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 and pressure at the same time. More...

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

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

virtual void	setMassFractions (const doublereal *const y)
	Set the mass fractions to the specified values, and then normalize them so that they sum to 1.0. More...

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

virtual void	setMoleFractions (const doublereal *const x)
	Set the mole fractions to the specified values, and then normalize them so that they sum to 1.0. More...

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

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

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

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

	MixtureFugacityTP (const MixtureFugacityTP &b)
	Copy Constructor. More...

MixtureFugacityTP &	operator= (const MixtureFugacityTP &b)
	Assignment operator. More...

virtual ThermoPhase *	duplMyselfAsThermoPhase () const
	Duplication routine. More...

Utilities
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 concentration-like derivatives of the log activity coefficients. More...

Partial Molar Properties of the Solution
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. 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...

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...

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

virtual	~ThermoPhase ()
	Destructor. Deletes the species thermo manager. More...

	ThermoPhase (const ThermoPhase &right)
	Copy Constructor for the ThermoPhase object. More...

ThermoPhase &	operator= (const ThermoPhase &right)
	Assignment operator. 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 int k) const
	Report the 298 K Heat of Formation of the standard state of one species (J kmol-1) 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	cv_vib (int, double) const

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	getUnitsStandardConc (double *uA, int k=0, int sizeUA=6) const
	Returns the units of the standard and generalized concentrations. 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	getdPartialMolarVolumes_dT (doublereal *d_vbar_dT) const
	Return an array of derivatives of partial molar volumes wrt temperature for the species in the mixture. More...

virtual void	getdPartialMolarVolumes_dP (doublereal *d_vbar_dP) const
	Return an array of derivatives of partial molar volumes wrt pressure for the species in the mixture. More...

virtual void	getdStandardVolumes_dT (doublereal *d_vol_dT) const
	Get the derivative of the molar volumes of the species standard states wrt temperature at the current T and P of the solution. More...

virtual void	getdStandardVolumes_dP (doublereal *d_vol_dP) const
	Get the derivative molar volumes of the species standard states wrt pressure at the current T and P of the solution. More...

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

virtual void	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. More...

doublereal	intEnergy_mass () const
	Specific internal energy. More...

doublereal	entropy_mass () const
	Specific entropy. More...

doublereal	gibbs_mass () const
	Specific Gibbs function. More...

doublereal	cp_mass () const
	Specific heat at constant pressure. More...

doublereal	cv_mass () const
	Specific heat at constant volume. 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 (doublereal h, doublereal p, doublereal tol=1.e-4)
	Set the internally stored specific enthalpy (J/kg) and pressure (Pa) of the phase. More...

virtual void	setState_UV (doublereal u, doublereal v, doublereal tol=1.e-4)
	Set the specific internal energy (J/kg) and specific volume (m^3/kg). More...

virtual void	setState_SP (doublereal s, doublereal p, doublereal tol=1.e-4)
	Set the specific entropy (J/kg/K) and pressure (Pa). More...

virtual void	setState_SV (doublereal s, doublereal v, doublereal tol=1.e-4)
	Set the specific entropy (J/kg/K) and specific volume (m^3/kg). 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 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 bool	addSpecies (shared_ptr< Species > spec)
	Add a Species to this Phase. 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 (SpeciesThermo *spthermo)
	Install a species thermodynamic property manager. More...

virtual SpeciesThermo &	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	installSlavePhases (Cantera::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...

virtual	~Phase ()
	Destructor. More...

	Phase (const Phase &right)
	Copy Constructor. More...

Phase &	operator= (const Phase &right)
	Assignment operator. More...

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 Write to vector 'state' the current internal state. 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 Throws an exception if m is greater than nElements()-1. More...

void	checkElementArraySize (size_t mm) const
	Check that an array size is at least nElements() Throws an exception if mm is less than 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 Throws an exception if k is greater than nSpecies()-1. More...

void	checkSpeciesArraySize (size_t kk) const
	Check that an array size is at least nSpecies() Throws an exception if kk is less than 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...

void	getMoleFractionsByName (compositionMap &x) const
	Get the mole fractions by name. 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...

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...

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...

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 Note the density of a phase is an independent variable. 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	mean_Y (const doublereal *const Q) const
	Evaluate the mass-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...

doublereal	sum_xlogQ (doublereal *const Q) const
	Evaluate \( \sum_k X_k \log Q_k \). More...

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

void	addElement (const XML_Node &e)
	Add an element from an XML specification. More...

void	addUniqueElement (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, checking for uniqueness The uniqueness is checked by comparing the string symbol. More...

void	addUniqueElement (const XML_Node &e)
	Add an element, checking for uniqueness The uniqueness is checked by comparing the string symbol. More...

void	addElementsFromXML (const XML_Node &phase)
	Add all elements referenced in an XML_Node tree. More...

void	freezeElements ()
	Prohibit addition of more elements, and prepare to add species. More...

bool	elementsFrozen ()
	True if freezeElements has been called. More...

size_t	addUniqueElementAfterFreeze (const std::string &symbol, doublereal weight, int atomicNumber, doublereal entropy298=ENTROPY298_UNKNOWN, int elem_type=CT_ELEM_TYPE_ABSPOS)
	Add an element after elements have been frozen, checking for uniqueness The uniqueness is checked by comparing the string symbol. More...

void	addSpecies (const std::string &name, const doublereal *comp, doublereal charge=0.0, doublereal size=1.0)

void	addUniqueSpecies (const std::string &name, const doublereal *comp, doublereal charge=0.0, doublereal size=1.0)
	Add a species to the phase, checking for uniqueness of the name This routine checks for uniqueness of the string name. 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...

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...

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 pressures. More...

std::vector< doublereal >	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...

doublereal	m_logc0
	Temporary storage for log of p/rt. 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...

spinodalFunc *	fdpdv_

Protected Attributes inherited from ThermoPhase
SpeciesThermo *	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. More...

vector_fp	m_lambdaRRT
	Vector of element potentials. 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...

std::vector< doublereal >	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 (MixtureFugacityTP)
virtual void	getEnthalpy_RT_ref (doublereal *hrt) const
	Returns the vector of nondimensional enthalpies of the reference state at the current temperature of the solution and the reference pressure for the species. More...

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

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

virtual void	getEntropy_R_ref (doublereal *er) const

virtual void	getCp_R_ref (doublereal *cprt) const

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

Initialization Methods - For Internal use
virtual void	setStateFromXML (const XML_Node &state)
	Set the initial state of the phase to the conditions specified in the state XML element. More...

virtual void	initThermo ()

virtual void	initThermoXML (XML_Node &phaseNode, const std::string &id)
	Initialize a ThermoPhase object, potentially reading activity coefficient information from an XML database. More...

void	initLengths ()

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 ()

Additional Inherited Members
Public Attributes inherited from Phase
enum CT_RealNumber_Range_Behavior	realNumberRangeBehavior_
	Overflow behavior of real number calculations involving this thermo object. More...

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.

To support the above functionality, pressure and temperature variables, m_Plast_ss and m_Tlast_ss, are kept which store the last pressure and temperature used in the evaluation of standard state properties.

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 69 of file MixtureFugacityTP.h.

Constructor & Destructor Documentation

MixtureFugacityTP ( )

Constructor.

Definition at line 23 of file MixtureFugacityTP.cpp.

Referenced by MixtureFugacityTP::duplMyselfAsThermoPhase().

MixtureFugacityTP ( const MixtureFugacityTP & b )

Copy Constructor.

Parameters

b	Object to be copied

Definition at line 32 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::operator=().

Member Function Documentation

MixtureFugacityTP & operator= ( const MixtureFugacityTP & b )

Assignment operator.

