure for each species. More...

virtual void	setReferenceComposition (const doublereal *const x)
	Sets the reference composition. More...

virtual void	getReferenceComposition (doublereal *const x) const
	Gets the reference composition. More...

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

void	equilibrate (const std::string &XY, const std::string &solver="auto", double rtol=1e-9, int max_steps=50000, int max_iter=100, int estimate_equil=0, int log_level=0)
	Equilibrate a ThermoPhase object. More...

virtual void	setToEquilState (const doublereal *lambda_RT)
	This method is used by the ChemEquil equilibrium solver. More...

void	setElementPotentials (const vector_fp &lambda)
	Stores the element potentials in the ThermoPhase object. More...

bool	getElementPotentials (doublereal *lambda) const
	Returns the element potentials stored in the ThermoPhase object. More...

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

virtual doublereal	critTemperature () const
	Critical temperature (K). More...

virtual doublereal	critPressure () const
	Critical pressure (Pa). More...

virtual doublereal	critVolume () const
	Critical volume (m3/kmol). More...

virtual doublereal	critCompressibility () const
	Critical compressibility (unitless). More...

virtual doublereal	critDensity () const
	Critical density (kg/m3). More...

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

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

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

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

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

void	saveSpeciesData (const size_t k, const XML_Node *const data)
	Store a reference pointer to the XML tree containing the species data for this phase. More...

const std::vector< const XML_Node * > &	speciesData () const
	Return a pointer to the vector of XML nodes containing the species data for this phase. More...

void	setSpeciesThermo (MultiSpeciesThermo *spthermo)
	Install a species thermodynamic property manager. More...

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

virtual void	initThermoFile (const std::string &inputFile, const std::string &id)

virtual void	initThermoXML (XML_Node &phaseNode, const std::string &id)
	Import and initialize a ThermoPhase object using an XML tree. More...

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

virtual void	installSlavePhases (XML_Node *phaseNode)
	Add in species from Slave phases. More...

virtual void	setParameters (int n, doublereal *const c)
	Set the equation of state parameters. More...

virtual void	getParameters (int &n, doublereal *const c) const
	Get the equation of state parameters in a vector. More...

virtual void	setParametersFromXML (const XML_Node &eosdata)
	Set equation of state parameter values from XML entries. More...

virtual void	getdlnActCoeffds (const doublereal dTds, const doublereal const dXds, doublereal dlnActCoeffds) const
	Get the change in activity coefficients wrt changes in state (temp, mole fraction, etc) along a line in parameter space or along a line in physical space. More...

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

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

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

virtual std::string	report (bool show_thermo=true, doublereal threshold=-1e-14) const
	returns a summary of the state of the phase as a string More...

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

Public Member Functions inherited from Phase
	Phase ()
	Default constructor. More...

	Phase (const Phase &right)

Phase &	operator= (const Phase &right)

XML_Node &	xml () const
	Returns a const reference to the XML_Node that describes the phase. More...

void	setXMLdata (XML_Node &xmlPhase)
	Stores the XML tree information for the current phase. More...

void	saveState (vector_fp &state) const
	Save the current internal state of the phase. More...

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

void	restoreState (const vector_fp &state)
	Restore a state saved on a previous call to saveState. More...

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

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

void	getMolecularWeights (vector_fp &weights) const
	Copy the vector of molecular weights into vector weights. More...

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

const vector_fp &	molecularWeights () const
	Return a const reference to the internal vector of molecular weights. More...

doublereal	size (size_t k) const
	This routine returns the size of species k. More...

doublereal	charge (size_t k) const
	Dimensionless electrical charge of a single molecule of species k The charge is normalized by the the magnitude of the electron charge. More...

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

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

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

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

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

std::string	id () const
	Return the string id for the phase. More...

void	setID (const std::string &id)
	Set the string id for the phase. More...

std::string	name () const
	Return the name of the phase. More...

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

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

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

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

doublereal	atomicWeight (size_t m) const
	Atomic weight of element m. More...

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

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

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

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

const vector_fp &	atomicWeights () const
	Return a read-only reference to the vector of atomic weights. More...

size_t	nElements () const
	Number of elements. More...

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

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

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

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

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

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

std::string	speciesSPName (int k) const
	Returns the expanded species name of a species, including the phase name This is guaranteed to be unique within a Cantera problem. More...

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

doublereal	moleFraction (const std::string &name) const
	Return the mole fraction of a single species. More...

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

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

doublereal	massFraction (const std::string &name) const
	Return the mass fraction of a single species. More...

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

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

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

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

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

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

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

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

doublereal	concentration (const size_t k) const
	Concentration of species k. More...

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

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

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

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

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

doublereal	temperature () const
	Temperature (K). More...

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

doublereal	molarDensity () const
	Molar density (kmol/m^3). More...

doublereal	molarVolume () const
	Molar volume (m^3/kmol). More...

virtual void	setDensity (const doublereal density_)
	Set the internally stored density (kg/m^3) of the phase. More...

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

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

doublereal	mean_X (const vector_fp &Q) const
	Evaluate the mole-fraction-weighted mean of an array Q. More...

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

doublereal	sum_xlogx () const
	Evaluate \( \sum_k X_k \log X_k \). More...

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

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

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

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

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

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

Protected Member Functions
virtual void	calcDensity ()
	Calculate the density of the mixture using the partial molar volumes and mole fractions as input. More...

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

void	setMoleFractions_NoState (const doublereal *const x)

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

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

Protected Member Functions inherited from ThermoPhase
virtual void	getCsvReportData (std::vector< std::string > &names, std::vector< vector_fp > &data) const
	Fills `names` and `data` with the column names and species thermo properties to be included in the output of the reportCSV method. More...

Protected Member Functions inherited from Phase
void	setMolecularWeight (const int k, const double mw)
	Set the molecular weight of a single species to a given value. More...

Protected Attributes
doublereal	m_Pcurrent
	Current value of the pressure. More...

vector_fp	moleFractions_
	Storage for the current values of the mole fractions of the species. More...

int	iState_
	Current state of the fluid. More...

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

doublereal	m_Tlast_ref
	The last temperature at which the reference state thermodynamic properties were calculated at. More...

vector_fp	m_h0_RT
	Temporary storage for dimensionless reference state enthalpies. More...

vector_fp	m_cp0_R
	Temporary storage for dimensionless reference state heat capacities. More...

vector_fp	m_g0_RT
	Temporary storage for dimensionless reference state Gibbs energies. More...

vector_fp	m_s0_R
	Temporary storage for dimensionless reference state entropies. More...

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

std::vector< const XML_Node * >	m_speciesData
	Vector of pointers to the species databases. More...

doublereal	m_phi
	Stored value of the electric potential for this phase. Units are Volts. More...

vector_fp	m_lambdaRRT
	Vector of element potentials. Length equal to number of elements. More...

bool	m_hasElementPotentials
	Boolean indicating whether there is a valid set of saved element potentials for this phase. More...

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

int	m_ssConvention
	Contains the standard state convention. More...

vector_fp	xMol_Ref
	Reference Mole Fraction Composition. More...

doublereal	m_tlast
	last value of the temperature processed by reference state More...

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

size_t	m_kk
	Number of species in the phase. More...

size_t	m_ndim
	Dimensionality of the phase. More...

vector_fp	m_speciesComp
	Atomic composition of the species. More...

vector_fp	m_speciesSize
	Vector of species sizes. More...

vector_fp	m_speciesCharge
	Vector of species charges. length m_kk. More...

std::map< std::string, shared_ptr< Species > >	m_species

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

Thermodynamic Values for the Species Reference States
virtual void	getEnthalpy_RT_ref (doublereal *hrt) const

virtual void	getGibbs_RT_ref (doublereal *grt) const
	Returns the vector of nondimensional Gibbs Free Energies of the reference state at the current temperature of the solution and the reference pressure for the species. More...

virtual void	getGibbs_ref (doublereal *g) const
	Returns the vector of the Gibbs function of the reference state at the current temperature of the solution and the reference pressure for the species. More...

