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...

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

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

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

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

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

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

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

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

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

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...

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

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...

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...

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

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

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

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

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

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

Setting the State
These methods set all or part of the thermodynamic state.
virtual void	setPressure (doublereal p)
	Set the internally stored pressure (Pa) at constant temperature and composition. More...

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, const compositionMap &x)
	Set the temperature (K), pressure (Pa), and mole fractions. More...

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Critical State Properties.
These methods are only implemented by subclasses that implement liquid-vapor equations of state.
virtual doublereal	critTemperature () const
	Critical temperature (K). More...

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

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

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

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

Saturation Properties.
These methods are only implemented by subclasses that implement full liquid-vapor equations of state.
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)
virtual bool	addSpecies (shared_ptr< Species > spec)

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

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

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

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

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

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

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

virtual void	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...

virtual void	invalidateCache ()
	Invalidate any cached values which are normally updated only when a change in state is detected. 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, doublereal threshold=-1e-14) const
	returns a summary of the state of the phase as a string More...

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

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

	Phase (const Phase &)=delete

Phase &	operator= (const Phase &)=delete

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

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

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

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

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

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

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

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

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

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

virtual double	size (size_t k) const

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

vector_fp	m_lambdaRRT
	Vector of element potentials. 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...

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

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

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

size_t	m_ndim
	Dimensionality of the phase. More...

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

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

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

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

Private Member Functions
void	setState_HPorUV (doublereal h, doublereal p, doublereal tol=1e-9, bool doUV=false)
	Carry out work in HP and UV calculations. More...

void	setState_SPorSV (double s, double p, double tol=1e-9, 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 93 of file ThermoPhase.h.

Constructor & Destructor Documentation

◆ ThermoPhase()

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 27 of file ThermoPhase.cpp.

Member Function Documentation

◆ type()

virtual std::string type ( ) const

inlinevirtual

String indicating the thermodynamic model implemented.

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

Reimplemented in HMWSoln, DebyeHuckel, PhaseCombo_Interaction, IdealGasPhase, LatticePhase, MargulesVPSSTP, MixedSolventElectrolyte, RedlichKisterVPSSTP, FixedChemPotSSTP, StoichSubstance, SurfPhase, WaterSSTP, MineralEQ3, LatticeSolidPhase, IdealMolalSoln, IonsFromNeutralVPSSTP, MixtureFugacityTP, IdealSolidSolnPhase, MolarityIonicVPSSTP, SingleSpeciesTP, RedlichKwongMFTP, IdealSolnGasVPSS, EdgePhase, PureFluidPhase, ConstDensityThermo, MaskellSolidSolnPhase, and MetalPhase.

Definition at line 108 of file ThermoPhase.h.

Referenced by Kinetics::addPhase(), IdealGasReactor::setThermoMgr(), and IdealGasConstPressureReactor::setThermoMgr().

◆ refPressure()

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 116 of file ThermoPhase.h.

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

Referenced by MixtureFugacityTP::_updateReferenceStateThermo(), IdealSolidSolnPhase::addSpecies(), IdealGasPhase::addSpecies(), LatticePhase::addSpecies(), ConstDensityThermo::enthalpy_mole(), RedlichKwongMFTP::entropy_mole(), IdealGasPhase::entropy_mole(), ConstDensityThermo::getChemPotentials(), RedlichKwongMFTP::getChemPotentials(), MixtureFugacityTP::getEntropy_R(), IdealGasPhase::getEntropy_R(), PureFluidPhase::getEntropy_R_ref(), MixtureFugacityTP::getGibbs_RT(), IdealGasPhase::getGibbs_RT(), PureFluidPhase::getGibbs_RT_ref(), RedlichKwongMFTP::getPartialMolarEntropies(), IdealGasPhase::getPartialMolarEntropies(), MixtureFugacityTP::getPureGibbs(), IdealGasPhase::getPureGibbs(), MixtureFugacityTP::getStandardChemPotentials(), IdealGasPhase::getStandardChemPotentials(), MixtureFugacityTP::getStandardVolumes_ref(), ChemEquil::initialize(), StoichSubstance::initThermo(), IdealSolnGasVPSS::setToEquilState(), and RedlichKwongMFTP::setToEquilState().

◆ minTemp()

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, and PureFluidPhase.

Definition at line 131 of file ThermoPhase.h.

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

Referenced by MultiPhase::addPhase(), ChemEquil::equilibrate(), IonGasTransport::fitDiffCoeffs(), TransportFactory::setupLiquidTransport(), and TransportFactory::setupSolidTransport().

◆ Hf298SS()

doublereal Hf298SS ( const size_t 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: the current value of the Heat of Formation at 298K and 1 bar

Definition at line 146 of file ThermoPhase.h.

References ThermoPhase::m_spthermo, and MultiSpeciesThermo::reportOneHf298().

Referenced by Reactor::addSensitivitySpeciesEnthalpy().

◆ modifyOneHf298SS()

virtual void modifyOneHf298SS	(	const size_t	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

Reimplemented in LatticeSolidPhase.

Definition at line 161 of file ThermoPhase.h.

References ThermoPhase::invalidateCache(), ThermoPhase::m_spthermo, and MultiSpeciesThermo::modifyOneHf298().

Referenced by Reactor::applySensitivity().

◆ resetHf298()

void resetHf298 ( const size_t k = npos )

virtual

Restore the original heat of formation of one or more species.

Resets changes made by modifyOneHf298SS(). If the species index is not specified, the heats of formation for all species are restored.

Reimplemented in LatticeSolidPhase.

Definition at line 44 of file ThermoPhase.cpp.

References ThermoPhase::invalidateCache(), ThermoPhase::m_spthermo, Cantera::npos, Phase::nSpecies(), and MultiSpeciesThermo::resetHf298().

Referenced by Reactor::resetSensitivity().

◆ maxTemp()

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, and PureFluidPhase.

Definition at line 184 of file ThermoPhase.h.

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

Referenced by MultiPhase::addPhase(), ChemEquil::equilibrate(), IonGasTransport::fitDiffCoeffs(), TransportFactory::setupLiquidTransport(), and TransportFactory::setupSolidTransport().

◆ chargeNeutralityNecessary()

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 196 of file ThermoPhase.h.

References ThermoPhase::m_chargeNeutralityNecessary.

Referenced by Cantera::chargeNeutralityElement().

◆ enthalpy_mole()

virtual doublereal enthalpy_mole ( ) const

inlinevirtual

Molar enthalpy. Units: J/kmol.

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

Definition at line 205 of file ThermoPhase.h.