Parameters

b	Object to be copied

Definition at line 43 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::forcedState_, MixtureFugacityTP::iState_, MixtureFugacityTP::m_cp0_R, MixtureFugacityTP::m_g0_RT, MixtureFugacityTP::m_h0_RT, MixtureFugacityTP::m_logc0, MixtureFugacityTP::m_Pcurrent, MixtureFugacityTP::m_s0_R, MixtureFugacityTP::m_Tlast_ref, MixtureFugacityTP::moleFractions_, and ThermoPhase::operator=().

Referenced by MixtureFugacityTP::MixtureFugacityTP(), and RedlichKwongMFTP::operator=().

ThermoPhase * duplMyselfAsThermoPhase ( ) const

virtual

Duplication routine.

Returns: Returns a duplication

Reimplemented from ThermoPhase.

Reimplemented in RedlichKwongMFTP.

Definition at line 68 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::MixtureFugacityTP().

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

Reimplemented from ThermoPhase.

Definition at line 73 of file MixtureFugacityTP.cpp.

References Cantera::cSS_CONVENTION_TEMPERATURE.

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 78 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::forcedState_.

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 83 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::forcedState_.

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 88 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::iState_.

virtual void getdlnActCoeffdlnN_diag ( doublereal * dlnActCoeffdlnN_diag ) const

inlinevirtual

Get the array of log concentration-like 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 concentration-like 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 154 of file MixtureFugacityTP.h.

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 97 of file MixtureFugacityTP.cpp.

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

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 110 of file MixtureFugacityTP.cpp.

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

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 121 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::getEnthalpy_RT_ref().

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 132 of file MixtureFugacityTP.cpp.

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

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 142 of file MixtureFugacityTP.cpp.

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

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 152 of file MixtureFugacityTP.cpp.

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

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 162 of file MixtureFugacityTP.cpp.

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

Referenced by RedlichKwongMFTP::getPartialMolarIntEnergies().

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 171 of file MixtureFugacityTP.cpp.

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

Referenced by RedlichKwongMFTP::getPartialMolarCp().

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 177 of file MixtureFugacityTP.cpp.

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

Referenced by RedlichKwongMFTP::standardConcentration().

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 285 of file MixtureFugacityTP.cpp.

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

Referenced by MixtureFugacityTP::calculatePsat().

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 291 of file MixtureFugacityTP.cpp.

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

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 333 of file MixtureFugacityTP.cpp.

void setState_TP	(	doublereal	T,
		doublereal	pres
	)

virtual

Set the temperature and pressure at the same time.

Note this function triggers a reevaluation of the standard state quantities.

Parameters

T	temperature (kelvin)
pres	pressure (pascal)

Reimplemented from ThermoPhase.

Definition at line 339 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::_updateReferenceStateThermo(), DATA_PTR, Phase::density(), MixtureFugacityTP::densityCalc(), MixtureFugacityTP::forcedState_, Phase::getMoleFractions(), MixtureFugacityTP::iState_, MixtureFugacityTP::m_Pcurrent, MixtureFugacityTP::moleFractions_, MixtureFugacityTP::phaseState(), Phase::setDensity(), and Phase::setTemperature().

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

void setState_TR	(	doublereal	T,
		doublereal	rho
	)

virtual

Set the internally stored temperature (K) and density (kg/m^3)

Parameters

T	Temperature in kelvin
rho	Density (kg/m^3)

Definition at line 421 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::_updateReferenceStateThermo(), DATA_PTR, Phase::getMoleFractions(), MixtureFugacityTP::iState_, MixtureFugacityTP::m_Pcurrent, Phase::molarVolume(), MixtureFugacityTP::moleFractions_, MixtureFugacityTP::phaseState(), MixtureFugacityTP::pressureCalc(), Phase::setDensity(), and Phase::setTemperature().

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

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 435 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::setState_TP().

void setMassFractions ( const doublereal *const y )

virtual

Set the mass fractions to the specified values, and then normalize them so that they sum to 1.0.