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

virtual void	getCp_R_ref (doublereal *cprt) const
	Returns the vector of nondimensional constant pressure heat capacities of the reference state at the current temperature of the solution and reference pressure for each species. More...

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

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

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

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

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

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

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

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

virtual doublereal	satPressure (doublereal TKelvin)
	Calculate the saturation pressure at the current mixture content for the given temperature. More...

doublereal	z () const
	Calculate the value of z. More...

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

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

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

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

virtual doublereal	pressureCalc (doublereal TKelvin, doublereal molarVol) const
	Calculate the pressure given the temperature and the molar volume. More...

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

virtual void	updateMixingExpressions ()

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.

Attention: This class currently does not have any test cases or examples. Its implementation may be incomplete, and future changes to Cantera may unexpectedly cause this class to stop working. If you use this class, please consider contributing examples or test cases. In the absence of new tests or examples, this class may be deprecated and removed in a future version of Cantera. See https://github.com/Cantera/cantera/issues/267 for additional information.

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 74 of file MixtureFugacityTP.h.

Constructor & Destructor Documentation

◆ MixtureFugacityTP()

MixtureFugacityTP ( )

Constructor.

Definition at line 20 of file MixtureFugacityTP.cpp.

Referenced by MixtureFugacityTP::duplMyselfAsThermoPhase().

Member Function Documentation

◆ duplMyselfAsThermoPhase()

ThermoPhase * duplMyselfAsThermoPhase ( ) const

virtual

Duplication routine for objects which inherit from ThermoPhase.

This virtual routine can be used to duplicate ThermoPhase objects inherited from ThermoPhase even if the application only has a pointer to ThermoPhase to work with.

These routines are basically wrappers around the derived copy constructor.

Deprecated:: To be removed after Cantera 2.3 for all classes derived from ThermoPhase.

Reimplemented from ThermoPhase.

Reimplemented in RedlichKwongMFTP.

Definition at line 57 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::MixtureFugacityTP().

◆ type()

virtual std::string type ( ) const

inlinevirtual

String indicating the thermodynamic model implemented.

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

Reimplemented from ThermoPhase.

Reimplemented in RedlichKwongMFTP.

Definition at line 91 of file MixtureFugacityTP.h.

◆ standardStateConvention()

int standardStateConvention ( ) const

virtual

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

Currently, there are two standard state conventions:

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

Reimplemented from ThermoPhase.

Definition at line 62 of file MixtureFugacityTP.cpp.

References Cantera::cSS_CONVENTION_TEMPERATURE.

◆ setForcedSolutionBranch()

void setForcedSolutionBranch ( int solnBranch )

virtual

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 67 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::forcedState_.

◆ forcedSolutionBranch()

int forcedSolutionBranch ( ) const

virtual

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 72 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::forcedState_.

◆ reportSolnBranchActual()

int reportSolnBranchActual ( ) const

virtual

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 77 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::iState_.

◆ getdlnActCoeffdlnN_diag()

virtual void getdlnActCoeffdlnN_diag ( doublereal * dlnActCoeffdlnN_diag ) const

inlinevirtual

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

For ideal mixtures (unity activity coefficients), this can return zero. Implementations should take the derivative of the logarithm of the activity coefficient with respect to the logarithm of the concentration- like variable (i.e. moles) that represents the standard state. This quantity is to be used in conjunction with derivatives of that species mole number variable when the derivative of the chemical potential is taken.

units = dimensionless

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 122 of file MixtureFugacityTP.h.

◆ getChemPotentials_RT()

void getChemPotentials_RT ( doublereal * mu ) const

virtual

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

\( \mu_k / \hat R T \). 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.

Reimplemented from ThermoPhase.

Reimplemented in RedlichKwongMFTP.

Definition at line 84 of file MixtureFugacityTP.cpp.