Referenced by ThermoPhase::enthalpy_mass(), ThermoPhase::gibbs_mole(), and ThermoPhase::intEnergy_mole().

◆ intEnergy_mole()

virtual doublereal intEnergy_mole ( ) const

inlinevirtual

Molar internal energy. Units: J/kmol.

Reimplemented in SurfPhase, LatticeSolidPhase, IdealMolalSoln, SingleSpeciesTP, PureFluidPhase, and MetalPhase.

Definition at line 210 of file ThermoPhase.h.

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

Referenced by ThermoPhase::intEnergy_mass().

◆ entropy_mole()

virtual doublereal entropy_mole ( ) const

inlinevirtual

Molar entropy. Units: J/kmol/K.

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

Definition at line 215 of file ThermoPhase.h.

Referenced by ThermoPhase::entropy_mass(), and ThermoPhase::gibbs_mole().

◆ gibbs_mole()

virtual doublereal gibbs_mole ( ) const

inlinevirtual

Molar Gibbs function. Units: J/kmol.

Reimplemented in HMWSoln, DebyeHuckel, LatticeSolidPhase, IdealMolalSoln, IdealSolidSolnPhase, IonsFromNeutralVPSSTP, SingleSpeciesTP, PureFluidPhase, and MetalPhase.

Definition at line 220 of file ThermoPhase.h.

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

Referenced by ThermoPhase::gibbs_mass().

◆ cp_mole()

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, SurfPhase, IdealMolalSoln, IdealSolidSolnPhase, IonsFromNeutralVPSSTP, SingleSpeciesTP, IdealSolnGasVPSS, RedlichKwongMFTP, PureFluidPhase, MetalPhase, and ConstDensityThermo.

Definition at line 225 of file ThermoPhase.h.

Referenced by ThermoPhase::cp_mass().

◆ cv_mole()

virtual doublereal cv_mole ( ) const

inlinevirtual

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

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

Definition at line 230 of file ThermoPhase.h.

Referenced by ThermoPhase::cv_mass().

◆ pressure()

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 IdealGasPhase, LatticePhase, SurfPhase, LatticeSolidPhase, MetalSHEelectrons, FixedChemPotSSTP, StoichSubstance, IdealSolidSolnPhase, WaterSSTP, VPStandardStateTP, MineralEQ3, RedlichKwongMFTP, MaskellSolidSolnPhase, PureFluidPhase, MetalPhase, and ConstDensityThermo.

Definition at line 245 of file ThermoPhase.h.

Referenced by MultiPhase::addPhase(), ChemEquil::equilibrate(), ChemEquil::estimateElementPotentials(), Reactor::evalEqs(), HighPressureGasTransport::getBinaryDiffCoeffs(), MixtureFugacityTP::getEntropy_R(), MixtureFugacityTP::getGibbs_RT(), MultiTransport::getMassFluxes(), IonGasTransport::getMixDiffCoeffs(), IonGasTransport::getMobilities(), HighPressureGasTransport::getMultiDiffCoeffs(), MixtureFugacityTP::getPureGibbs(), MixtureFugacityTP::getStandardChemPotentials(), MixtureFugacityTP::getStandardVolumes(), Reactor::initialize(), ThermoPhase::intEnergy_mole(), ChemEquil::setInitialMoles(), ReactorBase::setThermoMgr(), ImplicitSurfChem::solvePseudoSteadyStateProblem(), ReactorBase::syncState(), SimpleTransport::update_C(), LiquidTransport::update_C(), and MixtureFugacityTP::z().

◆ isothermalCompressibility()

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 IdealGasPhase, IdealMolalSoln, MetalSHEelectrons, FixedChemPotSSTP, StoichSubstance, WaterSSTP, MineralEQ3, PureFluidPhase, and IdealSolnGasVPSS.

Definition at line 260 of file ThermoPhase.h.

Referenced by HMWSoln::cv_mole().

◆ thermalExpansionCoeff()

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 IdealGasPhase, IdealMolalSoln, MetalSHEelectrons, FixedChemPotSSTP, StoichSubstance, WaterSSTP, MineralEQ3, and PureFluidPhase.

Definition at line 271 of file ThermoPhase.h.

◆ setElectricPotential()

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 294 of file ThermoPhase.h.

References ThermoPhase::m_phi.

◆ electricPotential()

doublereal electricPotential ( ) const

inline

Returns the electric potential of this phase (V).

Units are Volts (which are Joules/coulomb)

Definition at line 302 of file ThermoPhase.h.

References ThermoPhase::m_phi.

Referenced by InterfaceKinetics::_update_rates_phi(), and ThermoPhase::getElectrochemPotentials().

◆ activityConvention()

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 55 of file ThermoPhase.cpp.

References Cantera::cAC_CONVENTION_MOLAR.

Referenced by vcs_MultiPhaseEquil::reportCSV().

◆ standardStateConvention()

int standardStateConvention ( ) const

virtual

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

Currently, there are two standard state conventions:

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

Reimplemented in LatticeSolidPhase, MixtureFugacityTP, and VPStandardStateTP.

Definition at line 60 of file ThermoPhase.cpp.

References ThermoPhase::m_ssConvention.

Referenced by Cantera::importPhase().

◆ getActivityConcentrations()

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, MolalityVPSSTP, LatticeSolidPhase, IdealSolidSolnPhase, IdealMolalSoln, MetalSHEelectrons, SurfPhase, FixedChemPotSSTP, StoichSubstance, MineralEQ3, GibbsExcessVPSSTP, RedlichKwongMFTP, IdealSolnGasVPSS, PureFluidPhase, MetalPhase, ConstDensityThermo, and MaskellSolidSolnPhase.

Definition at line 370 of file ThermoPhase.h.

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

◆ standardConcentration()

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, LatticePhase, LatticeSolidPhase, MolalityVPSSTP, IdealSolidSolnPhase, IdealMolalSoln, MetalSHEelectrons, SurfPhase, FixedChemPotSSTP, StoichSubstance, MineralEQ3, GibbsExcessVPSSTP, RedlichKwongMFTP, IdealSolnGasVPSS, MetalPhase, PureFluidPhase, ConstDensityThermo, and MaskellSolidSolnPhase.

Definition at line 391 of file ThermoPhase.h.

Referenced by InterfaceKinetics::buildSurfaceArrhenius(), ThermoPhase::getActivities(), ThermoPhase::logStandardConc(), and InterfaceKinetics::updateExchangeCurrentQuantities().

◆ 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 LatticePhase, LatticeSolidPhase, MetalSHEelectrons, SurfPhase, FixedChemPotSSTP, StoichSubstance, MineralEQ3, GibbsExcessVPSSTP, MetalPhase, and MaskellSolidSolnPhase.

Definition at line 65 of file ThermoPhase.cpp.

References ThermoPhase::standardConcentration().

Referenced by AqueousKinetics::getEquilibriumConstants(), AqueousKinetics::updateKc(), and InterfaceKinetics::updateMu0().

◆ getActivities()

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, SingleSpeciesTP, and PureFluidPhase.

Definition at line 70 of file ThermoPhase.cpp.

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

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

◆ getActivityCoefficients()

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, PhaseCombo_Interaction, IdealSolidSolnPhase, LatticeSolidPhase, MixedSolventElectrolyte, GibbsExcessVPSSTP, RedlichKwongMFTP, IonsFromNeutralVPSSTP, IdealSolnGasVPSS, SingleSpeciesTP, MaskellSolidSolnPhase, and ConstDensityThermo.

Definition at line 420 of file ThermoPhase.h.

References Phase::m_kk.

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

◆ getLnActivityCoefficients()

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 RedlichKisterVPSSTP, MargulesVPSSTP, and MolarityIonicVPSSTP.

Definition at line 78 of file ThermoPhase.cpp.

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

◆ getChemPotentials_RT()

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, MixtureFugacityTP, SingleSpeciesTP, MaskellSolidSolnPhase, and VPStandardStateTP.

Definition at line 448 of file ThermoPhase.h.

◆ getChemPotentials()

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, PhaseCombo_Interaction, IdealSolidSolnPhase, IdealMolalSoln, LatticeSolidPhase, RedlichKisterVPSSTP, MargulesVPSSTP, MixedSolventElectrolyte, SurfPhase, RedlichKwongMFTP, IonsFromNeutralVPSSTP, SingleSpeciesTP, IdealSolnGasVPSS, MaskellSolidSolnPhase, MolarityIonicVPSSTP, PureFluidPhase, MetalPhase, and ConstDensityThermo.

Definition at line 461 of file ThermoPhase.h.

Referenced by ChemEquil::estimateElementPotentials(), VPStandardStateTP::getChemPotentials_RT(), MixtureFugacityTP::getChemPotentials_RT(), MolalityVPSSTP::getCsvReportData(), ThermoPhase::getCsvReportData(), BulkKinetics::getDeltaGibbs(), ThermoPhase::getElectrochemPotentials(), and vcs_MultiPhaseEquil::reportCSV().

◆ getElectrochemPotentials()

void getElectrochemPotentials ( doublereal * mu ) const

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 86 of file ThermoPhase.cpp.

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

Referenced by InterfaceKinetics::getDeltaElectrochemPotentials().

◆ getPartialMolarEnthalpies()

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, PhaseCombo_Interaction, IdealSolidSolnPhase, IdealMolalSoln, LatticeSolidPhase, RedlichKisterVPSSTP, MargulesVPSSTP, MixedSolventElectrolyte, SurfPhase, IonsFromNeutralVPSSTP, RedlichKwongMFTP, SingleSpeciesTP, IdealSolnGasVPSS, MolarityIonicVPSSTP, MaskellSolidSolnPhase, and PureFluidPhase.

Definition at line 487 of file ThermoPhase.h.

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

◆ getPartialMolarEntropies()

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, PhaseCombo_Interaction, IdealSolidSolnPhase, IdealMolalSoln, LatticeSolidPhase, RedlichKisterVPSSTP, MargulesVPSSTP, MixedSolventElectrolyte, SurfPhase, IonsFromNeutralVPSSTP, SingleSpeciesTP, RedlichKwongMFTP, MolarityIonicVPSSTP, IdealSolnGasVPSS, MaskellSolidSolnPhase, and PureFluidPhase.

Definition at line 497 of file ThermoPhase.h.

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

◆ getPartialMolarIntEnergies()

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, SingleSpeciesTP, IdealSolnGasVPSS, and PureFluidPhase.

Definition at line 507 of file ThermoPhase.h.

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

◆ getPartialMolarCp()

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, PhaseCombo_Interaction, IdealSolidSolnPhase, IdealMolalSoln, LatticeSolidPhase, RedlichKisterVPSSTP, MargulesVPSSTP, MixedSolventElectrolyte, SurfPhase, SingleSpeciesTP, MolarityIonicVPSSTP, RedlichKwongMFTP, IdealSolnGasVPSS, MaskellSolidSolnPhase, and PureFluidPhase.

Definition at line 518 of file ThermoPhase.h.

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

◆ getPartialMolarVolumes()

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, PhaseCombo_Interaction, IdealSolidSolnPhase, IdealMolalSoln, LatticeSolidPhase, RedlichKisterVPSSTP, MargulesVPSSTP, MixedSolventElectrolyte, FixedChemPotSSTP, GibbsExcessVPSSTP, SurfPhase, SingleSpeciesTP, MolarityIonicVPSSTP, RedlichKwongMFTP, IdealSolnGasVPSS, MaskellSolidSolnPhase, and PureFluidPhase.

Definition at line 528 of file ThermoPhase.h.

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

◆ getStandardChemPotentials()

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, StoichSubstance, FixedChemPotSSTP, SurfPhase, MineralEQ3, MixtureFugacityTP, WaterSSTP, MaskellSolidSolnPhase, PureFluidPhase, VPStandardStateTP, MetalPhase, and ConstDensityThermo.

Definition at line 546 of file ThermoPhase.h.

Referenced by SingleSpeciesTP::getChemPotentials(), SingleSpeciesTP::getChemPotentials_RT(), BulkKinetics::getDeltaSSGibbs(), InterfaceKinetics::getDeltaSSGibbs(), AqueousKinetics::getEquilibriumConstants(), GasKinetics::getEquilibriumConstants(), vcs_MultiPhaseEquil::reportCSV(), InterfaceKinetics::updateExchangeCurrentQuantities(), AqueousKinetics::updateKc(), GasKinetics::updateKc(), and InterfaceKinetics::updateMu0().

◆ getEnthalpy_RT()

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, MetalSHEelectrons, FixedChemPotSSTP, StoichSubstance, MineralEQ3, MixtureFugacityTP, WaterSSTP, PureFluidPhase, VPStandardStateTP, ConstDensityThermo, and MetalPhase.

Definition at line 556 of file ThermoPhase.h.

Referenced by BulkKinetics::getDeltaSSEnthalpy(), InterfaceKinetics::getDeltaSSEnthalpy(), and SingleSpeciesTP::getPartialMolarEnthalpies().