Parameters

y	Array of unnormalized mass fraction values (input). Must have a length greater than or equal to the number of species.

Reimplemented from Phase.

Reimplemented in RedlichKwongMFTP.

Definition at line 296 of file MixtureFugacityTP.cpp.

References DATA_PTR, Phase::getMoleFractions(), MixtureFugacityTP::moleFractions_, and Phase::setMassFractions().

Referenced by RedlichKwongMFTP::setMassFractions().

void setMassFractions_NoNorm ( const doublereal *const y )

virtual

Set the mass fractions to the specified values without normalizing.

This is useful when the normalization condition is being handled by some other means, for example by a constraint equation as part of a larger set of equations.

Parameters

y	Input vector of mass fractions. Length is m_kk.

Reimplemented from Phase.

Reimplemented in RedlichKwongMFTP.

Definition at line 302 of file MixtureFugacityTP.cpp.

References DATA_PTR, Phase::getMoleFractions(), MixtureFugacityTP::moleFractions_, and Phase::setMassFractions_NoNorm().

Referenced by RedlichKwongMFTP::setMassFractions_NoNorm().

void setMoleFractions ( const doublereal *const x )

virtual

Set the mole fractions to the specified values, and then normalize them so that they sum to 1.0.

Parameters

x	Array of unnormalized mole fraction values (input). Must have a length greater than or equal to the number of species.

Reimplemented from Phase.

Reimplemented in RedlichKwongMFTP.

Definition at line 308 of file MixtureFugacityTP.cpp.

References DATA_PTR, Phase::getMoleFractions(), MixtureFugacityTP::moleFractions_, and Phase::setMoleFractions().

Referenced by RedlichKwongMFTP::setMoleFractions(), and RedlichKwongMFTP::setMoleFractions_NoNorm().

void setMoleFractions_NoNorm ( const doublereal *const x )

virtual

Set the mole fractions to the specified values without normalizing.

This is useful when the normalization condition is being handled by some other means, for example by a constraint equation as part of a larger set of equations.

Parameters

x	Input vector of mole fractions. Length is m_kk.

Reimplemented from Phase.

Reimplemented in RedlichKwongMFTP.

Definition at line 314 of file MixtureFugacityTP.cpp.

References DATA_PTR, Phase::getMoleFractions(), MixtureFugacityTP::moleFractions_, and Phase::setMoleFractions_NoNorm().

void setConcentrations ( const doublereal *const c )

virtual

Set the concentrations to the specified values within the phase.

Parameters

c	The input vector to this routine is in dimensional units. For volumetric phases c[k] is the concentration of the kth species in kmol/m3. For surface phases, c[k] is the concentration in kmol/m2. The length of the vector is the number of species in the phase.

Reimplemented from Phase.

Reimplemented in RedlichKwongMFTP.

Definition at line 320 of file MixtureFugacityTP.cpp.

References DATA_PTR, Phase::getMoleFractions(), MixtureFugacityTP::moleFractions_, and Phase::setConcentrations().

Referenced by RedlichKwongMFTP::setConcentrations().

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: return the pressure in pascals.

Reimplemented from ThermoPhase.

Reimplemented in RedlichKwongMFTP.

Definition at line 421 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().

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 976 of file MixtureFugacityTP.cpp.

References Cantera::GasConstant, MixtureFugacityTP::m_cp0_R, MixtureFugacityTP::m_g0_RT, MixtureFugacityTP::m_h0_RT, Phase::m_kk, MixtureFugacityTP::m_logc0, MixtureFugacityTP::m_s0_R, ThermoPhase::m_spthermo, MixtureFugacityTP::m_Tlast_ref, ThermoPhase::refPressure(), Phase::temperature(), and SpeciesThermo::update().

void getEnthalpy_RT_ref ( doublereal * hrt ) const

virtual

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

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().

Parameters

hrt	Output vector contains the nondimensional enthalpies of the reference state of the species length = m_kk, units = dimensionless.

Reimplemented from ThermoPhase.

Definition at line 191 of file MixtureFugacityTP.cpp.

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

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

void modifyOneHf298SS	(	const size_t	k,
		const doublereal	Hf298New
	)

virtual

Modify the value of the 298 K Heat of Formation of the standard state of one species in the phase (J kmol-1)

The 298K heat of formation is defined as the enthalpy change to create the standard state of the species from its constituent elements in their standard states at 298 K and 1 bar.

Parameters

k	Index of the species
Hf298New	Specify the new value of the Heat of Formation at 298K and 1 bar. units = J/kmol.

Reimplemented from ThermoPhase.

Definition at line 126 of file MixtureFugacityTP.cpp.

References ThermoPhase::m_spthermo, MixtureFugacityTP::m_Tlast_ref, and SpeciesThermo::modifyOneHf298().

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

Reimplemented from ThermoPhase.

Definition at line 197 of file MixtureFugacityTP.cpp.

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

Referenced by RedlichKwongMFTP::setToEquilState().

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 209 of file MixtureFugacityTP.cpp.

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

Referenced by MixtureFugacityTP::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. units = J/kmol

Parameters

g	Output vector contain the Gibbs free energies of the reference state of the species length = m_kk, units = J/kmol.

Reimplemented from ThermoPhase.

Definition at line 203 of file MixtureFugacityTP.cpp.

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

Referenced by RedlichKwongMFTP::getChemPotentials().

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 the species.

Parameters

er	Output vector contain the nondimensional entropies of the species in their reference states length: m_kk, units: dimensionless.

Reimplemented from ThermoPhase.

Definition at line 215 of file MixtureFugacityTP.cpp.

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

Referenced by RedlichKwongMFTP::getPartialMolarEntropies().

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 the species.

Parameters

cprt	Output vector contains the nondimensional heat capacities of the species in their reference states length: m_kk, units: dimensionless.

Reimplemented from ThermoPhase.

Definition at line 221 of file MixtureFugacityTP.cpp.

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

void getStandardVolumes_ref ( doublereal * vol ) const

virtual

Get the molar volumes of the species reference states at the current T and reference pressure 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 227 of file MixtureFugacityTP.cpp.

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

void setStateFromXML ( const XML_Node & state )

virtual

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

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().

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 236 of file MixtureFugacityTP.cpp.

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

void initThermo ( )

virtual

Initialize the object

This method is provided to allow subclasses to perform any initialization required after all species have been added. For example, it might be used to resize internal work arrays that must have an entry for each species. The base class implementation does nothing, and subclasses that do not require initialization do not need to overload this method. When importing a CTML phase description, this method is called after calling installSpecies() for each species in the phase. It's called before calling initThermoXML() for the phase. Therefore, it's the correct place for initializing vectors which have lengths equal to the number of species.

Reimplemented from ThermoPhase.

Reimplemented in RedlichKwongMFTP.

Definition at line 269 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::initLengths(), and ThermoPhase::initThermo().

Referenced by RedlichKwongMFTP::initThermo().

void initThermoXML	(	XML_Node &	phaseNode,
		const std::string &	id
	)

virtual

Initialize a ThermoPhase object, potentially reading activity coefficient information from an XML database.

This routine initializes the lengths in the current object and then calls the parent routine. This method is provided to allow subclasses to perform any initialization required after all species have been added. For example, it might be used to resize internal work arrays that must have an entry for each species. The base class implementation does nothing, and subclasses that do not require initialization do not need to overload this method. When importing a CTML phase description, this method is called just prior to returning from function importPhase().

Parameters

phaseNode	This object must be the phase node of a complete XML tree description of the phase, including all of the species data. In other words while "phase" must point to an XML phase object, it must have sibling nodes "speciesData" that describe the species in the phase.
id	ID of the phase. If nonnull, a check is done to see if phaseNode is pointing to the phase with the correct id.