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

◆ getStandardChemPotentials()

void getStandardChemPotentials ( doublereal * mu ) const

virtual

Get the array of chemical potentials at unit activity.

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 94 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::_updateReferenceStateThermo(), MixtureFugacityTP::m_g0_RT, Phase::m_kk, ThermoPhase::m_spthermo, MixtureFugacityTP::pressure(), MultiSpeciesThermo::refPressure(), and ThermoPhase::RT().

◆ getEnthalpy_RT()

void getEnthalpy_RT ( doublereal * hrt ) const

virtual

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

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 104 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::getEnthalpy_RT_ref().

◆ getEntropy_R()

void getEntropy_R ( doublereal * sr ) const

virtual

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 109 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::_updateReferenceStateThermo(), Phase::m_kk, MixtureFugacityTP::m_s0_R, ThermoPhase::m_spthermo, MixtureFugacityTP::pressure(), and MultiSpeciesThermo::refPressure().

◆ getGibbs_RT()

void getGibbs_RT ( doublereal * grt ) const

virtual

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 119 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::_updateReferenceStateThermo(), MixtureFugacityTP::m_g0_RT, Phase::m_kk, ThermoPhase::m_spthermo, MixtureFugacityTP::pressure(), and MultiSpeciesThermo::refPressure().

◆ getPureGibbs()

void getPureGibbs ( doublereal * gpure ) const

virtual

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 129 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::_updateReferenceStateThermo(), MixtureFugacityTP::m_g0_RT, Phase::m_kk, ThermoPhase::m_spthermo, MixtureFugacityTP::pressure(), MultiSpeciesThermo::refPressure(), ThermoPhase::RT(), and Cantera::scale().

◆ getIntEnergy_RT()

void getIntEnergy_RT ( doublereal * urt ) const

virtual

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 139 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::_updateReferenceStateThermo(), MixtureFugacityTP::m_h0_RT, and Phase::m_kk.

Referenced by RedlichKwongMFTP::getPartialMolarIntEnergies().

◆ getCp_R()

void getCp_R ( doublereal * cpr ) const

virtual

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 148 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::_updateReferenceStateThermo(), and MixtureFugacityTP::m_cp0_R.

Referenced by RedlichKwongMFTP::getPartialMolarCp().

◆ getStandardVolumes()

void getStandardVolumes ( doublereal * vol ) const

virtual

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 154 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::_updateReferenceStateThermo(), Phase::m_kk, MixtureFugacityTP::pressure(), and ThermoPhase::RT().

Referenced by RedlichKwongMFTP::standardConcentration().

◆ setTemperature()

void setTemperature ( const doublereal temp )

virtual

Set the temperature of the phase.

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

Parameters

temp	Temperature (kelvin)

Reimplemented from Phase.

Reimplemented in RedlichKwongMFTP.

Definition at line 258 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::_updateReferenceStateThermo(), Phase::density(), and Phase::temperature().

Referenced by MixtureFugacityTP::calculatePsat().

◆ setPressure()

void setPressure ( doublereal p )

virtual

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

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

Parameters

p	input Pressure (Pa)

Reimplemented from ThermoPhase.

Definition at line 264 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::setState_TP(), and Phase::temperature().

◆ calcDensity()

void calcDensity ( )

protectedvirtual

Calculate the density of the mixture using the partial molar volumes and mole fractions as input.

The formula for this is

\[ \rho = \frac{\sum_k{X_k W_k}}{\sum_k{X_k V_k}} \]

where \(X_k\) are the mole fractions, \(W_k\) are the molecular weights, and \(V_k\) are the pure species molar volumes.

Note, the basis behind this formula is that in an ideal solution the partial molar volumes are equal to the pure species molar volumes. We have additionally specified in this class that the pure species molar volumes are independent of temperature and pressure.

Reimplemented in RedlichKwongMFTP.

Definition at line 282 of file MixtureFugacityTP.cpp.

◆ setState_TP()

void setState_TP	(	doublereal	t,
		doublereal	p
	)

virtual

Set the temperature (K) and pressure (Pa)

Setting the pressure may involve the solution of a nonlinear equation.

Parameters

t	Temperature (K)
p	Pressure (Pa)

Reimplemented from ThermoPhase.

Definition at line 288 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::_updateReferenceStateThermo(), MixtureFugacityTP::forcedState_, Phase::getMoleFractions(), MixtureFugacityTP::m_Pcurrent, MixtureFugacityTP::moleFractions_, and Phase::setTemperature().

Referenced by MixtureFugacityTP::setPressure(), MixtureFugacityTP::setState_TPX(), and MixtureFugacityTP::setStateFromXML().

◆ setState_TPX()

void setState_TPX	(	doublereal	t,
		doublereal	p,
		const doublereal *	x
	)

virtual

Set the temperature (K), pressure (Pa), and mole fractions.

Note, the mole fractions are set first before the pressure is set. Setting the pressure may involve the solution of a nonlinear equation.

Parameters

t	Temperature (K)
p	Pressure (Pa)
x	Vector of mole fractions. Length is equal to m_kk.

Reimplemented from ThermoPhase.

Definition at line 372 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::setState_TP().

◆ compositionChanged()

void compositionChanged ( )

protectedvirtual

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.

Reimplemented in RedlichKwongMFTP.

Definition at line 269 of file MixtureFugacityTP.cpp.

References Phase::compositionChanged(), Phase::getMoleFractions(), and MixtureFugacityTP::moleFractions_.

Referenced by RedlichKwongMFTP::compositionChanged().

◆ pressure()

virtual doublereal pressure ( ) const

inlinevirtual

Returns the current pressure of the phase.

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

Returns: the pressure in pascals.

Reimplemented from ThermoPhase.

Reimplemented in RedlichKwongMFTP.

Definition at line 317 of file MixtureFugacityTP.h.

References MixtureFugacityTP::m_Pcurrent.

Referenced by MixtureFugacityTP::getEntropy_R(), MixtureFugacityTP::getGibbs_RT(), MixtureFugacityTP::getPureGibbs(), MixtureFugacityTP::getStandardChemPotentials(), MixtureFugacityTP::getStandardVolumes(), and MixtureFugacityTP::z().

◆ _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 834 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::m_cp0_R, MixtureFugacityTP::m_g0_RT, MixtureFugacityTP::m_h0_RT, Phase::m_kk, MixtureFugacityTP::m_s0_R, ThermoPhase::m_spthermo, MixtureFugacityTP::m_Tlast_ref, ThermoPhase::refPressure(), Phase::temperature(), and MultiSpeciesThermo::update().

◆ getEnthalpy_RT_ref()

void getEnthalpy_RT_ref ( doublereal * hrt ) const

virtual

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

Reimplemented from ThermoPhase.

Definition at line 164 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::_updateReferenceStateThermo(), and MixtureFugacityTP::m_h0_RT.

Referenced by MixtureFugacityTP::getEnthalpy_RT(), and RedlichKwongMFTP::getPartialMolarEnthalpies().

◆ getGibbs_RT_ref()

void getGibbs_RT_ref ( doublereal * grt ) const

virtual

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 170 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::_updateReferenceStateThermo(), and MixtureFugacityTP::m_g0_RT.

Referenced by RedlichKwongMFTP::setToEquilState().

◆ gibbs_RT_ref()

const vector_fp & 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 182 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::_updateReferenceStateThermo(), and MixtureFugacityTP::m_g0_RT.

Referenced by MixtureFugacityTP::getGibbs_ref().

◆ getGibbs_ref()

void getGibbs_ref ( doublereal * g ) const

virtual

Returns the vector of the Gibbs function of the reference state at the current temperature of the solution and the reference pressure for the species.

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 176 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::gibbs_RT_ref(), ThermoPhase::RT(), and Cantera::scale().

Referenced by RedlichKwongMFTP::getChemPotentials().

◆ getEntropy_R_ref()

void getEntropy_R_ref ( doublereal * er ) const

virtual

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 188 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::_updateReferenceStateThermo(), and MixtureFugacityTP::m_s0_R.

Referenced by RedlichKwongMFTP::getPartialMolarEntropies().

◆ getCp_R_ref()

void getCp_R_ref ( doublereal * cprt ) const

virtual

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 194 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::_updateReferenceStateThermo(), and MixtureFugacityTP::m_cp0_R.

◆ getStandardVolumes_ref()

void getStandardVolumes_ref ( doublereal * vol ) const

virtual

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

units = m^3 / kmol

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 200 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::_updateReferenceStateThermo(), Phase::m_kk, ThermoPhase::refPressure(), and ThermoPhase::RT().

◆ addSpecies()

bool addSpecies ( shared_ptr< Species > spec )

virtual

The following methods are used in the process of constructing the phase and setting its parameters from a specification in an input file. They are not normally used in application programs. To see how they are used, see importPhase().

Reimplemented from ThermoPhase.

Reimplemented in RedlichKwongMFTP.

Definition at line 241 of file MixtureFugacityTP.cpp.

References ThermoPhase::addSpecies(), MixtureFugacityTP::m_cp0_R, MixtureFugacityTP::m_g0_RT, MixtureFugacityTP::m_h0_RT, Phase::m_kk, MixtureFugacityTP::m_s0_R, and MixtureFugacityTP::moleFractions_.

Referenced by RedlichKwongMFTP::addSpecies().

◆ setStateFromXML()

void setStateFromXML ( const XML_Node & state )

virtual

Set the initial state of the phase to the conditions specified in the state XML element.

This method sets the temperature, pressure, and mole fraction vector to a set default value.

Parameters

state AN XML_Node object corresponding to the "state" entry for this phase in the input file.

Reimplemented from ThermoPhase.

Definition at line 208 of file MixtureFugacityTP.cpp.

References Phase::density(), Cantera::getChildValue(), Cantera::getFloat(), XML_Node::hasChild(), Phase::setMassFractionsByName(), Phase::setMoleFractionsByName(), MixtureFugacityTP::setState_TP(), and Phase::temperature().

◆ z()

doublereal z ( ) const

protected

Calculate the value of z.

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

returns the value of z

Definition at line 378 of file MixtureFugacityTP.cpp.

References Phase::density(), Phase::meanMolecularWeight(), MixtureFugacityTP::pressure(), and ThermoPhase::RT().

Referenced by RedlichKwongMFTP::hresid(), and RedlichKwongMFTP::sresid().

◆ sresid()

doublereal sresid ( ) const

protectedvirtual

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

Reimplemented in RedlichKwongMFTP.

Definition at line 383 of file MixtureFugacityTP.cpp.

◆ hresid()

doublereal hresid ( ) const

protectedvirtual

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

Reimplemented in RedlichKwongMFTP.

Definition at line 388 of file MixtureFugacityTP.cpp.

◆ psatEst()

doublereal psatEst ( doublereal 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 393 of file MixtureFugacityTP.cpp.

References ThermoPhase::critPressure(), and ThermoPhase::critTemperature().

Referenced by MixtureFugacityTP::calculatePsat(), and RedlichKwongMFTP::liquidVolEst().

◆ liquidVolEst()

doublereal liquidVolEst	(	doublereal	TKelvin,
		doublereal &	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 RedlichKwongMFTP.

Definition at line 404 of file MixtureFugacityTP.cpp.

Referenced by MixtureFugacityTP::calculatePsat().

◆ densityCalc()

doublereal densityCalc	(	doublereal	TKelvin,
		doublereal	pressure,
		int	phaseRequested,
		doublereal	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.

-> why is this not const?

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 RedlichKwongMFTP.

Definition at line 409 of file MixtureFugacityTP.cpp.

References ThermoPhase::critTemperature(), Cantera::GasConstant, and Phase::meanMolecularWeight().

Referenced by MixtureFugacityTP::calculatePsat(), and MixtureFugacityTP::corr0().

◆ corr0()

int corr0	(	doublereal	TKelvin,
		doublereal	pres,
		doublereal &	densLiq,
		doublereal &	densGas,
		doublereal &	liqGRT,
		doublereal &	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 549 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::densityCalc().

◆ 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 578 of file MixtureFugacityTP.cpp.

References ThermoPhase::critDensity(), ThermoPhase::critTemperature(), MixtureFugacityTP::iState_, and Phase::temperature().

◆ densSpinodalLiquid()

doublereal 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 RedlichKwongMFTP.

Definition at line 619 of file MixtureFugacityTP.cpp.

◆ densSpinodalGas()

doublereal 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 RedlichKwongMFTP.

Definition at line 624 of file MixtureFugacityTP.cpp.

◆ calculatePsat()

doublereal calculatePsat	(	doublereal	TKelvin,
		doublereal &	molarVolGas,
		doublereal &	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 636 of file MixtureFugacityTP.cpp.

References ThermoPhase::critTemperature(), Phase::density(), MixtureFugacityTP::densityCalc(), Cantera::GasConstant, MixtureFugacityTP::liquidVolEst(), Phase::meanMolecularWeight(), MixtureFugacityTP::psatEst(), MixtureFugacityTP::setTemperature(), and Phase::temperature().

Referenced by MixtureFugacityTP::satPressure().

◆ satPressure()

doublereal satPressure ( doublereal TKelvin )

virtual

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 629 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::calculatePsat().

◆ pressureCalc()

doublereal pressureCalc	(	doublereal	TKelvin,
		doublereal	molarVol
	)		const

protectedvirtual

Calculate the pressure given the temperature and the molar volume.

Parameters

TKelvin	temperature in kelvin
molarVol	molar volume ( m3/kmol)

Returns: the pressure.

Reimplemented in RedlichKwongMFTP.

Definition at line 824 of file MixtureFugacityTP.cpp.

◆ dpdVCalc()

doublereal dpdVCalc	(	doublereal	TKelvin,
		doublereal	molarVol,
		doublereal &	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 RedlichKwongMFTP.

Definition at line 829 of file MixtureFugacityTP.cpp.

◆ invalidateCache()

void invalidateCache ( )

protectedvirtual

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

Reimplemented from ThermoPhase.

Definition at line 855 of file MixtureFugacityTP.cpp.

References ThermoPhase::invalidateCache(), and MixtureFugacityTP::m_Tlast_ref.

Member Data Documentation

◆ m_Pcurrent

doublereal m_Pcurrent

protected

Current value of the pressure.

Because the pressure is now a calculation, we store the result of the calculation whenever it is recalculated.

units = Pascals

Definition at line 564 of file MixtureFugacityTP.h.

Referenced by RedlichKwongMFTP::getPartialMolarVolumes(), MixtureFugacityTP::pressure(), and MixtureFugacityTP::setState_TP().

◆ moleFractions_

vector_fp 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 570 of file MixtureFugacityTP.h.

◆ iState_

int iState_

protected

Current state of the fluid.

There are three possible states of the fluid:

FLUID_GAS
FLUID_LIQUID
FLUID_SUPERCRIT

Definition at line 579 of file MixtureFugacityTP.h.

Referenced by MixtureFugacityTP::phaseState(), and MixtureFugacityTP::reportSolnBranchActual().

◆ forcedState_

int forcedState_

protected

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

Definition at line 582 of file MixtureFugacityTP.h.

Referenced by MixtureFugacityTP::forcedSolutionBranch(), MixtureFugacityTP::setForcedSolutionBranch(), and MixtureFugacityTP::setState_TP().

◆ m_Tlast_ref

doublereal m_Tlast_ref

mutableprotected

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

Definition at line 586 of file MixtureFugacityTP.h.

Referenced by MixtureFugacityTP::_updateReferenceStateThermo(), and MixtureFugacityTP::invalidateCache().

◆ m_h0_RT

vector_fp m_h0_RT

mutableprotected

Temporary storage for dimensionless reference state enthalpies.

Definition at line 589 of file MixtureFugacityTP.h.

Referenced by MixtureFugacityTP::_updateReferenceStateThermo(), MixtureFugacityTP::addSpecies(), RedlichKwongMFTP::enthalpy_mole(), MixtureFugacityTP::getEnthalpy_RT_ref(), and MixtureFugacityTP::getIntEnergy_RT().

◆ m_cp0_R

vector_fp m_cp0_R

mutableprotected

Temporary storage for dimensionless reference state heat capacities.

Definition at line 592 of file MixtureFugacityTP.h.

Referenced by MixtureFugacityTP::_updateReferenceStateThermo(), MixtureFugacityTP::addSpecies(), RedlichKwongMFTP::cp_mole(), RedlichKwongMFTP::cv_mole(), MixtureFugacityTP::getCp_R(), and MixtureFugacityTP::getCp_R_ref().

◆ m_g0_RT

vector_fp m_g0_RT

mutableprotected

Temporary storage for dimensionless reference state Gibbs energies.

Definition at line 595 of file MixtureFugacityTP.h.

Referenced by MixtureFugacityTP::_updateReferenceStateThermo(), MixtureFugacityTP::addSpecies(), MixtureFugacityTP::getGibbs_RT(), MixtureFugacityTP::getGibbs_RT_ref(), MixtureFugacityTP::getPureGibbs(), MixtureFugacityTP::getStandardChemPotentials(), and MixtureFugacityTP::gibbs_RT_ref().

◆ m_s0_R

vector_fp m_s0_R

mutableprotected

Temporary storage for dimensionless reference state entropies.

Definition at line 598 of file MixtureFugacityTP.h.

Referenced by MixtureFugacityTP::_updateReferenceStateThermo(), MixtureFugacityTP::addSpecies(), RedlichKwongMFTP::entropy_mole(), MixtureFugacityTP::getEntropy_R(), and MixtureFugacityTP::getEntropy_R_ref().

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

Public Member Functions

Protected Member Functions

Protected Attributes

Thermodynamic Values for the Species Reference States

Special Functions for fugacity classes

Detailed Description

Constructor & Destructor Documentation

◆ MixtureFugacityTP()

Member Function Documentation

◆ duplMyselfAsThermoPhase()

◆ type()

◆ standardStateConvention()

◆ setForcedSolutionBranch()

◆ forcedSolutionBranch()

◆ reportSolnBranchActual()

◆ getdlnActCoeffdlnN_diag()

◆ getChemPotentials_RT()

◆ getStandardChemPotentials()

◆ getEnthalpy_RT()

◆ getEntropy_R()

◆ getGibbs_RT()

◆ getPureGibbs()

◆ getIntEnergy_RT()

◆ getCp_R()

◆ getStandardVolumes()

◆ setTemperature()

◆ setPressure()

◆ calcDensity()

◆ setState_TP()

◆ setState_TPX()

◆ compositionChanged()

◆ pressure()

◆ _updateReferenceStateThermo()

◆ getEnthalpy_RT_ref()

◆ getGibbs_RT_ref()

◆ gibbs_RT_ref()

◆ getGibbs_ref()

◆ getEntropy_R_ref()

◆ getCp_R_ref()

◆ getStandardVolumes_ref()

◆ addSpecies()

◆ setStateFromXML()

◆ z()

◆ sresid()

◆ hresid()

◆ psatEst()

◆ liquidVolEst()

◆ densityCalc()

◆ corr0()

◆ phaseState()

◆ densSpinodalLiquid()

◆ densSpinodalGas()

◆ calculatePsat()

◆ satPressure()

◆ pressureCalc()

◆ dpdVCalc()

◆ invalidateCache()

Member Data Documentation

◆ m_Pcurrent

◆ moleFractions_

◆ iState_

◆ forcedState_

◆ m_Tlast_ref

◆ m_h0_RT

◆ m_cp0_R

◆ m_g0_RT

◆ m_s0_R