◆ getEntropy_R()

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, MetalSHEelectrons, FixedChemPotSSTP, StoichSubstance, MineralEQ3, MixtureFugacityTP, WaterSSTP, PureFluidPhase, VPStandardStateTP, ConstDensityThermo, and MetalPhase.

Definition at line 566 of file ThermoPhase.h.

Referenced by BulkKinetics::getDeltaSSEntropy(), InterfaceKinetics::getDeltaSSEntropy(), and SingleSpeciesTP::getPartialMolarEntropies().

◆ getGibbs_RT()

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

Definition at line 576 of file ThermoPhase.h.

Referenced by SingleSpeciesTP::getPureGibbs().

◆ getPureGibbs()

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, SurfPhase, MixtureFugacityTP, SingleSpeciesTP, MaskellSolidSolnPhase, VPStandardStateTP, and ConstDensityThermo.

Definition at line 587 of file ThermoPhase.h.

◆ getIntEnergy_RT()

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, MetalSHEelectrons, FixedChemPotSSTP, StoichSubstance, MineralEQ3, MixtureFugacityTP, WaterSSTP, and VPStandardStateTP.

Definition at line 597 of file ThermoPhase.h.

Referenced by SingleSpeciesTP::getPartialMolarIntEnergies().

◆ getCp_R()

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

Definition at line 608 of file ThermoPhase.h.

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

◆ getStandardVolumes()

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 LatticePhase, IdealGasPhase, IdealSolidSolnPhase, SurfPhase, FixedChemPotSSTP, MixtureFugacityTP, SingleSpeciesTP, and VPStandardStateTP.

Definition at line 620 of file ThermoPhase.h.

◆ getEnthalpy_RT_ref()

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.

Parameters

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

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

Definition at line 635 of file ThermoPhase.h.

◆ getGibbs_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 LatticePhase, IdealGasPhase, IdealSolidSolnPhase, LatticeSolidPhase, SurfPhase, MixtureFugacityTP, FixedChemPotSSTP, VPStandardStateTP, SingleSpeciesTP, WaterSSTP, and PureFluidPhase.

Definition at line 646 of file ThermoPhase.h.

◆ getGibbs_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.

Parameters

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

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

Definition at line 657 of file ThermoPhase.h.

◆ getEntropy_R_ref()

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, WaterSSTP, and PureFluidPhase.

Definition at line 668 of file ThermoPhase.h.

◆ getIntEnergy_RT_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, MetalSHEelectrons, FixedChemPotSSTP, StoichSubstance, and MineralEQ3.

Definition at line 679 of file ThermoPhase.h.

◆ getCp_R_ref()

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, SurfPhase, MixtureFugacityTP, FixedChemPotSSTP, VPStandardStateTP, SingleSpeciesTP, and WaterSSTP.

Definition at line 691 of file ThermoPhase.h.

Referenced by HighPressureGasTransport::thermalConductivity(), and MultiTransport::updateThermal_T().

◆ getStandardVolumes_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 703 of file ThermoPhase.h.

◆ enthalpy_mass()

doublereal enthalpy_mass ( ) const

inline

Specific enthalpy. Units: J/kg.

Definition at line 714 of file ThermoPhase.h.

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

Referenced by ChemEquil::equilibrate(), Reactor::initialize(), SingleSpeciesTP::setState_HP(), ReactorBase::setThermoMgr(), and ReactorBase::syncState().

◆ intEnergy_mass()

doublereal intEnergy_mass ( ) const

inline

Specific internal energy. Units: J/kg.

Definition at line 719 of file ThermoPhase.h.

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

Referenced by ChemEquil::equilibrate(), Reactor::getState(), Reactor::initialize(), SingleSpeciesTP::setState_UV(), ReactorBase::setThermoMgr(), and ReactorBase::syncState().

◆ entropy_mass()

doublereal entropy_mass ( ) const

inline

Specific entropy. Units: J/kg/K.

Definition at line 724 of file ThermoPhase.h.

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

Referenced by ChemEquil::equilibrate(), SingleSpeciesTP::setState_SP(), and SingleSpeciesTP::setState_SV().

◆ gibbs_mass()

doublereal gibbs_mass ( ) const

inline

Specific Gibbs function. Units: J/kg.

Definition at line 729 of file ThermoPhase.h.

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

◆ cp_mass()

doublereal cp_mass ( ) const

inline

Specific heat at constant pressure. Units: J/kg/K.

Definition at line 734 of file ThermoPhase.h.

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

Referenced by UnityLewisTransport::getMixDiffCoeffs(), UnityLewisTransport::getMixDiffCoeffsMass(), SingleSpeciesTP::setState_HP(), SingleSpeciesTP::setState_SP(), and StFlow::updateThermo().

◆ cv_mass()

doublereal cv_mass ( ) const

inline

Specific heat at constant volume. Units: J/kg/K.

Definition at line 739 of file ThermoPhase.h.

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

Referenced by SingleSpeciesTP::setState_SV(), and SingleSpeciesTP::setState_UV().

◆ RT()

doublereal RT ( ) const

inline

Return the Gas Constant multiplied by the current temperature.

The units are Joules kmol-1

Definition at line 748 of file ThermoPhase.h.

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

◆ setPressure()

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 are held constant during this process.

Parameters

p	input Pressure (Pa)

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

Definition at line 770 of file ThermoPhase.h.

Referenced by ChemEquil::calcEmoles(), ThermoPhase::setState_conditional_TP(), SingleSpeciesTP::setState_HP(), ThermoPhase::setState_PX(), ThermoPhase::setState_PY(), SingleSpeciesTP::setState_SP(), ThermoPhase::setState_TP(), and ThermoPhase::setStateFromXML().

◆ setState_TPX() [1/3]

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 MixtureFugacityTP.

Definition at line 95 of file ThermoPhase.cpp.

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

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

◆ setState_TPX() [2/3]

void setState_TPX	(	doublereal	t,
		doublereal	p,
		const 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

Definition at line 101 of file ThermoPhase.cpp.

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

◆ setState_TPX() [3/3]

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

Definition at line 107 of file ThermoPhase.cpp.

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

◆ setState_TPY() [1/3]

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.

Definition at line 113 of file ThermoPhase.cpp.

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

◆ setState_TPY() [2/3]

void setState_TPY	(	doublereal	t,
		doublereal	p,
		const 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

Definition at line 119 of file ThermoPhase.cpp.

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

◆ setState_TPY() [3/3]

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

Definition at line 125 of file ThermoPhase.cpp.

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

◆ setState_TP()

void setState_TP	(	doublereal	t,
		doublereal	p
	)

virtual

Set the temperature (K) and pressure (Pa)

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

Parameters

t	Temperature (K)
p	Pressure (Pa)

Reimplemented in MixtureFugacityTP, and VPStandardStateTP.

Definition at line 131 of file ThermoPhase.cpp.

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

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

◆ setState_PX()

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.

Definition at line 173 of file ThermoPhase.cpp.

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

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

◆ setState_PY()

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.

Definition at line 179 of file ThermoPhase.cpp.

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

◆ setState_HP()

void setState_HP	(	double	h,
		double	p,
		double	tol = `1e-9`
	)

virtual

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

Parameters

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

Reimplemented in SingleSpeciesTP, and PureFluidPhase.

Definition at line 185 of file ThermoPhase.cpp.

References ThermoPhase::setState_HPorUV().

Referenced by FlowReactor::updateState().

◆ setState_UV()

void setState_UV	(	double	u,
		double	v,
		double	tol = `1e-9`
	)

virtual

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

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

Parameters

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

Reimplemented in SingleSpeciesTP, and PureFluidPhase.

Definition at line 190 of file ThermoPhase.cpp.

References ThermoPhase::setState_HPorUV().

◆ setState_SP()

void setState_SP	(	double	s,
		double	p,
		double	tol = `1e-9`
	)

virtual

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

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

Parameters

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

Reimplemented in SingleSpeciesTP, and PureFluidPhase.

Definition at line 394 of file ThermoPhase.cpp.

References ThermoPhase::setState_SPorSV().

◆ setState_SV()

void setState_SV	(	double	s,
		double	v,
		double	tol = `1e-9`
	)

virtual

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

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

Parameters

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

Reimplemented in SingleSpeciesTP, and PureFluidPhase.

Definition at line 399 of file ThermoPhase.cpp.

References ThermoPhase::setState_SPorSV().

◆ setState_ST()

virtual void setState_ST	(	double	s,
		double	t,
		double	tol = `1e-9`
	)

inlinevirtual

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

This function fixes the internal state of the phase so that the specific entropy and temperature have the value of the input parameters. This base class function will throw an exception if not overridden.

Parameters

s	specific entropy (J/kg/K)
t	temperature (K)
tol	Optional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated.

Reimplemented in PureFluidPhase.

Definition at line 946 of file ThermoPhase.h.

◆ setState_TV()

virtual void setState_TV	(	double	t,
		double	v,
		double	tol = `1e-9`
	)

inlinevirtual

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

This function fixes the internal state of the phase so that the temperature and specific volume have the value of the input parameters. This base class function will throw an exception if not overridden.

Parameters

t	temperature (K)
v	specific volume (m^3/kg)
tol	Optional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated.

Reimplemented in PureFluidPhase.

Definition at line 962 of file ThermoPhase.h.

◆ setState_PV()

virtual void setState_PV	(	double	p,
		double	v,
		double	tol = `1e-9`
	)

inlinevirtual

Set the pressure (Pa) and specific volume (m^3/kg).

This function fixes the internal state of the phase so that the pressure and specific volume have the value of the input parameters. This base class function will throw an exception if not overridden.

Parameters

p	pressure (Pa)
v	specific volume (m^3/kg)
tol	Optional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated.

Reimplemented in PureFluidPhase.

Definition at line 978 of file ThermoPhase.h.

◆ setState_UP()

virtual void setState_UP	(	double	u,
		double	p,
		double	tol = `1e-9`
	)

inlinevirtual

Set the specific internal energy (J/kg) and pressure (Pa).

This function fixes the internal state of the phase so that the specific internal energy and pressure have the value of the input parameters. This base class function will throw an exception if not overridden.

Parameters

u	specific internal energy (J/kg)
p	pressure (Pa)
tol	Optional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated.

Reimplemented in PureFluidPhase.

Definition at line 994 of file ThermoPhase.h.

◆ setState_VH()

virtual void setState_VH	(	double	v,
		double	h,
		double	tol = `1e-9`
	)

inlinevirtual

Set the specific volume (m^3/kg) and the specific enthalpy (J/kg)

This function fixes the internal state of the phase so that the specific volume and the specific enthalpy have the value of the input parameters. This base class function will throw an exception if not overridden.

Parameters

v	specific volume (m^3/kg)
h	specific enthalpy (J/kg)
tol	Optional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated.

Reimplemented in PureFluidPhase.

Definition at line 1010 of file ThermoPhase.h.

◆ setState_TH()

virtual void setState_TH	(	double	t,
		double	h,
		double	tol = `1e-9`
	)

inlinevirtual

Set the temperature (K) and the specific enthalpy (J/kg)

This function fixes the internal state of the phase so that the temperature and specific enthalpy have the value of the input parameters. This base class function will throw an exception if not overridden.

Parameters

t	temperature (K)
h	specific enthalpy (J/kg)
tol	Optional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated.

Reimplemented in PureFluidPhase.

Definition at line 1026 of file ThermoPhase.h.

◆ setState_SH()

virtual void setState_SH	(	double	s,
		double	h,
		double	tol = `1e-9`
	)

inlinevirtual

Set the specific entropy (J/kg/K) and the specific enthalpy (J/kg)

This function fixes the internal state of the phase so that the temperature and pressure have the value of the input parameters. This base class function will throw an exception if not overridden.

Parameters

s	specific entropy (J/kg/K)
h	specific enthalpy (J/kg)
tol	Optional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated.

Reimplemented in PureFluidPhase.

Definition at line 1042 of file ThermoPhase.h.

◆ setState_RP()

virtual void setState_RP	(	doublereal	rho,
		doublereal	p
	)

inlinevirtual

Set the density (kg/m**3) and pressure (Pa) at constant 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 temperature that will yield the desired input pressure and density. The composition is held constant during this process.

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

Parameters

rho	Density (kg/m^3)
p	Pressure (Pa)

Reimplemented in IdealGasPhase.

Definition at line 1059 of file ThermoPhase.h.

Referenced by ThermoPhase::setState_RPX(), and ThermoPhase::setState_RPY().

◆ setState_RPX() [1/3]

void setState_RPX	(	doublereal	rho,
		doublereal	p,
		const doublereal *	x
	)

virtual

Set the density (kg/m**3), pressure (Pa) and mole fractions.

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

Parameters

rho	Density (kg/m^3)
p	Pressure (Pa)
x	Vector of mole fractions. Length is equal to m_kk.

Definition at line 137 of file ThermoPhase.cpp.

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

◆ setState_RPX() [2/3]

void setState_RPX	(	doublereal	rho,
		doublereal	p,
		const compositionMap &	x
	)

virtual

Set the density (kg/m**3), pressure (Pa) and mole fractions.

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

Parameters

rho	Density (kg/m^3)
p	Pressure (Pa)
x	Composition map of mole fractions. Species not in the composition map are assumed to have zero mole fraction

Definition at line 143 of file ThermoPhase.cpp.

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

◆ setState_RPX() [3/3]

void setState_RPX	(	doublereal	rho,
		doublereal	p,
		const std::string &	x
	)

virtual

Set the density (kg/m**3), pressure (Pa) and mole fractions.

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

Parameters

rho	Density (kg/m^3)
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

Definition at line 149 of file ThermoPhase.cpp.

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

◆ setState_RPY() [1/3]

void setState_RPY	(	doublereal	rho,
		doublereal	p,
		const doublereal *	y
	)

virtual

Set the density (kg/m**3), pressure (Pa) and mass fractions.

Note, the mass fractions are set first before the density and pressure are set. Setting the pressure may involve the solution of a nonlinear equation.

Parameters

rho	Density (kg/m^3)
p	Pressure (Pa)
y	Vector of mole fractions. Length is equal to m_kk.

Definition at line 155 of file ThermoPhase.cpp.

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

◆ setState_RPY() [2/3]

void setState_RPY	(	doublereal	rho,
		doublereal	p,
		const compositionMap &	y
	)

virtual

Set the density (kg/m**3), pressure (Pa) and mass fractions.

Note, the mass fractions are set first before the density and pressure are set. Setting the pressure may involve the solution of a nonlinear equation.

Parameters

rho	Density (kg/m^3)
p	Pressure (Pa)
y	Composition map of mole fractions. Species not in the composition map are assumed to have zero mole fraction

Definition at line 161 of file ThermoPhase.cpp.

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

◆ setState_RPY() [3/3]

void setState_RPY	(	doublereal	rho,
		doublereal	p,
		const std::string &	y
	)

virtual

Set the density (kg/m**3), pressure (Pa) and mass fractions.

Note, the mass fractions are set first before the density and pressure are set. Setting the pressure may involve the solution of a nonlinear equation.

Parameters

rho	Density (kg/m^3)
p	Pressure (Pa)
y	String containing a composition map of the mole fractions. Species not in the composition map are assumed to have zero mole fraction

Definition at line 167 of file ThermoPhase.cpp.

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

◆ setState_HPorUV()

void setState_HPorUV	(	doublereal	h,
		doublereal	p,
		doublereal	tol = `1e-9`,
		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. Important for some applications where numerical Jacobians are being calculated.
doUV	True if solving for UV, false for HP.

Definition at line 203 of file ThermoPhase.cpp.

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

◆ setState_SPorSV()

void setState_SPorSV	(	double	s,
		double	p,
		double	tol = `1e-9`,
		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. Important for some applications where numerical Jacobians are being calculated.
doSV	True if solving for SV, false for SP.

Definition at line 404 of file ThermoPhase.cpp.

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

◆ setState_conditional_TP()

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 195 of file ThermoPhase.cpp.

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

◆ critTemperature()

virtual doublereal critTemperature ( ) const

inlinevirtual

Critical temperature (K).

Reimplemented in WaterSSTP, RedlichKwongMFTP, and PureFluidPhase.

Definition at line 1270 of file ThermoPhase.h.

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

◆ critPressure()

virtual doublereal critPressure ( ) const

inlinevirtual

Critical pressure (Pa).

Reimplemented in WaterSSTP, RedlichKwongMFTP, and PureFluidPhase.

Definition at line 1275 of file ThermoPhase.h.

Referenced by MixtureFugacityTP::psatEst().

◆ critVolume()

virtual doublereal critVolume ( ) const

inlinevirtual

Critical volume (m3/kmol).

Reimplemented in RedlichKwongMFTP.

Definition at line 1280 of file ThermoPhase.h.

◆ critCompressibility()

virtual doublereal critCompressibility ( ) const

inlinevirtual

Critical compressibility (unitless).

Reimplemented in RedlichKwongMFTP.

Definition at line 1285 of file ThermoPhase.h.

◆ critDensity()

virtual doublereal critDensity ( ) const

inlinevirtual

Critical density (kg/m3).

Reimplemented in WaterSSTP, RedlichKwongMFTP, and PureFluidPhase.

Definition at line 1290 of file ThermoPhase.h.

Referenced by MixtureFugacityTP::phaseState().

◆ satTemperature()

virtual doublereal satTemperature ( doublereal p ) const

inlinevirtual

Return the saturation temperature given the pressure.

Parameters

p	Pressure (Pa)

Reimplemented in PureFluidPhase.

Definition at line 1307 of file ThermoPhase.h.

◆ satPressure()

virtual doublereal satPressure ( doublereal t )

inlinevirtual

Return the saturation pressure given the temperature.

Parameters

t	Temperature (Kelvin)

Reimplemented in HMWSoln, MixtureFugacityTP, WaterSSTP, and PureFluidPhase.

Definition at line 1315 of file ThermoPhase.h.

Referenced by HighPressureGasTransport::viscosity().

◆ vaporFraction()

virtual doublereal vaporFraction ( ) const

inlinevirtual

Return the fraction of vapor at the current conditions.

Reimplemented in WaterSSTP, and PureFluidPhase.

Definition at line 1320 of file ThermoPhase.h.

◆ setState_Tsat()

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 PureFluidPhase.

Definition at line 1329 of file ThermoPhase.h.

◆ setState_Psat()

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 PureFluidPhase.

Definition at line 1338 of file ThermoPhase.h.

◆ addSpecies()

bool addSpecies ( shared_ptr< Species > spec )

virtual

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

Reimplemented from Phase.

Reimplemented in DebyeHuckel, LatticePhase, IdealGasPhase, IdealSolidSolnPhase, MolalityVPSSTP, LatticeSolidPhase, IdealMolalSoln, MixtureFugacityTP, SurfPhase, IonsFromNeutralVPSSTP, VPStandardStateTP, SingleSpeciesTP, GibbsExcessVPSSTP, RedlichKwongMFTP, IdealSolnGasVPSS, and ConstDensityThermo.

Definition at line 611 of file ThermoPhase.cpp.

References Phase::addSpecies(), MultiSpeciesThermo::install_STIT(), Phase::m_kk, and ThermoPhase::m_spthermo.

Referenced by ConstDensityThermo::addSpecies(), SingleSpeciesTP::addSpecies(), SurfPhase::addSpecies(), MixtureFugacityTP::addSpecies(), LatticeSolidPhase::addSpecies(), IdealSolidSolnPhase::addSpecies(), IdealGasPhase::addSpecies(), LatticePhase::addSpecies(), and Cantera::importPhase().

◆ modifySpecies()

void modifySpecies	(	size_t	k,
		shared_ptr< Species >	spec
	)

virtual

Modify the thermodynamic data associated with a species.

The species name, elemental composition, and type of thermo parameterization must be unchanged. If there are Kinetics objects that depend on this phase, Kinetics::invalidateCache() should be called on those objects after calling this function.

Reimplemented from Phase.

Definition at line 625 of file ThermoPhase.cpp.

References ThermoPhase::m_spthermo, MultiSpeciesThermo::modifySpecies(), Phase::modifySpecies(), and Phase::speciesName().

◆ saveSpeciesData()

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.

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 641 of file ThermoPhase.cpp.

References ThermoPhase::m_speciesData.

Referenced by FixedChemPotSSTP::FixedChemPotSSTP().

◆ speciesData()

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 649 of file ThermoPhase.cpp.

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

Referenced by TransportFactory::setupLiquidTransport().

◆ speciesThermo()

MultiSpeciesThermo & 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 577 of file ThermoPhase.cpp.

References ThermoPhase::m_spthermo.

◆ initThermoFile()

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

virtual

Initialize a ThermoPhase object using a ctml file.

Used to implement constructors for derived classes which take a a CTML filename and phase name as arguments.

Parameters

inputFile	XML file containing the description of the phase
id	Optional parameter identifying the name of the phase. If blank, the first XML phase element encountered will be used.

Definition at line 582 of file ThermoPhase.cpp.

References Cantera::findXMLPhase(), Cantera::get_XML_File(), and Cantera::importPhase().

Referenced by FixedChemPotSSTP::FixedChemPotSSTP(), IdealGasPhase::IdealGasPhase(), IdealMolalSoln::IdealMolalSoln(), IdealSolidSolnPhase::IdealSolidSolnPhase(), IonsFromNeutralVPSSTP::IonsFromNeutralVPSSTP(), LatticePhase::LatticePhase(), MargulesVPSSTP::MargulesVPSSTP(), MetalSHEelectrons::MetalSHEelectrons(), MixedSolventElectrolyte::MixedSolventElectrolyte(), PhaseCombo_Interaction::PhaseCombo_Interaction(), RedlichKisterVPSSTP::RedlichKisterVPSSTP(), RedlichKwongMFTP::RedlichKwongMFTP(), StoichSubstance::StoichSubstance(), SurfPhase::SurfPhase(), and WaterSSTP::WaterSSTP().

◆ initThermoXML()

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, IdealSolidSolnPhase, PhaseCombo_Interaction, IdealMolalSoln, RedlichKisterVPSSTP, MargulesVPSSTP, MetalSHEelectrons, FixedChemPotSSTP, MixedSolventElectrolyte, StoichSubstance, MineralEQ3, RedlichKwongMFTP, MolarityIonicVPSSTP, IdealSolnGasVPSS, and MaskellSolidSolnPhase.

Definition at line 595 of file ThermoPhase.cpp.

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

Referenced by MaskellSolidSolnPhase::initThermoXML(), IdealSolnGasVPSS::initThermoXML(), MolarityIonicVPSSTP::initThermoXML(), RedlichKwongMFTP::initThermoXML(), StoichSubstance::initThermoXML(), FixedChemPotSSTP::initThermoXML(), MetalSHEelectrons::initThermoXML(), MargulesVPSSTP::initThermoXML(), RedlichKisterVPSSTP::initThermoXML(), IdealMolalSoln::initThermoXML(), PhaseCombo_Interaction::initThermoXML(), IdealSolidSolnPhase::initThermoXML(), and HMWSoln::initThermoXML().

◆ initThermo()

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

Reimplemented in HMWSoln, DebyeHuckel, MolalityVPSSTP, PhaseCombo_Interaction, LatticeSolidPhase, IdealMolalSoln, RedlichKisterVPSSTP, MargulesVPSSTP, MixedSolventElectrolyte, StoichSubstance, IonsFromNeutralVPSSTP, VPStandardStateTP, WaterSSTP, MolarityIonicVPSSTP, PureFluidPhase, and IdealSolnGasVPSS.

Definition at line 602 of file ThermoPhase.cpp.

References Phase::m_kk, ThermoPhase::m_spthermo, and MultiSpeciesThermo::ready().

Referenced by FixedChemPotSSTP::FixedChemPotSSTP(), WaterSSTP::initThermo(), VPStandardStateTP::initThermo(), StoichSubstance::initThermo(), and LatticeSolidPhase::initThermo().

◆ setParameters()

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

Reimplemented in LatticePhase, MetalSHEelectrons, FixedChemPotSSTP, StoichSubstance, SurfPhase, MineralEQ3, and ConstDensityThermo.

Definition at line 1444 of file ThermoPhase.h.

◆ getParameters()

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

Reimplemented in LatticePhase, MetalSHEelectrons, FixedChemPotSSTP, StoichSubstance, MineralEQ3, and ConstDensityThermo.

Definition at line 1454 of file ThermoPhase.h.

◆ setParametersFromXML()

virtual void setParametersFromXML ( const XML_Node & eosdata )

inlinevirtual

Set equation of state parameter values from XML entries.

This method is called by function importPhase() 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 LatticePhase, LatticeSolidPhase, MetalSHEelectrons, FixedChemPotSSTP, StoichSubstance, SurfPhase, IonsFromNeutralVPSSTP, MineralEQ3, WaterSSTP, RedlichKwongMFTP, PureFluidPhase, IdealSolnGasVPSS, ConstDensityThermo, MetalPhase, and EdgePhase.

Definition at line 1468 of file ThermoPhase.h.

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

◆ setStateFromXML()

void setStateFromXML ( const XML_Node & state )

virtual

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

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

Parameters

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

Reimplemented in MolalityVPSSTP, MixtureFugacityTP, and SurfPhase.

Definition at line 658 of file ThermoPhase.cpp.

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

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

◆ invalidateCache()

void invalidateCache ( )

virtual

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

Reimplemented from Phase.

Reimplemented in MixtureFugacityTP, and VPStandardStateTP.

Definition at line 683 of file ThermoPhase.cpp.

References Phase::invalidateCache(), and ThermoPhase::m_tlast.

Referenced by VPStandardStateTP::invalidateCache(), MixtureFugacityTP::invalidateCache(), ThermoPhase::modifyOneHf298SS(), LatticeSolidPhase::modifyOneHf298SS(), ThermoPhase::resetHf298(), and LatticeSolidPhase::resetHf298().

◆ getdlnActCoeffds()

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, RedlichKisterVPSSTP, MixedSolventElectrolyte, and IonsFromNeutralVPSSTP.

Definition at line 1500 of file ThermoPhase.h.

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

◆ getdlnActCoeffdlnX_diag()

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.

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, RedlichKisterVPSSTP, MixedSolventElectrolyte, and IonsFromNeutralVPSSTP.

Definition at line 1520 of file ThermoPhase.h.

Referenced by IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnX_diag().

◆ getdlnActCoeffdlnN_diag()

virtual void getdlnActCoeffdlnN_diag ( doublereal * dlnActCoeffdlnN_diag ) const

inlinevirtual

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

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

units = dimensionless

Parameters

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

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

Definition at line 1540 of file ThermoPhase.h.

◆ getdlnActCoeffdlnN()

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, RedlichKisterVPSSTP, MixedSolventElectrolyte, IonsFromNeutralVPSSTP, and GibbsExcessVPSSTP.

Definition at line 763 of file ThermoPhase.cpp.

References Phase::m_kk.

◆ report()

std::string report	(	bool	show_thermo = `true`,
		doublereal	threshold = `-1e-14`
	)		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.
threshold	Show information about species with mole fractions greater than threshold.

Reimplemented in MolalityVPSSTP, MolarityIonicVPSSTP, and PureFluidPhase.

Definition at line 827 of file ThermoPhase.cpp.

References Phase::name().

Referenced by Cantera::operator<<().

◆ reportCSV()

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 920 of file ThermoPhase.cpp.

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

◆ getCsvReportData()

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 952 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().

Member Data Documentation

◆ m_spthermo

MultiSpeciesThermo 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 1607 of file ThermoPhase.h.

Referenced by MixtureFugacityTP::_updateReferenceStateThermo(), MaskellSolidSolnPhase::_updateThermo(), ConstDensityThermo::_updateThermo(), SingleSpeciesTP::_updateThermo(), SurfPhase::_updateThermo(), IdealGasPhase::_updateThermo(), IdealSolidSolnPhase::_updateThermo(), LatticePhase::_updateThermo(), ThermoPhase::addSpecies(), ThermoPhase::Hf298SS(), ThermoPhase::initThermo(), VPStandardStateTP::installPDSS(), ThermoPhase::maxTemp(), ThermoPhase::minTemp(), ThermoPhase::modifyOneHf298SS(), ThermoPhase::modifySpecies(), ThermoPhase::refPressure(), ThermoPhase::resetHf298(), and ThermoPhase::speciesThermo().

◆ m_speciesData

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 1615 of file ThermoPhase.h.

Referenced by ThermoPhase::saveSpeciesData(), and ThermoPhase::speciesData().

◆ m_phi

doublereal m_phi

protected

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

Definition at line 1618 of file ThermoPhase.h.

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

◆ m_lambdaRRT

vector_fp m_lambdaRRT

protected

Vector of element potentials.

Length equal to number of elements.

Deprecated:: To be removed after Cantera 2.4.

Definition at line 1622 of file ThermoPhase.h.

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

◆ m_hasElementPotentials

bool m_hasElementPotentials

protected

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

Deprecated:: To be removed after Cantera 2.4.

Definition at line 1627 of file ThermoPhase.h.

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

◆ m_chargeNeutralityNecessary

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 1637 of file ThermoPhase.h.

Referenced by ThermoPhase::chargeNeutralityNecessary().

◆ m_ssConvention

int m_ssConvention

protected

Contains the standard state convention.

Definition at line 1640 of file ThermoPhase.h.

Referenced by ThermoPhase::standardStateConvention().

◆ m_tlast

doublereal m_tlast

mutableprotected

last value of the temperature processed by reference state

Definition at line 1643 of file ThermoPhase.h.

Referenced by VPStandardStateTP::_updateStandardStateThermo(), ConstDensityThermo::_updateThermo(), SingleSpeciesTP::_updateThermo(), SurfPhase::_updateThermo(), LatticeSolidPhase::_updateThermo(), IdealSolidSolnPhase::_updateThermo(), LatticePhase::_updateThermo(), FixedChemPotSSTP::FixedChemPotSSTP(), ThermoPhase::invalidateCache(), and VPStandardStateTP::updateStandardStateThermo().

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

Public Member Functions

Protected Member Functions

Protected Attributes

Private Member Functions

Detailed Description

Constructor & Destructor Documentation

◆ ThermoPhase()

Member Function Documentation

◆ type()

◆ refPressure()

◆ minTemp()

◆ Hf298SS()

◆ modifyOneHf298SS()

◆ resetHf298()

◆ maxTemp()

◆ chargeNeutralityNecessary()

◆ enthalpy_mole()

◆ intEnergy_mole()

◆ entropy_mole()

◆ gibbs_mole()

◆ cp_mole()

◆ cv_mole()

◆ pressure()

◆ isothermalCompressibility()

◆ thermalExpansionCoeff()

◆ setElectricPotential()

◆ electricPotential()

◆ activityConvention()

◆ standardStateConvention()

◆ getActivityConcentrations()

◆ standardConcentration()

◆ logStandardConc()

◆ getActivities()

◆ getActivityCoefficients()

◆ getLnActivityCoefficients()

◆ getChemPotentials_RT()

◆ getChemPotentials()

◆ getElectrochemPotentials()

◆ getPartialMolarEnthalpies()

◆ getPartialMolarEntropies()

◆ getPartialMolarIntEnergies()

◆ getPartialMolarCp()

◆ getPartialMolarVolumes()

◆ getStandardChemPotentials()

◆ getEnthalpy_RT()

◆ getEntropy_R()

◆ getGibbs_RT()

◆ getPureGibbs()

◆ getIntEnergy_RT()

◆ getCp_R()

◆ getStandardVolumes()

◆ getEnthalpy_RT_ref()

◆ getGibbs_RT_ref()

◆ getGibbs_ref()

◆ getEntropy_R_ref()

◆ getIntEnergy_RT_ref()

◆ getCp_R_ref()

◆ getStandardVolumes_ref()

◆ enthalpy_mass()

◆ intEnergy_mass()

◆ entropy_mass()

◆ gibbs_mass()

◆ cp_mass()

◆ cv_mass()

◆ RT()

◆ setPressure()

◆ setState_TPX() [1/3]

◆ setState_TPX() [2/3]

◆ setState_TPX() [3/3]

◆ setState_TPY() [1/3]

◆ setState_TPY() [2/3]

◆ setState_TPY() [3/3]

◆ setState_TP()

◆ setState_PX()

◆ setState_PY()

◆ setState_HP()

◆ setState_UV()

◆ setState_SP()

◆ setState_SV()

◆ setState_ST()