Reimplemented from ThermoPhase.

Reimplemented in RedlichKwongMFTP.

Definition at line 441 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::initLengths(), and ThermoPhase::initThermoXML().

Referenced by RedlichKwongMFTP::initThermoXML().

void initLengths ( )

private

Initialize the internal lengths in this object.

Definition at line 275 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::m_cp0_R, MixtureFugacityTP::m_g0_RT, MixtureFugacityTP::m_h0_RT, Phase::m_kk, MixtureFugacityTP::m_s0_R, and MixtureFugacityTP::moleFractions_.

Referenced by MixtureFugacityTP::initThermo(), and MixtureFugacityTP::initThermoXML().

doublereal z ( ) const

protected

Calculate the value of z.

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

returns the value of z

Definition at line 447 of file MixtureFugacityTP.cpp.

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

Referenced by RedlichKwongMFTP::hresid(), and RedlichKwongMFTP::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 452 of file MixtureFugacityTP.cpp.

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 457 of file MixtureFugacityTP.cpp.

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: returns the estimated saturation pressure at the given temperature

Definition at line 462 of file MixtureFugacityTP.cpp.

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

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

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

Reimplemented in RedlichKwongMFTP.

Definition at line 473 of file MixtureFugacityTP.cpp.

Referenced by MixtureFugacityTP::calculatePsat(), MixtureFugacityTP::densityCalc(), and MixtureFugacityTP::phaseState().

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:

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 478 of file MixtureFugacityTP.cpp.

References ThermoPhase::critDensity(), ThermoPhase::critTemperature(), MixtureFugacityTP::dpdVCalc(), Cantera::GasConstant, MixtureFugacityTP::liquidVolEst(), and Phase::meanMolecularWeight().

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

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 674 of file MixtureFugacityTP.cpp.

References ThermoPhase::_RT(), MixtureFugacityTP::densityCalc(), Cantera::fp2str(), ThermoPhase::gibbs_mole(), and MixtureFugacityTP::setState_TR().

Referenced by MixtureFugacityTP::calculatePsat().

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 704 of file MixtureFugacityTP.cpp.

References ThermoPhase::critDensity(), ThermoPhase::critTemperature(), Phase::density(), MixtureFugacityTP::dpdVCalc(), FLUID_UNSTABLE, Cantera::GasConstant, MixtureFugacityTP::iState_, MixtureFugacityTP::liquidVolEst(), Phase::meanMolecularWeight(), MixtureFugacityTP::psatEst(), and Phase::temperature().

Referenced by MixtureFugacityTP::setState_TP(), and MixtureFugacityTP::setState_TR().

doublereal densSpinodalLiquid ( ) const

virtual

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

Returns: returns the density with units of kg m-3

Reimplemented in RedlichKwongMFTP.

Definition at line 746 of file MixtureFugacityTP.cpp.

doublereal densSpinodalGas ( ) const

virtual

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

Returns: returns the density with units of kg m-3

Reimplemented in RedlichKwongMFTP.

Definition at line 751 of file MixtureFugacityTP.cpp.

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: Returns the saturation pressure at the given temperature

Definition at line 763 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::corr0(), ThermoPhase::critPressure(), ThermoPhase::critTemperature(), Phase::density(), MixtureFugacityTP::densityCalc(), Cantera::GasConstant, MixtureFugacityTP::liquidVolEst(), Phase::meanMolecularWeight(), MixtureFugacityTP::psatEst(), MixtureFugacityTP::setState_TP(), MixtureFugacityTP::setState_TR(), MixtureFugacityTP::setTemperature(), and Phase::temperature().

Referenced by MixtureFugacityTP::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 756 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::calculatePsat().

doublereal pressureCalc	(	doublereal	TKelvin,
		doublereal	molarVol
	)		const

protectedvirtual

Calculate the pressure given the temperature and the molar volume.

Calculate the pressure given the temperature and the molar volume

Parameters

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

Returns: Returns the pressure.

Reimplemented in RedlichKwongMFTP.

Definition at line 966 of file MixtureFugacityTP.cpp.

Referenced by MixtureFugacityTP::setState_TR().

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: Returns the derivative of the pressure wrt the molar volume

Reimplemented in RedlichKwongMFTP.

Definition at line 971 of file MixtureFugacityTP.cpp.

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

Member Data Documentation

doublereal m_Pcurrent

protected

Current value of the pressures.

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

units = Pascals

Definition at line 801 of file MixtureFugacityTP.h.

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

std::vector<doublereal> 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 807 of file MixtureFugacityTP.h.

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 816 of file MixtureFugacityTP.h.

Referenced by MixtureFugacityTP::operator=(), MixtureFugacityTP::phaseState(), MixtureFugacityTP::reportSolnBranchActual(), MixtureFugacityTP::setState_TP(), and MixtureFugacityTP::setState_TR().

int forcedState_

protected

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

Definition at line 819 of file MixtureFugacityTP.h.

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

doublereal m_Tlast_ref

mutableprotected

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

Definition at line 822 of file MixtureFugacityTP.h.

Referenced by MixtureFugacityTP::_updateReferenceStateThermo(), MixtureFugacityTP::modifyOneHf298SS(), and MixtureFugacityTP::operator=().

doublereal m_logc0

mutableprotected

Temporary storage for log of p/rt.

Definition at line 825 of file MixtureFugacityTP.h.

Referenced by MixtureFugacityTP::_updateReferenceStateThermo(), and MixtureFugacityTP::operator=().

vector_fp m_h0_RT

mutableprotected

Temporary storage for dimensionless reference state enthalpies.

Definition at line 828 of file MixtureFugacityTP.h.

Referenced by MixtureFugacityTP::_updateReferenceStateThermo(), RedlichKwongMFTP::enthalpy_mole(), MixtureFugacityTP::getEnthalpy_RT_ref(), MixtureFugacityTP::getIntEnergy_RT(), MixtureFugacityTP::initLengths(), and MixtureFugacityTP::operator=().

vector_fp m_cp0_R

mutableprotected

Temporary storage for dimensionless reference state heat capacities.

Definition at line 831 of file MixtureFugacityTP.h.

Referenced by MixtureFugacityTP::_updateReferenceStateThermo(), RedlichKwongMFTP::cp_mole(), MixtureFugacityTP::getCp_R(), MixtureFugacityTP::getCp_R_ref(), MixtureFugacityTP::initLengths(), and MixtureFugacityTP::operator=().

vector_fp m_g0_RT

mutableprotected

Temporary storage for dimensionless reference state Gibbs energies.

Definition at line 834 of file MixtureFugacityTP.h.

Referenced by MixtureFugacityTP::_updateReferenceStateThermo(), MixtureFugacityTP::getGibbs_RT(), MixtureFugacityTP::getGibbs_RT_ref(), MixtureFugacityTP::getPureGibbs(), MixtureFugacityTP::getStandardChemPotentials(), MixtureFugacityTP::gibbs_RT_ref(), MixtureFugacityTP::initLengths(), and MixtureFugacityTP::operator=().

vector_fp m_s0_R

mutableprotected

Temporary storage for dimensionless reference state entropies.

Definition at line 837 of file MixtureFugacityTP.h.

Referenced by MixtureFugacityTP::_updateReferenceStateThermo(), RedlichKwongMFTP::entropy_mole(), MixtureFugacityTP::getEntropy_R(), MixtureFugacityTP::getEntropy_R_ref(), MixtureFugacityTP::initLengths(), and MixtureFugacityTP::operator=().

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 (MixtureFugacityTP)

Initialization Methods - For Internal use

Special Functions for fugacity classes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation