Base class for a phase with thermodynamic properties. More...

#include <ThermoPhase.h>

Inheritance diagram for ThermoPhase:

Collaboration diagram for ThermoPhase:

Public Member Functions
	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...

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

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

Information Methods
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 void	modifyOneHf298SS (const int 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 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...

Molar Thermodynamic Properties of the Solution
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

Mechanical Properties
virtual doublereal	pressure () const
	Return the thermodynamic pressure (Pa). More...

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

Electric Potential
The phase may be at some non-zero electrical potential. These methods set or get the value of the electric potential.
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...

Activities, Standard States, and Activity Concentrations
The activity \(a_k\) of a species in solution is related to the chemical potential by \[ \mu_k = \mu_k^0(T,P) + \hat R T \log a_k. \] The quantity \(\mu_k^0(T,P)\) is the standard chemical potential at unit activity, which depends on temperature and pressure, but not on composition. The activity is dimensionless.
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 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	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...

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...

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...

Properties of the Standard State of the Species in the Solution
virtual void	getStandardChemPotentials (doublereal *mu) const
	Get the array of chemical potentials at unit activity for the species at their standard states at the current T and P of the solution. 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 Entropy 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 in their standard states at the current T and P of the solution. More...

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

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

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

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

Thermodynamic Values for the Species Reference States
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...

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	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	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...

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

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

Specific Properties
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...

Chemical Equilibrium
Chemical equilibrium.
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...

Critical State Properties.
These methods are only implemented by some subclasses, and may be moved out of ThermoPhase at a later date.
virtual doublereal	critTemperature () const
	Critical temperature (K). More...

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

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

Saturation Properties.
These methods are only implemented by subclasses that implement full liquid-vapor equations of state. They may be moved out of ThermoPhase at a later date.
virtual doublereal	satTemperature (doublereal p) const
	Return the saturation temperature given the pressure. More...

virtual doublereal	satPressure (doublereal t)
	Return the saturation pressure given the temperature. 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...

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

Derivatives of Thermodynamic Variables needed for Applications
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_diag (doublereal *dlnActCoeffdlnN_diag) const
	Get the array of log species mole number derivatives of the log activity coefficients. 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)

Printing
virtual std::string	report (bool show_thermo=true) 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 ()
	Returns a reference to the XML_Node stored for the 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 void	freezeSpecies ()
	Call when finished adding species. More...

bool	speciesFrozen ()
	True if freezeSpecies has been called. More...

virtual bool	ready () const

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 (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 (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, 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, 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...

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...

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 There is no restriction on the sum of the mole fraction vector. 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...

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...

virtual void	setTemperature (const doublereal temp)
	Set the internally stored temperature of the phase (K). More...

doublereal	mean_X (const doublereal *const 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...

void	addElement (const std::string &symbol, doublereal weight=-12345.0)
	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...

Protected Member Functions
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	init (const vector_fp &mw)

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

Protected Attributes
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...

Protected Attributes inherited from Phase
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...

Private Member Functions
doublereal	err (const std::string &msg) const
	Error function that gets called for unhandled cases. More...

Setting the State
These methods set all or part of the thermodynamic state.
virtual void	setState_TPX (doublereal t, doublereal p, const doublereal *x)
	Set the temperature (K), pressure (Pa), and mole fractions. More...

virtual void	setState_TPX (doublereal t, doublereal p, 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, 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_TP (doublereal t, doublereal p)
	Set the temperature (K) and pressure (Pa) 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	setState_HPorUV (doublereal h, doublereal p, doublereal tol=1.e-4, bool doUV=false)
	Carry out work in HP and UV calculations. More...

void	setState_SPorSV (doublereal s, doublereal p, doublereal tol=1.e-4, bool doSV=false)
	Carry out work in SP and SV calculations. More...

void	setState_conditional_TP (doublereal t, doublereal p, bool set_p)
	Helper function used by setState_HPorUV and setState_SPorSV. More...

Detailed Description

Base class for a phase with thermodynamic properties.

Class ThermoPhase is the base class for the family of classes that represent phases of matter of any type. It defines a common public interface, and implements a few methods. Most of the methods, however, are declared virtual and are meant to be overloaded in derived classes. The standard way used throughout Cantera to compute properties of phases of matter is through pointers of type ThermoPhase* that point to objects of subclasses of ThermoPhase.

Class ThermoPhase extends class Phase by adding methods to compute thermodynamic properties in addition to the ones (temperature, density, composition) that class Phase provides. The distinction is that the methods declared in ThermoPhase require knowing the particular equation of state of the phase of interest, while those of class Phase do not, since they only involve data values stored within the object.

Instances of subclasses of ThermoPhase should be created using the factory class ThermoFactory, not by calling the constructor directly. This allows new classes to be used with the various Cantera language interfaces.

To implement a new equation of state, derive a class from ThermoPhase and overload the virtual methods in ThermoPhase. Methods that are not needed can be left unimplemented, which will cause an exception to be thrown if it is called.

Relationship with the kinetics operator:

Describe activity coefficients.

Describe K_a, K_p, and K_c, These are three different equilibrium constants.

K_a is the calculation of the equilibrium constant from the standard state Gibbs free energy values. It is by definition dimensionless.

K_p is the calculation of the equilibrium constant from the reference state gibbs free energy values. It is by definition dimensionless. The pressure dependence is handled entirely on the rhs of the equilibrium expression.

K_c is the equilibrium constant calculated from the activity concentrations. The dimensions depend on the number of products and reactants.

The kinetics manager requires the calculation of K_c for the calculation of the reverse rate constant

Definition at line 101 of file ThermoPhase.h.

Constructor & Destructor Documentation

ThermoPhase ( )

Constructor.

Note that ThermoPhase is meant to be used as a base class, so this constructor should not be called explicitly.

Definition at line 23 of file ThermoPhase.cpp.

Referenced by ThermoPhase::duplMyselfAsThermoPhase().

~ThermoPhase ( )

virtual

Destructor. Deletes the species thermo manager.

Definition at line 33 of file ThermoPhase.cpp.

References ThermoPhase::m_speciesData, and ThermoPhase::m_spthermo.

ThermoPhase ( const ThermoPhase & right )

Copy Constructor for the ThermoPhase object.

Parameters

right ThermoPhase to be copied

Definition at line 41 of file ThermoPhase.cpp.

References ThermoPhase::operator=().

Member Function Documentation

ThermoPhase & operator= ( const ThermoPhase & right )

Assignment operator.

This is NOT a virtual function.

Parameters

right Reference to ThermoPhase object to be copied into the current one.

Definition at line 57 of file ThermoPhase.cpp.

References ThermoPhase::m_chargeNeutralityNecessary, ThermoPhase::m_hasElementPotentials, Phase::m_kk, ThermoPhase::m_lambdaRRT, ThermoPhase::m_phi, ThermoPhase::m_speciesData, ThermoPhase::m_spthermo, and ThermoPhase::m_ssConvention.

Referenced by PureFluidPhase::operator=(), StoichSubstance::operator=(), VPStandardStateTP::operator=(), SingleSpeciesTP::operator=(), MixtureFugacityTP::operator=(), IdealSolidSolnPhase::operator=(), LatticeSolidPhase::operator=(), SurfPhase::operator=(), LatticePhase::operator=(), IdealGasPhase::operator=(), and ThermoPhase::ThermoPhase().

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.

Reimplemented in HMWSoln, DebyeHuckel, PhaseCombo_Interaction, IdealGasPhase, MargulesVPSSTP, MixedSolventElectrolyte, RedlichKisterVPSSTP, LatticePhase, MetalSHEelectrons, MolalityVPSSTP, FixedChemPotSSTP, StoichSubstanceSSTP, SurfPhase, WaterSSTP, IonsFromNeutralVPSSTP, MineralEQ3, IdealMolalSoln, LatticeSolidPhase, GibbsExcessVPSSTP, IdealSolidSolnPhase, MolarityIonicVPSSTP, MixtureFugacityTP, RedlichKwongMFTP, PseudoBinaryVPSSTP, SingleSpeciesTP, VPStandardStateTP, IdealSolnGasVPSS, PureFluidPhase, StoichSubstance, ConstDensityThermo, EdgePhase, SemiconductorPhase, and MetalPhase.

Definition at line 101 of file ThermoPhase.cpp.

References ThermoPhase::ThermoPhase().

virtual int eosType ( ) const

inlinevirtual

Equation of state type flag.

The base class returns zero. Subclasses should define this to return a unique non-zero value. Constants defined for this purpose are listed in mix_defs.h.

Reimplemented in HMWSoln, DebyeHuckel, PhaseCombo_Interaction, IdealGasPhase, MargulesVPSSTP, MixedSolventElectrolyte, RedlichKisterVPSSTP, LatticePhase, MetalSHEelectrons, MolalityVPSSTP, FixedChemPotSSTP, IonsFromNeutralVPSSTP, StoichSubstanceSSTP, SurfPhase, WaterSSTP, IdealMolalSoln, MineralEQ3, GibbsExcessVPSSTP, LatticeSolidPhase, MolarityIonicVPSSTP, IdealSolidSolnPhase, MixtureFugacityTP, PseudoBinaryVPSSTP, RedlichKwongMFTP, SingleSpeciesTP, VPStandardStateTP, IdealSolnGasVPSS, StoichSubstance, PureFluidPhase, ConstDensityThermo, EdgePhase, SemiconductorPhase, and MetalPhase.

Definition at line 151 of file ThermoPhase.h.

Referenced by Kinetics::addPhase(), Kinetics::assignShallowPointers(), ThermoPhase::err(), Cantera::getStick(), IdealGasReactor::setThermoMgr(), IdealGasConstPressureReactor::setThermoMgr(), and VCSnonideal::vcs_Cantera_to_vprob().

virtual doublereal refPressure ( ) const

inlinevirtual

Returns the reference pressure in Pa.

This function is a wrapper that calls the species thermo refPressure function.

Reimplemented in LatticeSolidPhase.

Definition at line 159 of file ThermoPhase.h.

References ThermoPhase::m_spthermo, and SpeciesThermo::refPressure().

Referenced by MixtureFugacityTP::_updateReferenceStateThermo(), RedlichKwongMFTP::getChemPotentials(), RedlichKwongMFTP::getPartialMolarEntropies(), MixtureFugacityTP::getStandardVolumes_ref(), ChemEquil::initialize(), IdealSolidSolnPhase::initLengths(), StoichSubstance::initThermo(), StoichSubstanceSSTP::initThermo(), PureFluidPhase::initThermo(), LatticePhase::initThermo(), IdealGasPhase::initThermo(), and RedlichKwongMFTP::setToEquilState().

virtual doublereal minTemp ( size_t k = npos ) const

inlinevirtual

Minimum temperature for which the thermodynamic data for the species or phase are valid.

If no argument is supplied, the value returned will be the lowest temperature at which the data for all species are valid. Otherwise, the value will be only for species k. This function is a wrapper that calls the species thermo minTemp function.

Parameters

k	index of the species. Default is -1, which will return the max of the min value over all species.

Reimplemented in LatticeSolidPhase.

Definition at line 175 of file ThermoPhase.h.

References ThermoPhase::m_spthermo, and SpeciesThermo::minTemp().

Referenced by MultiPhase::addPhase(), ChemEquil::equilibrate(), ThermoPhase::setState_HPorUV(), ThermoPhase::setState_SPorSV(), TransportFactory::setupLiquidTransport(), TransportFactory::setupMM(), and TransportFactory::setupSolidTransport().

doublereal Hf298SS ( const int k ) const

inline

Report the 298 K Heat of Formation of the standard state of one species (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	species index

Returns: Returns the current value of the Heat of Formation at 298K and 1 bar

Definition at line 215 of file ThermoPhase.h.

References ThermoPhase::err().

virtual void modifyOneHf298SS	(	const int	k,
		const doublereal	Hf298New
	)

inlinevirtual

Modify the value of the 298 K Heat of Formation 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	Species k
Hf298New	Specify the new value of the Heat of Formation at 298K and 1 bar

Definition at line 227 of file ThermoPhase.h.

References ThermoPhase::err().

virtual doublereal maxTemp ( size_t k = npos ) const

inlinevirtual

Maximum temperature for which the thermodynamic data for the species are valid.

If no argument is supplied, the value returned will be the highest temperature at which the data for all species are valid. Otherwise, the value will be only for species k. This function is a wrapper that calls the species thermo maxTemp function.

Parameters

k	index of the species. Default is -1, which will return the min of the max value over all species.

Reimplemented in LatticeSolidPhase.

Definition at line 244 of file ThermoPhase.h.

References ThermoPhase::m_spthermo, and SpeciesThermo::maxTemp().

Referenced by MultiPhase::addPhase(), ChemEquil::equilibrate(), ThermoPhase::setState_HPorUV(), ThermoPhase::setState_SPorSV(), TransportFactory::setupLiquidTransport(), TransportFactory::setupMM(), and TransportFactory::setupSolidTransport().

bool chargeNeutralityNecessary ( ) const

inline

Returns the chargeNeutralityNecessity boolean.

Some phases must have zero net charge in order for their thermodynamics functions to be valid. If this is so, then the value returned from this function is true. If this is not the case, then this is false. Now, ideal gases have this parameter set to false, while solution with molality-based activity coefficients have this parameter set to true.

Definition at line 255 of file ThermoPhase.h.

References ThermoPhase::m_chargeNeutralityNecessary.

Referenced by VCSnonideal::chargeNeutralityElement().

virtual doublereal enthalpy_mole ( ) const

inlinevirtual

Molar enthalpy. Units: J/kmol.

Reimplemented in HMWSoln, DebyeHuckel, PhaseCombo_Interaction, IdealGasPhase, MargulesVPSSTP, MixedSolventElectrolyte, RedlichKisterVPSSTP, LatticePhase, SurfPhase, IonsFromNeutralVPSSTP, LatticeSolidPhase, IdealMolalSoln, IdealSolidSolnPhase, SingleSpeciesTP, RedlichKwongMFTP, IdealSolnGasVPSS, StoichSubstance, PureFluidPhase, ConstDensityThermo, and MetalPhase.

Definition at line 264 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by ThermoPhase::enthalpy_mass(), ThermoPhase::gibbs_mole(), ThermoPhase::intEnergy_mole(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), MolalityVPSSTP::report(), and ThermoPhase::report().

virtual doublereal intEnergy_mole ( ) const

inlinevirtual

Molar internal energy. Units: J/kmol.

Reimplemented in HMWSoln, DebyeHuckel, IdealGasPhase, LatticePhase, SurfPhase, IonsFromNeutralVPSSTP, LatticeSolidPhase, IdealMolalSoln, IdealSolidSolnPhase, SingleSpeciesTP, RedlichKwongMFTP, StoichSubstance, IdealSolnGasVPSS, PureFluidPhase, ConstDensityThermo, and MetalPhase.

Definition at line 269 of file ThermoPhase.h.

References ThermoPhase::enthalpy_mole(), Phase::molarVolume(), and ThermoPhase::pressure().

Referenced by ThermoPhase::intEnergy_mass(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), MolalityVPSSTP::report(), and ThermoPhase::report().

virtual doublereal entropy_mole ( ) const

inlinevirtual

Molar entropy. Units: J/kmol/K.

Reimplemented in HMWSoln, DebyeHuckel, IdealGasPhase, PhaseCombo_Interaction, MargulesVPSSTP, LatticePhase, MixedSolventElectrolyte, RedlichKisterVPSSTP, IonsFromNeutralVPSSTP, LatticeSolidPhase, IdealMolalSoln, IdealSolidSolnPhase, SingleSpeciesTP, RedlichKwongMFTP, StoichSubstance, IdealSolnGasVPSS, PureFluidPhase, ConstDensityThermo, and MetalPhase.

Definition at line 274 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by ThermoPhase::entropy_mass(), ThermoPhase::gibbs_mole(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), MolalityVPSSTP::report(), and ThermoPhase::report().

virtual doublereal gibbs_mole ( ) const

inlinevirtual

Molar Gibbs function. Units: J/kmol.

Reimplemented in HMWSoln, DebyeHuckel, IdealGasPhase, LatticePhase, LatticeSolidPhase, IonsFromNeutralVPSSTP, IdealMolalSoln, IdealSolidSolnPhase, SingleSpeciesTP, RedlichKwongMFTP, StoichSubstance, IdealSolnGasVPSS, PureFluidPhase, ConstDensityThermo, and MetalPhase.

Definition at line 279 of file ThermoPhase.h.

References ThermoPhase::enthalpy_mole(), ThermoPhase::entropy_mole(), and Phase::temperature().

Referenced by MixtureFugacityTP::corr0(), ThermoPhase::gibbs_mass(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), MolalityVPSSTP::report(), and ThermoPhase::report().

virtual doublereal cp_mole ( ) const

inlinevirtual

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

Reimplemented in HMWSoln, DebyeHuckel, IdealGasPhase, PhaseCombo_Interaction, LatticePhase, MargulesVPSSTP, MixedSolventElectrolyte, RedlichKisterVPSSTP, LatticeSolidPhase, IonsFromNeutralVPSSTP, IdealMolalSoln, IdealSolidSolnPhase, SingleSpeciesTP, RedlichKwongMFTP, StoichSubstance, IdealSolnGasVPSS, PureFluidPhase, ConstDensityThermo, and MetalPhase.

Definition at line 284 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by ThermoPhase::cp_mass(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), MolalityVPSSTP::report(), and ThermoPhase::report().

virtual doublereal cv_mole ( ) const

inlinevirtual

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

Reimplemented in HMWSoln, DebyeHuckel, IdealGasPhase, PhaseCombo_Interaction, LatticePhase, MargulesVPSSTP, MixedSolventElectrolyte, RedlichKisterVPSSTP, LatticeSolidPhase, IonsFromNeutralVPSSTP, IdealMolalSoln, IdealSolidSolnPhase, WaterSSTP, SingleSpeciesTP, RedlichKwongMFTP, StoichSubstance, IdealSolnGasVPSS, PureFluidPhase, ConstDensityThermo, and MetalPhase.

Definition at line 289 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by ThermoPhase::cv_mass(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), MolalityVPSSTP::report(), and ThermoPhase::report().

virtual doublereal cv_vib	(	int	,
		double
	)		const

inlinevirtual

Returns: species vibrational specific heat at constant volume.Molar heat capacity at constant volume. Units: J/kmol/K.

Reimplemented in IdealGasPhase.

Definition at line 298 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by PecosTransport::updateCond_T().

virtual doublereal pressure ( ) const

inlinevirtual

Return the thermodynamic pressure (Pa).

This method must be overloaded in derived classes. Since the mass density, temperature, and mass fractions are stored, this method should use these values to implement the mechanical equation of state \( P(T, \rho, Y_1, \dots, Y_K) \).

Reimplemented in HMWSoln, DebyeHuckel, IdealGasPhase, SurfPhase, MixtureFugacityTP, LatticePhase, VPStandardStateTP, LatticeSolidPhase, MetalSHEelectrons, FixedChemPotSSTP, IdealSolidSolnPhase, StoichSubstanceSSTP, WaterSSTP, MineralEQ3, RedlichKwongMFTP, StoichSubstance, PureFluidPhase, ConstDensityThermo, MetalPhase, and SemiconductorPhase.

Definition at line 314 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by MultiPhase::addPhase(), ChemEquil::estimateElementPotentials(), ChemEquil::estimateEP_Brinkley(), Reactor::evalEqs(), GasTransport::getBinaryDiffCoeffs(), AqueousTransport::getBinaryDiffCoeffs(), MultiTransport::getMassFluxes(), GasTransport::getMixDiffCoeffs(), GasTransport::getMixDiffCoeffsMass(), PecosTransport::getMixDiffCoeffsMass(), GasTransport::getMixDiffCoeffsMole(), PecosTransport::getMixDiffCoeffsMole(), ConstPressureReactor::initialize(), Reactor::initialize(), ThermoPhase::intEnergy_mole(), ThermoPhase::report(), ChemEquil::setInitialMoles(), ReactorBase::setThermoMgr(), ImplicitSurfChem::solvePseudoSteadyStateProblem(), AqueousTransport::update_C(), SimpleTransport::update_C(), LiquidTransport::update_C(), GasKinetics::update_rates_T(), and Reactor::updateState().

virtual void setPressure ( doublereal p )

inlinevirtual

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

This method must be reimplemented in derived classes, where it may involve the solution of a nonlinear equation. Within Cantera, the independent variable is the density. Therefore, this function solves for the density that will yield the desired input pressure. The temperature and composition iare held constant during this process.

This base class function will print an error, if not overwritten.

Parameters

p	input Pressure (Pa)

Reimplemented in HMWSoln, DebyeHuckel, IdealGasPhase, SurfPhase, IonsFromNeutralVPSSTP, LatticePhase, MixtureFugacityTP, LatticeSolidPhase, VPStandardStateTP, MetalSHEelectrons, IdealMolalSoln, FixedChemPotSSTP, IdealSolidSolnPhase, StoichSubstanceSSTP, WaterSSTP, MineralEQ3, GibbsExcessVPSSTP, StoichSubstance, IdealSolnGasVPSS, PureFluidPhase, ConstDensityThermo, MetalPhase, and SemiconductorPhase.

Definition at line 331 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by ChemEquil::calcEmoles(), ChemEquil::estimateEP_Brinkley(), ThermoPhase::setState_conditional_TP(), SingleSpeciesTP::setState_HP(), ThermoPhase::setState_HPorUV(), SingleSpeciesTP::setState_PX(), ThermoPhase::setState_PX(), SingleSpeciesTP::setState_PY(), ThermoPhase::setState_PY(), SingleSpeciesTP::setState_SP(), ThermoPhase::setState_SPorSV(), ThermoPhase::setState_TP(), SingleSpeciesTP::setState_TPX(), SingleSpeciesTP::setState_TPY(), ThermoPhase::setStateFromXML(), and ConstPressureReactor::updateState().

virtual doublereal isothermalCompressibility ( ) const

inlinevirtual

Returns the isothermal compressibility. Units: 1/Pa.

The isothermal compressibility is defined as

\[ \kappa_T = -\frac{1}{v}\left(\frac{\partial v}{\partial P}\right)_T \]

or

\[ \kappa_T = \frac{1}{\rho}\left(\frac{\partial \rho}{\partial P}\right)_T \]

Reimplemented in HMWSoln, DebyeHuckel, IdealGasPhase, IdealMolalSoln, MetalSHEelectrons, PureFluidPhase, FixedChemPotSSTP, StoichSubstanceSSTP, WaterSSTP, MineralEQ3, RedlichKwongMFTP, and IdealSolnGasVPSS.

Definition at line 346 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by SingleSpeciesTP::cv_mole().

virtual doublereal thermalExpansionCoeff ( ) const

inlinevirtual

Return the volumetric thermal expansion coefficient. Units: 1/K.

The thermal expansion coefficient is defined as

\[ \beta = \frac{1}{v}\left(\frac{\partial v}{\partial T}\right)_P \]

Reimplemented in HMWSoln, DebyeHuckel, IdealGasPhase, IdealMolalSoln, MetalSHEelectrons, PureFluidPhase, FixedChemPotSSTP, StoichSubstanceSSTP, WaterSSTP, and MineralEQ3.

Definition at line 358 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by SingleSpeciesTP::cv_mole().

void setElectricPotential ( doublereal v )

inline

Set the electric potential of this phase (V).

This is used by classes InterfaceKinetics and EdgeKinetics to compute the rates of charge-transfer reactions, and in computing the electrochemical potentials of the species.

Each phase may have its own electric potential.

Parameters

v	Input value of the electric potential in Volts

Definition at line 383 of file ThermoPhase.h.

References ThermoPhase::m_phi.

Referenced by InterfaceKinetics::setElectricPotential().

doublereal electricPotential ( ) const

inline

Returns the electric potential of this phase (V).

Units are Volts (which are Joules/coulomb)

Definition at line 391 of file ThermoPhase.h.

References ThermoPhase::m_phi.

int activityConvention ( ) const

virtual

This method returns the convention used in specification of the activities, of which there are currently two, molar- and molality-based conventions.

Currently, there are two activity conventions:

Molar-based activities Unit activity of species at either a hypothetical pure solution of the species or at a hypothetical pure ideal solution at infinite dilution cAC_CONVENTION_MOLAR 0
- default
Molality-based activities (unit activity of solutes at a hypothetical 1 molal solution referenced to infinite dilution at all pressures and temperatures). cAC_CONVENTION_MOLALITY 1

Reimplemented in MolalityVPSSTP.

Definition at line 106 of file ThermoPhase.cpp.

References Cantera::cAC_CONVENTION_MOLAR.

Referenced by vcs_MultiPhaseEquil::reportCSV(), LiquidTransport::stefan_maxwell_solve(), and VCSnonideal::vcs_Cantera_to_vprob().

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 in PureFluidPhase, LatticeSolidPhase, MixtureFugacityTP, and VPStandardStateTP.

Definition at line 111 of file ThermoPhase.cpp.

References ThermoPhase::m_ssConvention.

Referenced by Cantera::importPhase().

virtual void getActivityConcentrations ( doublereal * c ) const

inlinevirtual

This method returns an array of generalized concentrations.

\( C^a_k\) are defined such that \( a_k = C^a_k / C^0_k, \) where \( C^0_k \) is a standard concentration defined below and \( a_k \) are activities used in the thermodynamic functions. These activity (or generalized) concentrations are used by kinetics manager classes to compute the forward and reverse rates of elementary reactions. Note that they may or may not have units of concentration — they might be partial pressures, mole fractions, or surface coverages, for example.

Parameters

c	Output array of generalized concentrations. The units depend upon the implementation of the reaction rate expressions within the phase.

Reimplemented in HMWSoln, DebyeHuckel, IdealGasPhase, LatticePhase, LatticeSolidPhase, MolalityVPSSTP, IdealSolidSolnPhase, IdealMolalSoln, SurfPhase, MetalSHEelectrons, FixedChemPotSSTP, StoichSubstanceSSTP, RedlichKwongMFTP, GibbsExcessVPSSTP, MineralEQ3, PureFluidPhase, IdealSolnGasVPSS, StoichSubstance, ConstDensityThermo, and MetalPhase.

Definition at line 465 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by AqueousKinetics::_update_rates_C(), InterfaceKinetics::_update_rates_C(), ThermoPhase::getActivities(), and GasKinetics::update_rates_C().

virtual doublereal standardConcentration ( size_t k = 0 ) const

inlinevirtual

Return the standard concentration for the kth species.

The standard concentration \( C^0_k \) used to normalize the activity (i.e., generalized) concentration. In many cases, this quantity will be the same for all species in a phase - for example, for an ideal gas \( C^0_k = P/\hat R T \). For this reason, this method returns a single value, instead of an array. However, for phases in which the standard concentration is species-specific (e.g. surface species of different sizes), this method may be called with an optional parameter indicating the species.

Parameters

k	Optional parameter indicating the species. The default is to assume this refers to species 0.

Returns: Returns the standard concentration. The units are by definition dependent on the ThermoPhase and kinetics manager representation.

Reimplemented in HMWSoln, DebyeHuckel, IdealGasPhase, LatticeSolidPhase, LatticePhase, MolalityVPSSTP, IdealSolidSolnPhase, IdealMolalSoln, SurfPhase, MetalSHEelectrons, FixedChemPotSSTP, StoichSubstanceSSTP, RedlichKwongMFTP, PureFluidPhase, GibbsExcessVPSSTP, MineralEQ3, IdealSolnGasVPSS, StoichSubstance, ConstDensityThermo, PseudoBinaryVPSSTP, and MetalPhase.

Definition at line 487 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by ThermoPhase::getActivities(), Cantera::getStick(), and ThermoPhase::logStandardConc().

doublereal logStandardConc ( size_t k = 0 ) const

virtual

Natural logarithm of the standard concentration of the kth species.

Parameters

k	index of the species (defaults to zero)

Reimplemented in HMWSoln, DebyeHuckel, IdealGasPhase, LatticeSolidPhase, LatticePhase, MolalityVPSSTP, IdealSolidSolnPhase, IdealMolalSoln, SurfPhase, MetalSHEelectrons, FixedChemPotSSTP, StoichSubstanceSSTP, RedlichKwongMFTP, GibbsExcessVPSSTP, MineralEQ3, IdealSolnGasVPSS, StoichSubstance, ConstDensityThermo, PseudoBinaryVPSSTP, and MetalPhase.

Definition at line 116 of file ThermoPhase.cpp.

References ThermoPhase::standardConcentration().

Referenced by AqueousKinetics::getEquilibriumConstants(), InterfaceKinetics::getEquilibriumConstants(), AqueousKinetics::updateKc(), and InterfaceKinetics::updateKc().

void getUnitsStandardConc	(	double *	uA,
		int	k = `0`,
		int	sizeUA = `6`
	)		const

virtual

Returns the units of the standard and generalized concentrations.

Note they have the same units, as their ratio is defined to be equal to the activity of the kth species in the solution, which is unitless.

This routine is used in print out applications where the units are needed. Usually, MKS units are assumed throughout the program and in the XML input files.

The base ThermoPhase class assigns the default quantities of (kmol/m3) for all species. Inherited classes are responsible for overriding the default values if necessary.

On return uA contains the powers of the units (MKS assumed) of the standard concentrations and generalized concentrations for the kth species.

Parameters

uA	Output vector containing the units uA[0] = kmol units - default = 1 uA[1] = m units - default = -nDim(), the number of spatial dimensions in the Phase class. uA[2] = kg units - default = 0; uA[3] = Pa(pressure) units - default = 0; uA[4] = Temperature units - default = 0; uA[5] = time units - default = 0
k	species index. Defaults to 0.
sizeUA	output int containing the size of the vector. Currently, this is equal to 6.

Deprecated:

Reimplemented in HMWSoln, DebyeHuckel, IdealSolidSolnPhase, MolalityVPSSTP, IdealMolalSoln, MetalSHEelectrons, FixedChemPotSSTP, StoichSubstanceSSTP, RedlichKwongMFTP, MineralEQ3, GibbsExcessVPSSTP, IdealSolnGasVPSS, and StoichSubstance.

Definition at line 601 of file ThermoPhase.cpp.

References Phase::nDim().

void getActivities ( doublereal * a ) const

virtual

Get the array of non-dimensional activities at the current solution temperature, pressure, and solution concentration.

Note, for molality based formulations, this returns the molality based activities.

We resolve this function at this level by calling on the activityConcentration function. However, derived classes may want to override this default implementation.

Parameters

a	Output vector of activities. Length: m_kk.

Reimplemented in HMWSoln, DebyeHuckel, MolalityVPSSTP, IdealMolalSoln, GibbsExcessVPSSTP, PureFluidPhase, and SingleSpeciesTP.

Definition at line 121 of file ThermoPhase.cpp.

References ThermoPhase::getActivityConcentrations(), Phase::nSpecies(), and ThermoPhase::standardConcentration().

Referenced by ThermoPhase::getCsvReportData(), and vcs_MultiPhaseEquil::reportCSV().

virtual void getActivityCoefficients ( doublereal * ac ) const

inlinevirtual

Get the array of non-dimensional molar-based activity coefficients at the current solution temperature, pressure, and solution concentration.

Parameters

ac	Output vector of activity coefficients. Length: m_kk.

Reimplemented in IdealGasPhase, LatticePhase, MolalityVPSSTP, IdealSolidSolnPhase, PhaseCombo_Interaction, LatticeSolidPhase, MixedSolventElectrolyte, RedlichKwongMFTP, GibbsExcessVPSSTP, IonsFromNeutralVPSSTP, IdealSolnGasVPSS, SingleSpeciesTP, and ConstDensityThermo.

Definition at line 553 of file ThermoPhase.h.

References ThermoPhase::err(), and Phase::m_kk.

Referenced by ChemEquil::calcEmoles(), ChemEquil::estimateEP_Brinkley(), ThermoPhase::getCsvReportData(), ThermoPhase::getLnActivityCoefficients(), vcs_MultiPhaseEquil::reportCSV(), and LiquidTransport::stefan_maxwell_solve().

void getLnActivityCoefficients ( doublereal * lnac ) const

virtual

Get the array of non-dimensional molar-based ln activity coefficients at the current solution temperature, pressure, and solution concentration.

Parameters

lnac	Output vector of ln activity coefficients. Length: m_kk.

Reimplemented in MargulesVPSSTP, RedlichKisterVPSSTP, and MolarityIonicVPSSTP.

Definition at line 129 of file ThermoPhase.cpp.

References ThermoPhase::getActivityCoefficients(), and Phase::m_kk.

Referenced by GibbsExcessVPSSTP::getActivityCoefficients(), IonsFromNeutralVPSSTP::getChemPotentials(), and IonsFromNeutralVPSSTP::s_update_lnActCoeff().

virtual void getChemPotentials_RT ( doublereal * mu ) const

inlinevirtual

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

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

Parameters

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

Reimplemented in IdealSolidSolnPhase, RedlichKwongMFTP, IdealSolnGasVPSS, SingleSpeciesTP, StoichSubstance, MixtureFugacityTP, and VPStandardStateTP.

Definition at line 581 of file ThermoPhase.h.

References ThermoPhase::err().

virtual void getChemPotentials ( doublereal * mu ) const

inlinevirtual

Get the species chemical potentials. Units: J/kmol.

This function returns a vector of chemical potentials of the species in solution at the current temperature, pressure and mole fraction of the solution.

Parameters

mu	Output vector of species chemical potentials. Length: m_kk. Units: J/kmol

Reimplemented in HMWSoln, DebyeHuckel, IdealGasPhase, LatticePhase, IdealMolalSoln, IdealSolidSolnPhase, PhaseCombo_Interaction, LatticeSolidPhase, MargulesVPSSTP, MixedSolventElectrolyte, RedlichKisterVPSSTP, RedlichKwongMFTP, IonsFromNeutralVPSSTP, IdealSolnGasVPSS, SurfPhase, SingleSpeciesTP, StoichSubstance, MolarityIonicVPSSTP, ConstDensityThermo, PureFluidPhase, SemiconductorPhase, and MetalPhase.

Definition at line 595 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by ChemEquil::estimateElementPotentials(), IonsFromNeutralVPSSTP::getChemPotentials(), VPStandardStateTP::getChemPotentials_RT(), MixtureFugacityTP::getChemPotentials_RT(), MolalityVPSSTP::getCsvReportData(), ThermoPhase::getCsvReportData(), GasKinetics::getDeltaGibbs(), AqueousKinetics::getDeltaGibbs(), InterfaceKinetics::getDeltaGibbs(), PseudoBinaryVPSSTP::getElectrochemPotentials(), GibbsExcessVPSSTP::getElectrochemPotentials(), MolalityVPSSTP::getElectrochemPotentials(), ThermoPhase::getElectrochemPotentials(), PseudoBinaryVPSSTP::report(), MolalityVPSSTP::report(), ThermoPhase::report(), vcs_MultiPhaseEquil::reportCSV(), VCSnonideal::vcs_Cantera_to_vprob(), and VCSnonideal::vcs_Cantera_update_vprob().

void getElectrochemPotentials ( doublereal * mu ) const

inline

Get the species electrochemical potentials.

These are partial molar quantities. This method adds a term \( F z_k \phi_p \) to each chemical potential. The electrochemical potential of species k in a phase p, \( \zeta_k \), is related to the chemical potential via the following equation,

\[ \zeta_{k}(T,P) = \mu_{k}(T,P) + F z_k \phi_p \]

Parameters

mu	Output vector of species electrochemical potentials. Length: m_kk. Units: J/kmol

Definition at line 614 of file ThermoPhase.h.

References Phase::charge(), ThermoPhase::electricPotential(), ThermoPhase::getChemPotentials(), and Phase::m_kk.

Referenced by InterfaceKinetics::getDeltaElectrochemPotentials().

virtual void getPartialMolarEnthalpies ( doublereal * hbar ) const

inlinevirtual

Returns an array of partial molar enthalpies for the species in the mixture.

Units (J/kmol)

Parameters

hbar	Output vector of species partial molar enthalpies. Length: m_kk. units are J/kmol.

Reimplemented in HMWSoln, DebyeHuckel, IdealGasPhase, LatticePhase, IdealSolidSolnPhase, IdealMolalSoln, PhaseCombo_Interaction, LatticeSolidPhase, MargulesVPSSTP, MixedSolventElectrolyte, RedlichKisterVPSSTP, RedlichKwongMFTP, IonsFromNeutralVPSSTP, IdealSolnGasVPSS, SingleSpeciesTP, SurfPhase, StoichSubstance, MolarityIonicVPSSTP, and PureFluidPhase.

Definition at line 628 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by MolalityVPSSTP::getCsvReportData(), ThermoPhase::getCsvReportData(), GasKinetics::getDeltaEnthalpy(), AqueousKinetics::getDeltaEnthalpy(), and InterfaceKinetics::getDeltaEnthalpy().

virtual void getPartialMolarEntropies ( doublereal * sbar ) const

inlinevirtual

Returns an array of partial molar entropies of the species in the solution.

Units: J/kmol/K.

Parameters

sbar	Output vector of species partial molar entropies. Length = m_kk. units are J/kmol/K.

Reimplemented in HMWSoln, DebyeHuckel, IdealGasPhase, LatticePhase, IdealMolalSoln, IdealSolidSolnPhase, PhaseCombo_Interaction, LatticeSolidPhase, MargulesVPSSTP, MixedSolventElectrolyte, RedlichKisterVPSSTP, RedlichKwongMFTP, IonsFromNeutralVPSSTP, SingleSpeciesTP, IdealSolnGasVPSS, SurfPhase, StoichSubstance, MolarityIonicVPSSTP, and PureFluidPhase.

Definition at line 638 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by MolalityVPSSTP::getCsvReportData(), ThermoPhase::getCsvReportData(), GasKinetics::getDeltaEntropy(), AqueousKinetics::getDeltaEntropy(), and InterfaceKinetics::getDeltaEntropy().

virtual void getPartialMolarIntEnergies ( doublereal * ubar ) const

inlinevirtual

Return an array of partial molar internal energies for the species in the mixture.

Units: J/kmol.

Parameters

ubar	Output vector of species partial molar internal energies. Length = m_kk. units are J/kmol.

Reimplemented in IdealGasPhase, RedlichKwongMFTP, IdealSolnGasVPSS, SingleSpeciesTP, and PureFluidPhase.

Definition at line 648 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by MolalityVPSSTP::getCsvReportData(), and ThermoPhase::getCsvReportData().

virtual void getPartialMolarCp ( doublereal * cpbar ) const

inlinevirtual

Return an array of partial molar heat capacities for the species in the mixture.

Units: J/kmol/K

Parameters

cpbar Output vector of species partial molar heat capacities at constant pressure. Length = m_kk. units are J/kmol/K.

Reimplemented in HMWSoln, DebyeHuckel, IdealGasPhase, LatticePhase, IdealMolalSoln, IdealSolidSolnPhase, PhaseCombo_Interaction, LatticeSolidPhase, MargulesVPSSTP, MixedSolventElectrolyte, RedlichKisterVPSSTP, RedlichKwongMFTP, IdealSolnGasVPSS, SingleSpeciesTP, SurfPhase, MolarityIonicVPSSTP, and PureFluidPhase.

Definition at line 659 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by IonsFromNeutralVPSSTP::cp_mole(), IonsFromNeutralVPSSTP::cv_mole(), MolalityVPSSTP::getCsvReportData(), and ThermoPhase::getCsvReportData().

virtual void getPartialMolarVolumes ( doublereal * vbar ) const

inlinevirtual

Return an array of partial molar volumes for the species in the mixture.

Units: m^3/kmol.

Parameters

vbar	Output vector of species partial molar volumes. Length = m_kk. units are m^3/kmol.

Reimplemented in HMWSoln, DebyeHuckel, IdealGasPhase, LatticePhase, IdealSolidSolnPhase, IdealMolalSoln, PhaseCombo_Interaction, LatticeSolidPhase, MargulesVPSSTP, MixedSolventElectrolyte, RedlichKisterVPSSTP, RedlichKwongMFTP, GibbsExcessVPSSTP, FixedChemPotSSTP, IdealSolnGasVPSS, SingleSpeciesTP, SurfPhase, MolarityIonicVPSSTP, StoichSubstance, and PureFluidPhase.

Definition at line 669 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by MolalityVPSSTP::getCsvReportData(), ThermoPhase::getCsvReportData(), and vcs_MultiPhaseEquil::reportCSV().

virtual void getdPartialMolarVolumes_dT ( doublereal * d_vbar_dT ) const

inlinevirtual

Return an array of derivatives of partial molar volumes wrt temperature for the species in the mixture.

Units: m^3/kmol.

The derivative is at constant pressure

Parameters

d_vbar_dT Output vector of derivatives of species partial molar volumes wrt T. Length = m_kk. units are m^3/kmol/K.

Definition at line 681 of file ThermoPhase.h.

References ThermoPhase::err().

virtual void getdPartialMolarVolumes_dP ( doublereal * d_vbar_dP ) const

inlinevirtual

Return an array of derivatives of partial molar volumes wrt pressure for the species in the mixture.

Units: m^3/kmol.

The derivative is at constant temperature

Parameters

d_vbar_dP Output vector of derivatives of species partial molar volumes wrt P. Length = m_kk. units are m^3/kmol/Pa.

Definition at line 693 of file ThermoPhase.h.

References ThermoPhase::err().

virtual void getStandardChemPotentials ( doublereal * mu ) const

inlinevirtual

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

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

Parameters

mu	Output vector of chemical potentials. Length: m_kk.

Reimplemented in IdealGasPhase, LatticePhase, IdealSolidSolnPhase, LatticeSolidPhase, MetalSHEelectrons, FixedChemPotSSTP, StoichSubstanceSSTP, PureFluidPhase, SurfPhase, MineralEQ3, MixtureFugacityTP, WaterSSTP, StoichSubstance, VPStandardStateTP, ConstDensityThermo, and MetalPhase.

Definition at line 711 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by SingleSpeciesTP::getChemPotentials(), IonsFromNeutralVPSSTP::getChemPotentials(), SingleSpeciesTP::getChemPotentials_RT(), GasKinetics::getDeltaSSGibbs(), AqueousKinetics::getDeltaSSGibbs(), InterfaceKinetics::getDeltaSSGibbs(), GasKinetics::getEquilibriumConstants(), AqueousKinetics::getEquilibriumConstants(), InterfaceKinetics::getEquilibriumConstants(), vcs_MultiPhaseEquil::reportCSV(), GasKinetics::updateKc(), AqueousKinetics::updateKc(), and InterfaceKinetics::updateKc().

virtual void getEnthalpy_RT ( doublereal * hrt ) const

inlinevirtual

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

Parameters

hrt	Output vector of nondimensional standard state enthalpies. Length: m_kk.

Reimplemented in IdealGasPhase, LatticePhase, IdealSolidSolnPhase, SurfPhase, FixedChemPotSSTP, MetalSHEelectrons, StoichSubstanceSSTP, PureFluidPhase, MineralEQ3, StoichSubstance, WaterSSTP, MixtureFugacityTP, VPStandardStateTP, ConstDensityThermo, and MetalPhase.

Definition at line 721 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by PDSS_IonsFromNeutral::enthalpy_RT(), GasKinetics::getDeltaSSEnthalpy(), AqueousKinetics::getDeltaSSEnthalpy(), InterfaceKinetics::getDeltaSSEnthalpy(), and SingleSpeciesTP::getPartialMolarEnthalpies().

virtual void getEntropy_R ( doublereal * sr ) const

inlinevirtual

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

Parameters

sr	Output vector of nondimensional standard state entropies. Length: m_kk.

Reimplemented in IdealGasPhase, LatticePhase, IdealSolidSolnPhase, SurfPhase, FixedChemPotSSTP, MetalSHEelectrons, StoichSubstanceSSTP, PureFluidPhase, MineralEQ3, StoichSubstance, WaterSSTP, MixtureFugacityTP, ConstDensityThermo, VPStandardStateTP, and MetalPhase.

Definition at line 731 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by PDSS_IonsFromNeutral::entropy_R(), GasKinetics::getDeltaSSEntropy(), AqueousKinetics::getDeltaSSEntropy(), InterfaceKinetics::getDeltaSSEntropy(), and SingleSpeciesTP::getPartialMolarEntropies().

virtual void getGibbs_RT ( doublereal * grt ) const

inlinevirtual

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

Parameters

grt	Output vector of nondimensional standard state gibbs free energies Length: m_kk.

Reimplemented in IdealGasPhase, LatticePhase, IdealSolidSolnPhase, SurfPhase, FixedChemPotSSTP, MetalSHEelectrons, StoichSubstanceSSTP, PureFluidPhase, MineralEQ3, StoichSubstance, MixtureFugacityTP, WaterSSTP, ConstDensityThermo, and VPStandardStateTP.

Definition at line 741 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by ChemEquil::estimateEP_Brinkley(), SingleSpeciesTP::getPureGibbs(), and PDSS_IonsFromNeutral::gibbs_RT().

virtual void getPureGibbs ( doublereal * gpure ) const

inlinevirtual

Get the Gibbs functions for the standard state of the species at the current T and P of the solution.

Units are Joules/kmol

Parameters

gpure Output vector of standard state gibbs free energies Length: m_kk.

Reimplemented in IdealGasPhase, IdealSolidSolnPhase, LatticePhase, SingleSpeciesTP, StoichSubstance, MixtureFugacityTP, VPStandardStateTP, and ConstDensityThermo.

Definition at line 752 of file ThermoPhase.h.

References ThermoPhase::err().

virtual void getIntEnergy_RT ( doublereal * urt ) const

inlinevirtual

Returns the vector of nondimensional Internal Energies of the standard state species at the current T and P of the solution.

Parameters

urt	output vector of nondimensional standard state internal energies of the species. Length: m_kk.

Reimplemented in IdealGasPhase, IdealSolidSolnPhase, FixedChemPotSSTP, MetalSHEelectrons, StoichSubstanceSSTP, MineralEQ3, MixtureFugacityTP, WaterSSTP, and VPStandardStateTP.

Definition at line 762 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by SingleSpeciesTP::getPartialMolarIntEnergies().

virtual void getCp_R ( doublereal * cpr ) const

inlinevirtual

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

Parameters

cpr	Output vector of nondimensional standard state heat capacities Length: m_kk.

Reimplemented in IdealGasPhase, LatticePhase, IdealSolidSolnPhase, SurfPhase, FixedChemPotSSTP, MetalSHEelectrons, StoichSubstanceSSTP, MineralEQ3, MixtureFugacityTP, StoichSubstance, WaterSSTP, VPStandardStateTP, and ConstDensityThermo.

Definition at line 773 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by SingleSpeciesTP::cp_mole(), PDSS_IonsFromNeutral::cp_R(), and SingleSpeciesTP::getPartialMolarCp().

virtual void getStandardVolumes ( doublereal * vol ) const

inlinevirtual

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

units = m^3 / kmol

Parameters

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

Reimplemented in IdealGasPhase, LatticePhase, IdealSolidSolnPhase, SurfPhase, FixedChemPotSSTP, SingleSpeciesTP, MixtureFugacityTP, StoichSubstance, and VPStandardStateTP.

Definition at line 785 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by PDSS_IonsFromNeutral::molarVolume().

virtual void getdStandardVolumes_dT ( doublereal * d_vol_dT ) const

inlinevirtual

Get the derivative of the molar volumes of the species standard states wrt temperature at the current T and P of the solution.

The derivative is at constant pressure units = m^3 / kmol / K

Parameters

d_vol_dT Output vector containing derivatives of standard state volumes wrt T Length: m_kk.

Definition at line 798 of file ThermoPhase.h.

References ThermoPhase::err().

virtual void getdStandardVolumes_dP ( doublereal * d_vol_dP ) const

inlinevirtual

Get the derivative molar volumes of the species standard states wrt pressure at the current T and P of the solution.

The derivative is at constant temperature. units = m^3 / kmol / Pa

Parameters

d_vol_dP Output vector containing the derivative of standard state volumes wrt P. Length: m_kk.

Definition at line 811 of file ThermoPhase.h.

References ThermoPhase::err().

virtual void getEnthalpy_RT_ref ( doublereal * hrt ) const

inlinevirtual

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

This base function will throw a CanteraException unless it is overwritten in a derived class.

Parameters

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

Reimplemented in IdealGasPhase, IdealSolidSolnPhase, SurfPhase, MixtureFugacityTP, FixedChemPotSSTP, VPStandardStateTP, SingleSpeciesTP, PureFluidPhase, StoichSubstance, and WaterSSTP.

Definition at line 830 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by PDSS_IonsFromNeutral::enthalpy_RT_ref().

virtual void getGibbs_RT_ref ( doublereal * grt ) const

inlinevirtual

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 in IdealGasPhase, LatticePhase, IdealSolidSolnPhase, LatticeSolidPhase, SurfPhase, MixtureFugacityTP, FixedChemPotSSTP, VPStandardStateTP, SingleSpeciesTP, PureFluidPhase, StoichSubstance, and WaterSSTP.

Definition at line 841 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by PDSS_IonsFromNeutral::gibbs_RT_ref().

virtual void getGibbs_ref ( doublereal * g ) const

inlinevirtual

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

Reimplemented in IdealGasPhase, LatticePhase, IdealSolidSolnPhase, LatticeSolidPhase, MixtureFugacityTP, FixedChemPotSSTP, VPStandardStateTP, SingleSpeciesTP, PureFluidPhase, StoichSubstance, and WaterSSTP.

Definition at line 854 of file ThermoPhase.h.

References ThermoPhase::err().

virtual void getEntropy_R_ref ( doublereal * er ) const

inlinevirtual

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 in IdealGasPhase, IdealSolidSolnPhase, SurfPhase, MixtureFugacityTP, FixedChemPotSSTP, VPStandardStateTP, SingleSpeciesTP, PureFluidPhase, StoichSubstance, and WaterSSTP.

Definition at line 865 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by PDSS_IonsFromNeutral::entropy_R_ref().

virtual void getIntEnergy_RT_ref ( doublereal * urt ) const

inlinevirtual

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.

Parameters

urt	Output vector of nondimensional reference state internal energies of the species. Length: m_kk

Reimplemented in IdealGasPhase, IdealSolidSolnPhase, FixedChemPotSSTP, MetalSHEelectrons, StoichSubstanceSSTP, and MineralEQ3.

Definition at line 877 of file ThermoPhase.h.

References ThermoPhase::err().

virtual void getCp_R_ref ( doublereal * cprt ) const

inlinevirtual

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 in IdealGasPhase, IdealSolidSolnPhase, MixtureFugacityTP, SurfPhase, FixedChemPotSSTP, VPStandardStateTP, SingleSpeciesTP, StoichSubstance, and WaterSSTP.

Definition at line 890 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by PDSS_IonsFromNeutral::cp_R_ref().

virtual void getStandardVolumes_ref ( doublereal * vol ) const

inlinevirtual

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 in IdealGasPhase, MixtureFugacityTP, VPStandardStateTP, and WaterSSTP.

Definition at line 902 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by PDSS_IonsFromNeutral::molarVolume_ref().

void setReferenceComposition ( const doublereal *const x )

virtual

Sets the reference composition.

Parameters

x	Mole fraction vector to set the reference composition to. If this is zero, then the reference mole fraction is set to the current mole fraction vector.

Definition at line 693 of file ThermoPhase.cpp.

References DATA_PTR, Phase::getMoleFractions(), Phase::m_kk, and ThermoPhase::xMol_Ref.

Referenced by ThermoPhase::initThermoXML().

void getReferenceComposition ( doublereal *const x ) const

virtual

Gets the reference composition.

The reference mole fraction is a safe mole fraction.

Parameters

x	Mole fraction vector containing the reference composition.

Definition at line 714 of file ThermoPhase.cpp.

References Phase::m_kk, and ThermoPhase::xMol_Ref.

doublereal enthalpy_mass ( ) const

inline

Specific enthalpy.

Units: J/kg.

Definition at line 933 of file ThermoPhase.h.

References ThermoPhase::enthalpy_mole(), and Phase::meanMolecularWeight().

Referenced by ConstPressureReactor::evalEqs(), Reactor::evalEqs(), ConstPressureReactor::getInitialConditions(), ConstPressureReactor::initialize(), Reactor::initialize(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), SingleSpeciesTP::setState_HP(), ThermoPhase::setState_HPorUV(), ReactorBase::setThermoMgr(), ConstPressureReactor::updateState(), and Reactor::updateState().

doublereal intEnergy_mass ( ) const

inline

Specific internal energy.

Units: J/kg.

Definition at line 940 of file ThermoPhase.h.

References ThermoPhase::intEnergy_mole(), and Phase::meanMolecularWeight().

Referenced by Reactor::getInitialConditions(), ConstPressureReactor::initialize(), Reactor::initialize(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), ThermoPhase::setState_HPorUV(), SingleSpeciesTP::setState_UV(), ReactorBase::setThermoMgr(), ConstPressureReactor::updateState(), and Reactor::updateState().

doublereal entropy_mass ( ) const

inline

Specific entropy.

Units: J/kg/K.

Definition at line 947 of file ThermoPhase.h.

References ThermoPhase::entropy_mole(), and Phase::meanMolecularWeight().

Referenced by PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), SingleSpeciesTP::setState_SP(), ThermoPhase::setState_SPorSV(), and SingleSpeciesTP::setState_SV().

doublereal gibbs_mass ( ) const

inline

Specific Gibbs function.

Units: J/kg.

Definition at line 954 of file ThermoPhase.h.

References ThermoPhase::gibbs_mole(), and Phase::meanMolecularWeight().

Referenced by PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), and ThermoPhase::report().

doublereal cp_mass ( ) const

inline

Specific heat at constant pressure.

Units: J/kg/K.

Definition at line 961 of file ThermoPhase.h.

References ThermoPhase::cp_mole(), and Phase::meanMolecularWeight().

Referenced by PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), SingleSpeciesTP::setState_HP(), ThermoPhase::setState_HPorUV(), SingleSpeciesTP::setState_SP(), ThermoPhase::setState_SPorSV(), and StFlow::updateThermo().

doublereal cv_mass ( ) const

inline

Specific heat at constant volume.

Units: J/kg/K.

Definition at line 968 of file ThermoPhase.h.

References ThermoPhase::cv_mole(), and Phase::meanMolecularWeight().

Referenced by PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), ThermoPhase::setState_HPorUV(), ThermoPhase::setState_SPorSV(), SingleSpeciesTP::setState_SV(), SingleSpeciesTP::setState_UV(), and Reactor::updateState().

doublereal _RT ( ) const

inline

Return the Gas Constant multiplied by the current temperature.

The units are Joules kmol-1

Definition at line 977 of file ThermoPhase.h.

References Cantera::GasConstant, and Phase::temperature().

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 in SingleSpeciesTP, and MixtureFugacityTP.

Definition at line 137 of file ThermoPhase.cpp.

References Phase::setMoleFractions(), and ThermoPhase::setState_TP().

Referenced by MultiTransport::getMassFluxes(), DustyGasTransport::getMolarFluxes(), MultiPhase::setMoles(), and MultiPhase::setPhaseMoleFractions().

void setState_TPX	(	doublereal	t,
		doublereal	p,
		compositionMap &	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	Composition map of mole fractions. Species not in the composition map are assumed to have zero mole fraction

Reimplemented in SingleSpeciesTP.

Definition at line 143 of file ThermoPhase.cpp.

References Phase::setMoleFractionsByName(), and ThermoPhase::setState_TP().

void setState_TPX	(	doublereal	t,
		doublereal	p,
		const std::string &	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	String containing a composition map of the mole fractions. Species not in the composition map are assumed to have zero mole fraction

Reimplemented in SingleSpeciesTP.

Definition at line 149 of file ThermoPhase.cpp.

References Cantera::parseCompString(), Phase::setMoleFractionsByName(), ThermoPhase::setState_TP(), and Phase::speciesNames().

void setState_TPY	(	doublereal	t,
		doublereal	p,
		const doublereal *	y
	)

virtual

Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase.

Note, the mass 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)
y	Vector of mass fractions. Length is equal to m_kk.

Reimplemented in SingleSpeciesTP.

Definition at line 156 of file ThermoPhase.cpp.

References Phase::setMassFractions(), and ThermoPhase::setState_TP().

void setState_TPY	(	doublereal	t,
		doublereal	p,
		compositionMap &	y
	)

virtual

Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase.

Note, the mass 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)
y	Composition map of mass fractions. Species not in the composition map are assumed to have zero mass fraction

Reimplemented in SingleSpeciesTP.

Definition at line 163 of file ThermoPhase.cpp.

References Phase::setMassFractionsByName(), and ThermoPhase::setState_TP().

void setState_TPY	(	doublereal	t,
		doublereal	p,
		const std::string &	y
	)

virtual

Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase.

Note, the mass 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)
y	String containing a composition map of the mass fractions. Species not in the composition map are assumed to have zero mass fraction

Reimplemented in SingleSpeciesTP.

Definition at line 170 of file ThermoPhase.cpp.

References Cantera::parseCompString(), Phase::setMassFractionsByName(), ThermoPhase::setState_TP(), and Phase::speciesNames().

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 in HMWSoln, DebyeHuckel, IonsFromNeutralVPSSTP, GibbsExcessVPSSTP, MixtureFugacityTP, VPStandardStateTP, and IdealMolalSoln.

Definition at line 178 of file ThermoPhase.cpp.

References ThermoPhase::setPressure(), and Phase::setTemperature().

Referenced by StoichSubstance::initThermo(), ImplicitSurfChem::setCommonState_TP(), SingleSpeciesTP::setState_HP(), SingleSpeciesTP::setState_SP(), IonsFromNeutralVPSSTP::setState_TP(), ThermoPhase::setState_TPX(), ThermoPhase::setState_TPY(), and FlowReactor::updateState().

void setState_PX	(	doublereal	p,
		doublereal *	x
	)

virtual

Set the 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

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

Reimplemented in SingleSpeciesTP.

Definition at line 184 of file ThermoPhase.cpp.

References Phase::setMoleFractions(), and ThermoPhase::setPressure().

Referenced by IdealSolnGasVPSS::setToEquilState(), RedlichKwongMFTP::setToEquilState(), IdealSolidSolnPhase::setToEquilState(), and IdealGasPhase::setToEquilState().

void setState_PY	(	doublereal	p,
		doublereal *	y
	)

virtual

Set the internally stored pressure (Pa) and mass fractions.

Note, the temperature is held constant during this operation. Note, the mass fractions are set first before the pressure is set. Setting the pressure may involve the solution of a nonlinear equation.

Parameters

p	Pressure (Pa)
y	Vector of mass fractions. Length is equal to m_kk.

Reimplemented in SingleSpeciesTP.

Definition at line 190 of file ThermoPhase.cpp.

References Phase::setMassFractions(), and ThermoPhase::setPressure().

void setState_HP	(	doublereal	h,
		doublereal	p,
		doublereal	tol = `1.e-4`
	)

virtual

Set the internally stored specific enthalpy (J/kg) and pressure (Pa) of the phase.

Parameters

h	Specific enthalpy (J/kg)
p	Pressure (Pa)
tol	Optional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated.Defaults to 1.0E-4

Reimplemented in SingleSpeciesTP, and PureFluidPhase.

Definition at line 196 of file ThermoPhase.cpp.

References ThermoPhase::setState_HPorUV().

Referenced by FlowReactor::updateState(), and ConstPressureReactor::updateState().

void setState_UV	(	doublereal	u,
		doublereal	v,
		doublereal	tol = `1.e-4`
	)

virtual

Set the specific internal energy (J/kg) and specific volume (m^3/kg).

This function fixes the internal state of the phase so that the specific internal energy and specific volume have the value of the input parameters.

Parameters

u	specific internal energy (J/kg)
v	specific volume (m^3/kg).
tol	Optional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated.Defaults to 1.0E-4

Reimplemented in SingleSpeciesTP, and PureFluidPhase.

Definition at line 202 of file ThermoPhase.cpp.

References ThermoPhase::setState_HPorUV().

void setState_HPorUV	(	doublereal	h,
		doublereal	p,
		doublereal	tol = `1.e-4`,
		bool	doUV = `false`
	)

private

Carry out work in HP and UV calculations.

Parameters

h	Specific enthalpy or internal energy (J/kg)
p	Pressure (Pa) or specific volume (m^3/kg)
tol	Optional parameter setting the tolerance of the calculation. Defaults to 1.0E-4. Important for some applications where numerical Jacobians are being calculated.
doUV	True if solving for UV, false for HP.

Definition at line 216 of file ThermoPhase.cpp.

References Cantera::clip(), ThermoPhase::cp_mass(), ThermoPhase::cv_mass(), ThermoPhase::enthalpy_mass(), Cantera::fp2str(), ThermoPhase::intEnergy_mass(), ThermoPhase::maxTemp(), ThermoPhase::minTemp(), Phase::setDensity(), ThermoPhase::setPressure(), ThermoPhase::setState_conditional_TP(), and Phase::temperature().

Referenced by ThermoPhase::setState_HP(), and ThermoPhase::setState_UV().

void setState_SP	(	doublereal	s,
		doublereal	p,
		doublereal	tol = `1.e-4`
	)

virtual

Set the specific entropy (J/kg/K) and pressure (Pa).

This function fixes the internal state of the phase so that the specific entropy and the pressure have the value of the input parameters.

Parameters

s	specific entropy (J/kg/K)
p	specific pressure (Pa).
tol	Optional parameter setting the tolerance of the calculation. Defaults to 1.0E-4. Important for some applications where numerical Jacobians are being calculated.

Reimplemented in SingleSpeciesTP, and PureFluidPhase.

Definition at line 408 of file ThermoPhase.cpp.

References ThermoPhase::setState_SPorSV().

void setState_SV	(	doublereal	s,
		doublereal	v,
		doublereal	tol = `1.e-4`
	)

virtual

Set the specific entropy (J/kg/K) and specific volume (m^3/kg).

This function fixes the internal state of the phase so that the specific entropy and specific volume have the value of the input parameters.

Parameters

s	specific entropy (J/kg/K)
v	specific volume (m^3/kg).
tol	Optional parameter setting the tolerance of the calculation. Defaults to 1.0E-4. Important for some applications where numerical Jacobians are being calculated.

Reimplemented in SingleSpeciesTP, and PureFluidPhase.

Definition at line 414 of file ThermoPhase.cpp.

References ThermoPhase::setState_SPorSV().

void setState_SPorSV	(	doublereal	s,
		doublereal	p,
		doublereal	tol = `1.e-4`,
		bool	doSV = `false`
	)

private

Carry out work in SP and SV calculations.

Parameters

s	Specific entropy (J/kg)
p	Pressure (Pa) or specific volume (m^3/kg)
tol	Optional parameter setting the tolerance of the calculation. Defaults to 1.0E-4. Important for some applications where numerical Jacobians are being calculated.
doSV	True if solving for SV, false for SP.

Definition at line 420 of file ThermoPhase.cpp.

References Cantera::clip(), ThermoPhase::cp_mass(), ThermoPhase::cv_mass(), ThermoPhase::entropy_mass(), Cantera::fp2str(), ThermoPhase::maxTemp(), ThermoPhase::minTemp(), Phase::setDensity(), ThermoPhase::setPressure(), ThermoPhase::setState_conditional_TP(), and Phase::temperature().

Referenced by ThermoPhase::setState_SP(), and ThermoPhase::setState_SV().

void setState_conditional_TP	(	doublereal	t,
		doublereal	p,
		bool	set_p
	)

private

Helper function used by setState_HPorUV and setState_SPorSV.

Sets the temperature and (if set_p is true) the pressure.

Definition at line 208 of file ThermoPhase.cpp.

References ThermoPhase::setPressure(), and Phase::setTemperature().

Referenced by ThermoPhase::setState_HPorUV(), and ThermoPhase::setState_SPorSV().

virtual void setToEquilState ( const doublereal * lambda_RT )

inlinevirtual

This method is used by the ChemEquil equilibrium solver.

It sets the state such that the chemical potentials satisfy

\[ \frac{\mu_k}{\hat R T} = \sum_m A_{k,m} \left(\frac{\lambda_m} {\hat R T}\right) \]

where \( \lambda_m \) is the element potential of element m. The temperature is unchanged. Any phase (ideal or not) that implements this method can be equilibrated by ChemEquil.

Parameters

lambda_RT Input vector of dimensionless element potentials The length is equal to nElements().

Reimplemented in HMWSoln, DebyeHuckel, IdealGasPhase, IdealSolidSolnPhase, MolalityVPSSTP, IdealMolalSoln, RedlichKwongMFTP, IdealSolnGasVPSS, and ConstDensityThermo.

Definition at line 1198 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by ChemEquil::setToEquilState().

void setElementPotentials ( const vector_fp & lambda )

Stores the element potentials in the ThermoPhase object.

Called by function 'equilibrate' in ChemEquil.h to transfer the element potentials to this object after every successful equilibration routine. The element potentials are stored in their dimensionless forms, calculated by dividing by RT.

Parameters

lambda Input vector containing the element potentials. Length = nElements. Units are Joules/kmol.

Definition at line 776 of file ThermoPhase.cpp.

References Cantera::GasConstant, ThermoPhase::m_hasElementPotentials, ThermoPhase::m_lambdaRRT, Phase::nElements(), and Phase::temperature().

Referenced by Cantera::equilibrate(), ChemEquil::equilibrate(), and Cantera::vcs_equilibrate().

bool getElementPotentials ( doublereal * lambda ) const

Returns the element potentials stored in the ThermoPhase object.

Returns the stored element potentials. The element potentials are retrieved from their stored dimensionless forms by multiplying by RT.

Parameters

lambda Output vector containing the element potentials. Length = nElements. Units are Joules/kmol.

Returns: bool indicating whether there are any valid stored element potentials. The calling routine should check this bool. In the case that there aren't any, lambda is not touched.

Definition at line 792 of file ThermoPhase.cpp.

References Cantera::GasConstant, ThermoPhase::m_hasElementPotentials, ThermoPhase::m_lambdaRRT, Phase::nElements(), and Phase::temperature().

Referenced by ChemEquil::equilibrate().

virtual doublereal critTemperature ( ) const

inlinevirtual

Critical temperature (K).

Reimplemented in HMWSoln, IdealMolalSoln, PureFluidPhase, RedlichKwongMFTP, and WaterSSTP.

Definition at line 1241 of file ThermoPhase.h.

References ThermoPhase::err().

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

virtual doublereal critPressure ( ) const

inlinevirtual

Critical pressure (Pa).

Reimplemented in HMWSoln, IdealMolalSoln, PureFluidPhase, RedlichKwongMFTP, and WaterSSTP.

Definition at line 1247 of file ThermoPhase.h.

References ThermoPhase::err().

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

virtual doublereal critDensity ( ) const

inlinevirtual

Critical density (kg/m3).

Reimplemented in HMWSoln, IdealMolalSoln, PureFluidPhase, RedlichKwongMFTP, and WaterSSTP.

Definition at line 1253 of file ThermoPhase.h.

References ThermoPhase::err().

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

virtual doublereal satTemperature ( doublereal p ) const

inlinevirtual

Return the saturation temperature given the pressure.

Parameters

p	Pressure (Pa)

Reimplemented in HMWSoln, DebyeHuckel, SingleSpeciesTP, and PureFluidPhase.

Definition at line 1272 of file ThermoPhase.h.

References ThermoPhase::err().

virtual doublereal satPressure ( doublereal t )

inlinevirtual

Return the saturation pressure given the temperature.

Parameters

t	Temperature (Kelvin)

Reimplemented in HMWSoln, DebyeHuckel, MixtureFugacityTP, SingleSpeciesTP, PureFluidPhase, and WaterSSTP.

Definition at line 1281 of file ThermoPhase.h.

References ThermoPhase::err().

virtual doublereal vaporFraction ( ) const

inlinevirtual

Return the fraction of vapor at the current conditions.

Reimplemented in HMWSoln, DebyeHuckel, SingleSpeciesTP, PureFluidPhase, and WaterSSTP.

Definition at line 1287 of file ThermoPhase.h.

References ThermoPhase::err().

virtual void setState_Tsat	(	doublereal	t,
		doublereal	x
	)

inlinevirtual

Set the state to a saturated system at a particular temperature.

Parameters

t	Temperature (kelvin)
x	Fraction of vapor

Reimplemented in HMWSoln, DebyeHuckel, SingleSpeciesTP, and PureFluidPhase.

Definition at line 1297 of file ThermoPhase.h.

References ThermoPhase::err().

virtual void setState_Psat	(	doublereal	p,
		doublereal	x
	)

inlinevirtual

Set the state to a saturated system at a particular pressure.

Parameters

p	Pressure (Pa)
x	Fraction of vapor

Reimplemented in HMWSoln, DebyeHuckel, SingleSpeciesTP, and PureFluidPhase.

Definition at line 1306 of file ThermoPhase.h.

References ThermoPhase::err().

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.

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 files importCTML.cpp and ThermoFactory.cpp.

This is used to access data needed to construct transport manager later.

Parameters

k	Species index
data	Pointer to the XML_Node data containing information about the species in the phase.

Definition at line 734 of file ThermoPhase.cpp.

References ThermoPhase::m_speciesData.

Referenced by FixedChemPotSSTP::FixedChemPotSSTP(), and Cantera::importPhase().

const std::vector< const XML_Node * > & speciesData ( ) const

Return a pointer to the vector of XML nodes containing the species data for this phase.

Definition at line 742 of file ThermoPhase.cpp.

References Phase::m_kk, and ThermoPhase::m_speciesData.

Referenced by MineralEQ3::initThermoXML(), DebyeHuckel::initThermoXML(), TransportFactory::initTransport(), LatticeSolidPhase::installSlavePhases(), and TransportFactory::setupLiquidTransport().

void setSpeciesThermo ( SpeciesThermo * spthermo )

Install a species thermodynamic property manager.

The species thermodynamic property manager computes properties of the pure species for use in constructing solution properties. It is meant for internal use, and some classes derived from ThermoPhase may not use any species thermodynamic property manager. This method is called by function importPhase() in importCTML.cpp.

Parameters

spthermo input pointer to the species thermodynamic property manager.

Definition at line 625 of file ThermoPhase.cpp.

References ThermoPhase::m_spthermo.

Referenced by FixedChemPotSSTP::FixedChemPotSSTP(), Cantera::importPhase(), LatticeSolidPhase::installSlavePhases(), and VPSSMgrFactory::newVPSSMgr().

SpeciesThermo & speciesThermo ( int k = -1 )

virtual

Return a changeable reference to the calculation manager for species reference-state thermodynamic properties.

Parameters

k	Species id. The default is -1, meaning return the default

Definition at line 635 of file ThermoPhase.cpp.

References ThermoPhase::m_spthermo.

Referenced by PDSS_ConstVol::constructPDSSXML(), PDSS_SSVol::constructPDSSXML(), PDSS_ConstVol::initThermo(), PDSS_IdealGas::initThermo(), PDSS_IonsFromNeutral::initThermo(), PDSS_SSVol::initThermo(), VPSSMgrFactory::newVPSSMgr(), PDSS::PDSS(), and VCSnonideal::vcs_Cantera_to_vprob().

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

virtual

Initialization of a ThermoPhase object using an ctml file.

This routine is a precursor to initThermoXML(XML_Node*) routine, which does most of the work. Here we read extra information about the XML description of a phase. Regular information about elements and species and their reference state thermodynamic information have already been read at this point. For example, we do not need to call this function for ideal gas equations of state.

Parameters

inputFile	XML file containing the description of the phase
id	Optional parameter identifying the name of the phase. If none is given, the first XML phase element encountered will be used.

Definition at line 644 of file ThermoPhase.cpp.

References XML_Node::build(), Cantera::findInputFile(), Cantera::findXMLPhase(), and Cantera::importPhase().

Referenced by DebyeHuckel::DebyeHuckel(), HMWSoln::HMWSoln(), IdealGasPhase::IdealGasPhase(), IdealMolalSoln::IdealMolalSoln(), IdealSolidSolnPhase::IdealSolidSolnPhase(), LatticePhase::LatticePhase(), MargulesVPSSTP::MargulesVPSSTP(), MixedSolventElectrolyte::MixedSolventElectrolyte(), MolarityIonicVPSSTP::MolarityIonicVPSSTP(), PhaseCombo_Interaction::PhaseCombo_Interaction(), RedlichKisterVPSSTP::RedlichKisterVPSSTP(), and WaterSSTP::WaterSSTP().

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

virtual

Import and initialize a ThermoPhase object using an XML tree.

Here we read extra information about the XML description of a phase. Regular information about elements and species and their reference state thermodynamic information have already been read at this point. For example, we do not need to call this function for ideal gas equations of state. This function is called from importPhase() after the elements and the species are initialized with default ideal solution level data.

The default implementation in ThermoPhase calls the virtual function initThermo() and then sets the "state" of the phase by looking for an XML element named "state", and then interpreting its contents by calling the virtual function setStateFromXML().

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 in HMWSoln, DebyeHuckel, LatticePhase, IdealSolidSolnPhase, IdealMolalSoln, MolalityVPSSTP, MixtureFugacityTP, PhaseCombo_Interaction, IonsFromNeutralVPSSTP, MargulesVPSSTP, FixedChemPotSSTP, MixedSolventElectrolyte, electrodeElectron, RedlichKisterVPSSTP, VPStandardStateTP, RedlichKwongMFTP, MetalSHEelectrons, StoichSubstanceSSTP, WaterSSTP, MineralEQ3, IdealSolnGasVPSS, MolarityIonicVPSSTP, and PseudoBinaryVPSSTP.

Definition at line 680 of file ThermoPhase.cpp.

References XML_Node::child(), XML_Node::hasChild(), ThermoPhase::setReferenceComposition(), and ThermoPhase::setStateFromXML().

Referenced by IdealGasPhase::IdealGasPhase(), Cantera::importPhase(), StoichSubstanceSSTP::initThermoXML(), MetalSHEelectrons::initThermoXML(), VPStandardStateTP::initThermoXML(), electrodeElectron::initThermoXML(), FixedChemPotSSTP::initThermoXML(), MixtureFugacityTP::initThermoXML(), IdealSolidSolnPhase::initThermoXML(), and LatticePhase::initThermoXML().

void initThermo ( )

virtual

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

Initialize.

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 from ThermoPhase::initThermoXML(), which is called from importPhase(), just prior to returning from function importPhase().

See Also: importCTML.cpp

Reimplemented in HMWSoln, DebyeHuckel, IdealGasPhase, IdealSolidSolnPhase, LatticePhase, IdealMolalSoln, MolalityVPSSTP, SingleSpeciesTP, MixtureFugacityTP, LatticeSolidPhase, PhaseCombo_Interaction, IonsFromNeutralVPSSTP, FixedChemPotSSTP, MargulesVPSSTP, MixedSolventElectrolyte, RedlichKisterVPSSTP, VPStandardStateTP, PureFluidPhase, GibbsExcessVPSSTP, MetalSHEelectrons, RedlichKwongMFTP, StoichSubstanceSSTP, WaterSSTP, SurfPhase, MineralEQ3, StoichSubstance, IdealSolnGasVPSS, MolarityIonicVPSSTP, ConstDensityThermo, and PseudoBinaryVPSSTP.

Definition at line 721 of file ThermoPhase.cpp.

References Phase::m_kk, and ThermoPhase::xMol_Ref.

Referenced by Cantera::importPhase(), VPStandardStateTP::initThermo(), LatticeSolidPhase::initThermo(), MixtureFugacityTP::initThermo(), SingleSpeciesTP::initThermo(), and LatticePhase::initThermo().

void installSlavePhases ( Cantera::XML_Node * phaseNode )

virtual

Add in species from Slave phases.

This hook is used for cSS_CONVENTION_SLAVE phases

Parameters

phaseNode XML Element for the phase

Reimplemented in LatticeSolidPhase.

Definition at line 730 of file ThermoPhase.cpp.

Referenced by Cantera::importPhase().

virtual void setParameters	(	int	n,
		doublereal *const	c
	)

inlinevirtual

Set the equation of state parameters.

The number and meaning of these depends on the subclass.

Parameters

n	number of parameters
c	array of n coefficients

Deprecated:: Use methods specific to the derived class

Reimplemented in HMWSoln, DebyeHuckel, LatticePhase, IdealMolalSoln, SingleSpeciesTP, FixedChemPotSSTP, electrodeElectron, MetalSHEelectrons, StoichSubstanceSSTP, MineralEQ3, StoichSubstance, SurfPhase, and ConstDensityThermo.

Definition at line 1457 of file ThermoPhase.h.

References Cantera::warn_deprecated().

virtual void getParameters	(	int &	n,
		doublereal *const	c
	)		const

inlinevirtual

Get the equation of state parameters in a vector.

The number and meaning of these depends on the subclass.

Parameters

n	number of parameters
c	array of n coefficients

Deprecated:: Use methods specific to the derived class

Reimplemented in HMWSoln, DebyeHuckel, LatticePhase, IdealMolalSoln, SingleSpeciesTP, FixedChemPotSSTP, MetalSHEelectrons, StoichSubstanceSSTP, MineralEQ3, StoichSubstance, and ConstDensityThermo.

Definition at line 1471 of file ThermoPhase.h.

References Cantera::warn_deprecated().

Referenced by VCSnonideal::vcs_Cantera_to_vprob().

virtual void setParametersFromXML ( const XML_Node & eosdata )

inlinevirtual

Set equation of state parameter values from XML entries.

This method is called by function importPhase() in file importCTML.cpp when processing a phase definition in an input file. It should be overloaded in subclasses to set any parameters that are specific to that particular phase model. Note, this method is called before the phase is initialized with elements and/or species.

Parameters

eosdata An XML_Node object corresponding to the "thermo" entry for this phase in the input file.

Reimplemented in HMWSoln, DebyeHuckel, LatticePhase, IdealMolalSoln, LatticeSolidPhase, SingleSpeciesTP, FixedChemPotSSTP, electrodeElectron, MetalSHEelectrons, PureFluidPhase, VPStandardStateTP, StoichSubstanceSSTP, WaterSSTP, MineralEQ3, RedlichKwongMFTP, SurfPhase, StoichSubstance, ConstDensityThermo, IdealSolnGasVPSS, MetalPhase, EdgePhase, and SemiconductorPhase.

Definition at line 1489 of file ThermoPhase.h.

Referenced by Cantera::importPhase(), and RedlichKwongMFTP::setParametersFromXML().

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 in MolalityVPSSTP, MixtureFugacityTP, and SurfPhase.

Definition at line 751 of file ThermoPhase.cpp.

References ctml::getChildValue(), ctml::getFloat(), XML_Node::hasChild(), Phase::setDensity(), Phase::setMassFractionsByName(), Phase::setMoleFractionsByName(), ThermoPhase::setPressure(), and Phase::setTemperature().

Referenced by ThermoPhase::initThermoXML(), and MolalityVPSSTP::setStateFromXML().

virtual void getdlnActCoeffds	(	const doublereal	dTds,
		const doublereal *const	dXds,
		doublereal *	dlnActCoeffds
	)		const

inlinevirtual

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.

Parameters

dTds	Input of temperature change along the path
dXds	Input vector of changes in mole fraction along the path. length = m_kk Along the path length it must be the case that the mole fractions sum to one.
dlnActCoeffds	Output vector of the directional derivatives of the log Activity Coefficients along the path. length = m_kk units are 1/units(s). if s is a physical coordinate then the units are 1/m.

Reimplemented in PhaseCombo_Interaction, MargulesVPSSTP, MixedSolventElectrolyte, RedlichKisterVPSSTP, and IonsFromNeutralVPSSTP.

Definition at line 1520 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by IonsFromNeutralVPSSTP::getdlnActCoeffds(), and LiquidTransport::update_Grad_lnAC().

virtual void getdlnActCoeffdlnX_diag ( doublereal * dlnActCoeffdlnX_diag ) const

inlinevirtual

Get the array of ln mole fraction derivatives of the log activity coefficients - diagonal component only.

This function is a virtual method. 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 mole fraction variable that represents the standard state. This quantity is to be used in conjunction with derivatives of that mole fraction variable when the derivative of the chemical potential is taken.

units = dimensionless

Parameters

dlnActCoeffdlnX_diag Output vector of derivatives of the log Activity Coefficients wrt the mole fractions. length = m_kk

Reimplemented in PhaseCombo_Interaction, MargulesVPSSTP, MixedSolventElectrolyte, RedlichKisterVPSSTP, and IonsFromNeutralVPSSTP.

Definition at line 1542 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnX_diag().

virtual void getdlnActCoeffdlnN_diag ( doublereal * dlnActCoeffdlnN_diag ) const

inlinevirtual

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

This function is a virtual method. 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 in PhaseCombo_Interaction, MargulesVPSSTP, MixedSolventElectrolyte, RedlichKisterVPSSTP, IonsFromNeutralVPSSTP, MixtureFugacityTP, and VPStandardStateTP.

Definition at line 1563 of file ThermoPhase.h.

References ThermoPhase::err().

void getdlnActCoeffdlnN	(	const size_t	ld,
		doublereal *const	dlnActCoeffdlnN
	)

virtual

Get the array of derivatives of the log activity coefficients with respect to the log of the species mole numbers.

Implementations should take the derivative of the logarithm of the activity coefficient with respect to a species log mole number (with all other species mole numbers held constant). The default treatment in the ThermoPhase object is to set this vector to zero.

units = 1 / kmol

dlnActCoeffdlnN[ ld * k + m] will contain the derivative of log act_coeff for the m^th species with respect to the number of moles of the k^th species.

\[ \frac{d \ln(\gamma_m) }{d \ln( n_k ) }\Bigg|_{n_i} \]

Parameters

ld	Number of rows in the matrix
dlnActCoeffdlnN	Output vector of derivatives of the log Activity Coefficients. length = m_kk * m_kk

Reimplemented in MolalityVPSSTP, PhaseCombo_Interaction, MargulesVPSSTP, MixedSolventElectrolyte, RedlichKisterVPSSTP, IonsFromNeutralVPSSTP, and GibbsExcessVPSSTP.

Definition at line 803 of file ThermoPhase.cpp.

References Phase::m_kk.

std::string report ( bool show_thermo = true ) const

virtual

returns a summary of the state of the phase as a string

Parameters

show_thermo If true, extra information is printed out about the thermodynamic state of the system.

Reimplemented in MolalityVPSSTP, PureFluidPhase, MolarityIonicVPSSTP, and PseudoBinaryVPSSTP.

Definition at line 885 of file ThermoPhase.cpp.

References ThermoPhase::cp_mass(), ThermoPhase::cp_mole(), ThermoPhase::cv_mass(), ThermoPhase::cv_mole(), Phase::density(), ThermoPhase::electricPotential(), ThermoPhase::enthalpy_mass(), ThermoPhase::enthalpy_mole(), ThermoPhase::entropy_mass(), ThermoPhase::entropy_mole(), ThermoPhase::err(), Cantera::GasConstant, ThermoPhase::getChemPotentials(), Phase::getMassFractions(), Phase::getMoleFractions(), ThermoPhase::gibbs_mass(), ThermoPhase::gibbs_mole(), ThermoPhase::intEnergy_mass(), ThermoPhase::intEnergy_mole(), Phase::meanMolecularWeight(), Phase::name(), Phase::nSpecies(), ThermoPhase::pressure(), CanteraError::save(), Cantera::SmallNumber, Phase::speciesName(), and Phase::temperature().

Referenced by Cantera::operator<<().

void reportCSV ( std::ofstream & csvFile ) const

virtual

returns a summary of the state of the phase to a comma separated file.

To customize the data included in the report, derived classes should override the getCsvReportData method.

Parameters

csvFile ofstream file to print comma separated data for the phase

Definition at line 989 of file ThermoPhase.cpp.

References ThermoPhase::getCsvReportData(), Phase::getMoleFractions(), Phase::nSpecies(), Cantera::SmallNumber, and Phase::speciesName().

void getCsvReportData	(	std::vector< std::string > &	names,
		std::vector< vector_fp > &	data
	)		const

protectedvirtual

Fills names and data with the column names and species thermo properties to be included in the output of the reportCSV method.

Reimplemented in MolalityVPSSTP.

Definition at line 1023 of file ThermoPhase.cpp.

References ThermoPhase::getActivities(), ThermoPhase::getActivityCoefficients(), ThermoPhase::getChemPotentials(), Phase::getMassFractions(), Phase::getMoleFractions(), ThermoPhase::getPartialMolarCp(), ThermoPhase::getPartialMolarEnthalpies(), ThermoPhase::getPartialMolarEntropies(), ThermoPhase::getPartialMolarIntEnergies(), ThermoPhase::getPartialMolarVolumes(), and Phase::nSpecies().

Referenced by ThermoPhase::reportCSV().

doublereal err ( const std::string & msg ) const

private

Error function that gets called for unhandled cases.

Parameters

msg	String containing the message.

Definition at line 594 of file ThermoPhase.cpp.

References ThermoPhase::eosType(), and Cantera::int2str().

Member Data Documentation

SpeciesThermo* m_spthermo

protected

Pointer to the calculation manager for species reference-state thermodynamic properties.

This class is called when the reference-state thermodynamic properties of all the species in the phase needs to be evaluated.

Definition at line 1625 of file ThermoPhase.h.

Referenced by MixtureFugacityTP::_updateReferenceStateThermo(), ConstDensityThermo::_updateThermo(), SurfPhase::_updateThermo(), SingleSpeciesTP::_updateThermo(), IdealSolidSolnPhase::_updateThermo(), LatticePhase::_updateThermo(), IdealGasPhase::_updateThermo(), IdealGasPhase::cv_tr(), IdealGasPhase::cv_vib(), ConstDensityThermo::enthalpy_mole(), LatticePhase::enthalpy_mole(), RedlichKwongMFTP::entropy_mole(), IdealGasPhase::entropy_mole(), FixedChemPotSSTP::FixedChemPotSSTP(), ConstDensityThermo::getChemPotentials(), MixtureFugacityTP::getEntropy_R(), IdealGasPhase::getEntropy_R(), PureFluidPhase::getEntropy_R_ref(), MixtureFugacityTP::getGibbs_RT(), IdealGasPhase::getGibbs_RT(), PureFluidPhase::getGibbs_RT_ref(), IdealGasPhase::getPartialMolarEntropies(), MixtureFugacityTP::getPureGibbs(), IdealGasPhase::getPureGibbs(), MixtureFugacityTP::getStandardChemPotentials(), IdealGasPhase::getStandardChemPotentials(), StoichSubstance::initThermo(), PureFluidPhase::initThermo(), WaterSSTP::initThermoXML(), LatticeSolidPhase::installSlavePhases(), ConstDensityThermo::intEnergy_mole(), LatticePhase::intEnergy_mole(), ThermoPhase::maxTemp(), ThermoPhase::minTemp(), VPStandardStateTP::operator=(), ThermoPhase::operator=(), ThermoPhase::refPressure(), ThermoPhase::setSpeciesThermo(), ThermoPhase::speciesThermo(), and ThermoPhase::~ThermoPhase().

std::vector<const XML_Node*> m_speciesData

protected

Vector of pointers to the species databases.

This is used to access data needed to construct the transport manager and other properties later in the initialization process. We create a copy of the XML_Node data read in here. Therefore, we own this data.

Definition at line 1635 of file ThermoPhase.h.

Referenced by LatticeSolidPhase::installSlavePhases(), ThermoPhase::operator=(), ThermoPhase::saveSpeciesData(), ThermoPhase::speciesData(), and ThermoPhase::~ThermoPhase().

doublereal m_phi

protected

Stored value of the electric potential for this phase.

Units are Volts

Definition at line 1641 of file ThermoPhase.h.

Referenced by ThermoPhase::electricPotential(), ThermoPhase::operator=(), and ThermoPhase::setElectricPotential().

vector_fp m_lambdaRRT

protected

Vector of element potentials.

Length equal to number of elements.

Definition at line 1645 of file ThermoPhase.h.

Referenced by ThermoPhase::getElementPotentials(), ThermoPhase::operator=(), and ThermoPhase::setElementPotentials().

bool m_hasElementPotentials

protected

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

Definition at line 1649 of file ThermoPhase.h.

Referenced by ThermoPhase::getElementPotentials(), ThermoPhase::operator=(), and ThermoPhase::setElementPotentials().

bool m_chargeNeutralityNecessary

protected

Boolean indicating whether a charge neutrality condition is a necessity.

Note, the charge neutrality condition is not a necessity for ideal gas phases. There may be a net charge in those phases, because the NASA polynomials for ionized species in Ideal gases take this condition into account. However, liquid phases usually require charge neutrality in order for their derived thermodynamics to be valid.

Definition at line 1659 of file ThermoPhase.h.

Referenced by ThermoPhase::chargeNeutralityNecessary(), MolalityVPSSTP::MolalityVPSSTP(), and ThermoPhase::operator=().

int m_ssConvention

protected

Contains the standard state convention.

Definition at line 1662 of file ThermoPhase.h.

Referenced by ThermoPhase::operator=(), and ThermoPhase::standardStateConvention().

std::vector<doublereal> xMol_Ref

protected

Reference Mole Fraction Composition.

Occasionally, the need arises to find a safe mole fraction vector to initialize the object to. This contains such a vector. The algorithm will pick up the mole fraction vector that is applied from the state xml file in the input file

Definition at line 1671 of file ThermoPhase.h.

Referenced by ThermoPhase::getReferenceComposition(), ThermoPhase::initThermo(), and ThermoPhase::setReferenceComposition().

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

Public Member Functions

Protected Member Functions

Protected Attributes

Private Member Functions

Setting the State

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation