MetalPhase Class Reference

Class MetalPhase represents electrons in a metal. More...

#include <MetalPhase.h>

Inheritance diagram for MetalPhase:

Collaboration diagram for MetalPhase:

Public Member Functions
virtual std::string	type () const
	String indicating the thermodynamic model implemented. More...
virtual bool	isCompressible () const
	Return whether phase represents a compressible substance. More...
virtual doublereal	enthalpy_mole () const
	Molar enthalpy. Units: J/kmol. More...
virtual doublereal	intEnergy_mole () const
	Molar internal energy. Units: J/kmol. More...
virtual doublereal	entropy_mole () const
	Molar entropy. Units: J/kmol/K. More...
virtual doublereal	gibbs_mole () const
	Molar Gibbs function. Units: J/kmol. More...
virtual doublereal	cp_mole () const
	Molar heat capacity at constant pressure. Units: J/kmol/K. More...
virtual doublereal	cv_mole () const
	Molar heat capacity at constant volume. Units: J/kmol/K. More...
virtual void	setPressure (doublereal pres)
	Set the internally stored pressure (Pa) at constant temperature and composition. More...
virtual doublereal	pressure () const
	Return the thermodynamic pressure (Pa). More...
virtual void	getChemPotentials (doublereal *mu) const
	Get the species chemical potentials. Units: J/kmol. 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	getStandardChemPotentials (doublereal *mu0) 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	getActivityConcentrations (doublereal *c) const
	This method returns an array of generalized concentrations. More...
virtual void	getPartialMolarEnthalpies (doublereal *h) const
	Returns an array of partial molar enthalpies for the species in the mixture. More...
virtual Units	standardConcentrationUnits () const
	Returns the units of the "standard concentration" for this phase. 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	initThermo ()
	Initialize the ThermoPhase object after all species have been set up. More...
virtual void	getParameters (AnyMap &phaseNode) const
	Store the parameters of a ThermoPhase object such that an identical one could be reconstructed using the newPhase(AnyMap&) function. More...
virtual void	setParametersFromXML (const XML_Node &eosdata)
	Set equation of state parameter values from XML entries. More...
Public Member Functions inherited from ThermoPhase
	ThermoPhase ()
	Constructor. More...
doublereal	RT () const
	Return the Gas Constant multiplied by the current temperature. More...
double	equivalenceRatio () const
	Compute the equivalence ratio for the current mixture from available oxygen and required oxygen. More...
virtual bool	isIdeal () const
	Boolean indicating whether phase is ideal. More...
virtual std::string	phaseOfMatter () const
	String indicating the mechanical phase of the matter in this Phase. More...
virtual doublereal	refPressure () const
	Returns the reference pressure in Pa. More...
virtual doublereal	minTemp (size_t k=npos) const
	Minimum temperature for which the thermodynamic data for the species or phase are valid. More...
doublereal	Hf298SS (const size_t k) const
	Report the 298 K Heat of Formation of the standard state of one species (J kmol-1) More...
virtual void	modifyOneHf298SS (const size_t k, const doublereal Hf298New)
	Modify the value of the 298 K Heat of Formation of one species in the phase (J kmol-1) More...
virtual void	resetHf298 (const size_t k=npos)
	Restore the original heat of formation of one or more species. More...
virtual doublereal	maxTemp (size_t k=npos) const
	Maximum temperature for which the thermodynamic data for the species are valid. More...
bool	chargeNeutralityNecessary () const
	Returns the chargeNeutralityNecessity boolean. More...
virtual doublereal	isothermalCompressibility () const
	Returns the isothermal compressibility. Units: 1/Pa. More...
virtual doublereal	thermalExpansionCoeff () const
	Return the volumetric thermal expansion coefficient. Units: 1/K. More...
void	setElectricPotential (doublereal v)
	Set the electric potential of this phase (V). More...
doublereal	electricPotential () const
	Returns the electric potential of this phase (V). More...
virtual int	activityConvention () const
	This method returns the convention used in specification of the activities, of which there are currently two, molar- and molality-based conventions. More...
virtual 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	getActivities (doublereal *a) const
	Get the array of non-dimensional activities at the current solution temperature, pressure, and solution concentration. More...
virtual void	getActivityCoefficients (doublereal *ac) const
	Get the array of non-dimensional molar-based activity coefficients at the current solution temperature, pressure, and solution concentration. More...
virtual void	getLnActivityCoefficients (doublereal *lnac) const
	Get the array of non-dimensional molar-based ln activity coefficients at the current solution temperature, pressure, and solution concentration. More...
virtual void	getChemPotentials_RT (doublereal *mu) const
	Get the array of non-dimensional species chemical potentials These are partial molar Gibbs free energies. More...
void	getElectrochemPotentials (doublereal *mu) const
	Get the species electrochemical potentials. More...
virtual void	getPartialMolarEntropies (doublereal *sbar) const
	Returns an array of partial molar entropies of the species in the solution. More...
virtual void	getPartialMolarIntEnergies (doublereal *ubar) const
	Return an array of partial molar internal energies for the species in the mixture. More...
virtual void	getPartialMolarCp (doublereal *cpbar) const
	Return an array of partial molar heat capacities for the species in the mixture. More...
virtual void	getPartialMolarVolumes (doublereal *vbar) const
	Return an array of partial molar volumes for the species in the mixture. More...
virtual void	getGibbs_RT (doublereal *grt) const
	Get the nondimensional Gibbs functions for the species in their standard states at the current T and P of the solution. More...
virtual void	getPureGibbs (doublereal *gpure) const
	Get the Gibbs functions for the standard state of the species at the current T and P of the solution. More...
virtual void	getIntEnergy_RT (doublereal *urt) const
	Returns the vector of nondimensional Internal Energies of the standard state species at the current T and P of the solution. More...
virtual void	getCp_R (doublereal *cpr) const
	Get the nondimensional Heat Capacities at constant pressure for the species standard states at the current T and P of the solution. More...
virtual void	getStandardVolumes (doublereal *vol) const
	Get the molar volumes of the species standard states at the current T and P of the solution. More...
virtual void	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...
doublereal	enthalpy_mass () const
	Specific enthalpy. Units: J/kg. More...
doublereal	intEnergy_mass () const
	Specific internal energy. Units: J/kg. More...
doublereal	entropy_mass () const
	Specific entropy. Units: J/kg/K. More...
doublereal	gibbs_mass () const
	Specific Gibbs function. Units: J/kg. More...
doublereal	cp_mass () const
	Specific heat at constant pressure. Units: J/kg/K. More...
doublereal	cv_mass () const
	Specific heat at constant volume. Units: J/kg/K. More...
virtual void	setState_TPX (doublereal t, doublereal p, const 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...
virtual void	setState (const AnyMap &state)
	Set the state using an AnyMap containing any combination of properties supported by the thermodynamic model. More...
void	setMixtureFraction (double mixFrac, const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar)
	Set the mixture composition according to the mixture fraction = kg fuel / (kg oxidizer + kg fuel) More...
void	setMixtureFraction (double mixFrac, const std::string &fuelComp, const std::string &oxComp, ThermoBasis basis=ThermoBasis::molar)
	Set the mixture composition according to the mixture fraction = kg fuel / (kg oxidizer + kg fuel) More...
void	setMixtureFraction (double mixFrac, const compositionMap &fuelComp, const compositionMap &oxComp, ThermoBasis basis=ThermoBasis::molar)
	Set the mixture composition according to the mixture fraction = kg fuel / (kg oxidizer + kg fuel) More...
double	mixtureFraction (const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar, const std::string &element="Bilger") const
	Compute the mixture fraction = kg fuel / (kg oxidizer + kg fuel) for the current mixture given fuel and oxidizer compositions. More...
double	mixtureFraction (const std::string &fuelComp, const std::string &oxComp, ThermoBasis basis=ThermoBasis::molar, const std::string &element="Bilger") const
	Compute the mixture fraction = kg fuel / (kg oxidizer + kg fuel) for the current mixture given fuel and oxidizer compositions. More...
double	mixtureFraction (const compositionMap &fuelComp, const compositionMap &oxComp, ThermoBasis basis=ThermoBasis::molar, const std::string &element="Bilger") const
	Compute the mixture fraction = kg fuel / (kg oxidizer + kg fuel) for the current mixture given fuel and oxidizer compositions. More...
void	setEquivalenceRatio (double phi, const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar)
	Set the mixture composition according to the equivalence ratio. More...
void	setEquivalenceRatio (double phi, const std::string &fuelComp, const std::string &oxComp, ThermoBasis basis=ThermoBasis::molar)
	Set the mixture composition according to the equivalence ratio. More...
void	setEquivalenceRatio (double phi, const compositionMap &fuelComp, const compositionMap &oxComp, ThermoBasis basis=ThermoBasis::molar)
	Set the mixture composition according to the equivalence ratio. More...
double	equivalenceRatio (const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar) const
	Compute the equivalence ratio for the current mixture given the compositions of fuel and oxidizer. More...
double	equivalenceRatio (const std::string &fuelComp, const std::string &oxComp, ThermoBasis basis=ThermoBasis::molar) const
	Compute the equivalence ratio for the current mixture given the compositions of fuel and oxidizer. More...
double	equivalenceRatio (const compositionMap &fuelComp, const compositionMap &oxComp, ThermoBasis basis=ThermoBasis::molar) const
	Compute the equivalence ratio for the current mixture given the compositions of fuel and oxidizer. More...
double	stoichAirFuelRatio (const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar) const
	Compute the stoichiometric air to fuel ratio (kg oxidizer / kg fuel) given fuel and oxidizer compositions. More...
double	stoichAirFuelRatio (const std::string &fuelComp, const std::string &oxComp, ThermoBasis basis=ThermoBasis::molar) const
	Compute the stoichiometric air to fuel ratio (kg oxidizer / kg fuel) given fuel and oxidizer compositions. More...
double	stoichAirFuelRatio (const compositionMap &fuelComp, const compositionMap &oxComp, ThermoBasis basis=ThermoBasis::molar) const
	Compute the stoichiometric air to fuel ratio (kg oxidizer / kg fuel) given fuel and oxidizer compositions. More...
void	equilibrate (const std::string &XY, const std::string &solver="auto", double rtol=1e-9, int max_steps=50000, int max_iter=100, int estimate_equil=0, int log_level=0)
	Equilibrate a ThermoPhase object. More...
virtual void	setToEquilState (const doublereal *mu_RT)
	This method is used by the ChemEquil equilibrium solver. More...
virtual bool	compatibleWithMultiPhase () const
	Indicates whether this phase type can be used with class MultiPhase for equilibrium calculations. More...
virtual doublereal	critTemperature () const
	Critical temperature (K). More...
virtual doublereal	critPressure () const
	Critical pressure (Pa). More...
virtual doublereal	critVolume () const
	Critical volume (m3/kmol). More...
virtual doublereal	critCompressibility () const
	Critical compressibility (unitless). More...
virtual doublereal	critDensity () const
	Critical density (kg/m3). More...
virtual doublereal	satTemperature (doublereal p) const
	Return the saturation temperature given the pressure. More...
virtual doublereal	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...
void	setState_TPQ (double T, double P, double Q)
	Set the temperature, pressure, and vapor fraction (quality). More...
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 const MultiSpeciesThermo &	speciesThermo (int k=-1) const
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	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	setParameters (const AnyMap &phaseNode, const AnyMap &rootNode=AnyMap())
	Set equation of state parameters from an AnyMap phase description. More...
AnyMap	parameters (bool withInput=true) const
	Returns the parameters of a ThermoPhase object such that an identical one could be reconstructed using the newPhase(AnyMap&) function. More...
virtual void	getSpeciesParameters (const std::string &name, AnyMap &speciesNode) const
	Get phase-specific parameters of a Species object such that an identical one could be reconstructed and added to this phase. More...
const AnyMap &	input () const
	Access input data associated with the phase description. More...
AnyMap &	input ()
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...
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)
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...
virtual bool	isPure () const
	Return whether phase represents a pure (single species) substance. More...
virtual bool	hasPhaseTransition () const
	Return whether phase represents a substance with phase transitions. More...
virtual std::map< std::string, size_t >	nativeState () const
	Return a map of properties defining the native state of a substance. More...
virtual std::vector< std::string >	fullStates () const
	Return a vector containing full states defining a phase. More...
virtual std::vector< std::string >	partialStates () const
	Return a vector of settable partial property sets within a phase. More...
virtual size_t	stateSize () const
	Return size of vector defining internal state of the phase. More...
void	saveState (vector_fp &state) const
	Save the current internal state of the phase. More...
virtual 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...
virtual 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...
void	getCharges (double *charges) const
	Copy the vector of species charges into array charges. 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 double *	moleFractdivMMW () const
	Returns a const pointer to the start of the moleFraction/MW array. More...
doublereal	charge (size_t k) const
	Dimensionless electrical charge of a single molecule of species k The charge is normalized by the the magnitude of the electron charge. More...
doublereal	chargeDensity () const
	Charge density [C/m^3]. More...
size_t	nDim () const
	Returns the number of spatial dimensions (1, 2, or 3) More...
void	setNDim (size_t ndim)
	Set the number of spatial dimensions (1, 2, or 3). More...
virtual bool	ready () const
	Returns a bool indicating whether the object is ready for use. More...
int	stateMFNumber () const
	Return the State Mole Fraction Number. More...
bool	caseSensitiveSpecies () const
	Returns true if case sensitive species names are enforced. More...
void	setCaseSensitiveSpecies (bool cflag=true)
	Set flag that determines whether case sensitive species are enforced in look-up operations, for example speciesIndex. More...
virtual void	setRoot (std::shared_ptr< Solution > root)
	Set root Solution holding all phase information. More...
vector_fp	getCompositionFromMap (const compositionMap &comp) const
	Converts a compositionMap to a vector with entries for each species Species that are not specified are set to zero in the vector. More...
void	massFractionsToMoleFractions (const double *Y, double *X) const
	Converts a mixture composition from mole fractions to mass fractions. More...
void	moleFractionsToMassFractions (const double *X, double *Y) const
	Converts a mixture composition from mass fractions to mole fractions. 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...
double	moleFraction (size_t k) const
	Return the mole fraction of a single species. More...
double	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...
double	massFraction (size_t k) const
	Return the mass fraction of a single species. More...
double	massFraction (const std::string &name) const
	Return the mass fraction of a single species. More...
void	getMoleFractions (double *const x) const
	Get the species mole fraction vector. More...
virtual void	setMoleFractions (const double *const x)
	Set the mole fractions to the specified values. More...
virtual void	setMoleFractions_NoNorm (const double *const x)
	Set the mole fractions to the specified values without normalizing. More...
void	getMassFractions (double *const y) const
	Get the species mass fractions. More...
const double *	massFractions () const
	Return a const pointer to the mass fraction array. More...
virtual void	setMassFractions (const double *const y)
	Set the mass fractions to the specified values and normalize them. More...
virtual void	setMassFractions_NoNorm (const double *const y)
	Set the mass fractions to the specified values without normalizing. More...
void	getConcentrations (double *const c) const
	Get the species concentrations (kmol/m^3). More...
double	concentration (const size_t k) const
	Concentration of species k. More...
virtual void	setConcentrations (const double *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	temperature () const
	Temperature (K). More...
virtual double	electronTemperature () const
	Electron Temperature (K) More...
virtual double	density () const
	Density (kg/m^3). More...
double	molarDensity () const
	Molar density (kmol/m^3). More...
double	molarVolume () const
	Molar volume (m^3/kmol). More...
virtual void	setDensity (const double density_)
	Set the internally stored density (kg/m^3) of the phase. More...
virtual void	setMolarDensity (const double molarDensity)
	Set the internally stored molar density (kmol/m^3) of the phase. More...
virtual void	setTemperature (double temp)
	Set the internally stored temperature of the phase (K). More...
virtual void	setElectronTemperature (double etemp)
	Set the internally stored electron 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...
void	addSpeciesAlias (const std::string &name, const std::string &alias)
	Add a species alias (that is, a user-defined alternative species name). More...
virtual std::vector< std::string >	findIsomers (const compositionMap &compMap) const
	Return a vector with isomers names matching a given composition map. More...
virtual std::vector< std::string >	findIsomers (const std::string &comp) const
	Return a vector with isomers names matching a given composition string. 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...

Private Attributes
doublereal	m_press

Additional Inherited Members
Protected Member Functions inherited from ThermoPhase
virtual void	getCsvReportData (std::vector< std::string > &names, std::vector< vector_fp > &data) const
	Fills names and data with the column names and species thermo properties to be included in the output of the reportCSV method. More...
Protected Member Functions inherited from Phase
void	assertCompressible (const std::string &setter) const
	Ensure that phase is compressible. More...
void	assignDensity (const double density_)
	Set the internally stored constant density (kg/m^3) of the phase. More...
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 inherited from ThermoPhase
MultiSpeciesThermo	m_spthermo
	Pointer to the calculation manager for species reference-state thermodynamic properties. More...
AnyMap	m_input
	Data supplied via setParameters. 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...
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...
bool	m_caseSensitiveSpecies
	Flag determining whether case sensitive species names are enforced. More...

Detailed Description

Class MetalPhase represents electrons in a metal.

Definition at line 22 of file MetalPhase.h.

Constructor & Destructor Documentation

MetalPhase()

MetalPhase ( )

inline

Definition at line 25 of file MetalPhase.h.

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 from ThermoPhase.

Definition at line 29 of file MetalPhase.h.

isCompressible()

virtual bool isCompressible ( ) const

inlinevirtual

Return whether phase represents a compressible substance.

Reimplemented from Phase.

Definition at line 33 of file MetalPhase.h.

enthalpy_mole()

virtual doublereal enthalpy_mole ( ) const

inlinevirtual

Molar enthalpy. Units: J/kmol.

Reimplemented from ThermoPhase.

Definition at line 37 of file MetalPhase.h.

intEnergy_mole()

virtual doublereal intEnergy_mole ( ) const

inlinevirtual

Molar internal energy. Units: J/kmol.

Reimplemented from ThermoPhase.

Definition at line 40 of file MetalPhase.h.

entropy_mole()

virtual doublereal entropy_mole ( ) const

inlinevirtual

Molar entropy. Units: J/kmol/K.

Reimplemented from ThermoPhase.

Definition at line 43 of file MetalPhase.h.

gibbs_mole()

virtual doublereal gibbs_mole ( ) const

inlinevirtual

Molar Gibbs function. Units: J/kmol.

Reimplemented from ThermoPhase.

Definition at line 46 of file MetalPhase.h.

cp_mole()

virtual doublereal cp_mole ( ) const

inlinevirtual

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

Reimplemented from ThermoPhase.

Definition at line 49 of file MetalPhase.h.

cv_mole()

virtual doublereal cv_mole ( ) const

inlinevirtual

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

Reimplemented from ThermoPhase.

Definition at line 52 of file MetalPhase.h.

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 either density or pressure. Therefore, this function may either solve for the density that will yield the desired input pressure or set an independent variable. The temperature and composition are held constant during this process.

Parameters

p	input Pressure (Pa)

Reimplemented from Phase.

Definition at line 56 of file MetalPhase.h.

pressure()

virtual doublereal pressure ( ) const

inlinevirtual

Return the thermodynamic pressure (Pa).

This method must be overloaded in derived classes. Within Cantera, the independent variable is either density or pressure. If the state is defined by temperature, density, and mass fractions, this method should use these values to implement the mechanical equation of state \( P(T, \rho, Y_1, \dots, Y_K) \). Alternatively, it returns a stored value.

Reimplemented from Phase.

Definition at line 59 of file MetalPhase.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 from ThermoPhase.

Definition at line 63 of file MetalPhase.h.

References Phase::nSpecies().

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 from ThermoPhase.

Definition at line 69 of file MetalPhase.h.

References Phase::nSpecies().

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 from ThermoPhase.

Definition at line 75 of file MetalPhase.h.

References Phase::nSpecies().

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 from ThermoPhase.

Definition at line 81 of file MetalPhase.h.

References Phase::nSpecies().

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 from ThermoPhase.

Definition at line 87 of file MetalPhase.h.

References Phase::nSpecies().

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 from ThermoPhase.

Definition at line 92 of file MetalPhase.h.

References Phase::nSpecies().

standardConcentrationUnits()

virtual Units standardConcentrationUnits ( ) const

inlinevirtual

Returns the units of the "standard concentration" for this phase.

These are the units of the values returned by the functions getActivityConcentrations() and standardConcentration(), which can vary between different ThermoPhase-derived classes, or change within a single class depending on input options. See the documentation for standardConcentration() for the derived class for specific details.

Reimplemented from ThermoPhase.

Definition at line 98 of file MetalPhase.h.

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 (that is, 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 (such as 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 from ThermoPhase.

Definition at line 102 of file MetalPhase.h.

logStandardConc()

virtual doublereal logStandardConc ( size_t  k = 0 ) const

inlinevirtual

Natural logarithm of the standard concentration of the kth species.

Parameters

k	index of the species (defaults to zero)

Reimplemented from ThermoPhase.

Definition at line 106 of file MetalPhase.h.

initThermo()

virtual void initThermo ( )

inlinevirtual

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. Derived classes which do override this function should call their parent class's implementation of this function as their last action.

When importing a CTML phase description, this method is called from initThermoXML(), which is called from importPhase(), just prior to returning from function importPhase().

When importing from an AnyMap phase description (or from a YAML file), this method is responsible for setting model parameters from the data stored in m_input.

Reimplemented from ThermoPhase.

Definition at line 110 of file MetalPhase.h.

References Phase::assignDensity(), AnyMap::convert(), AnyMap::hasKey(), and ThermoPhase::m_input.

getParameters()

virtual void getParameters ( AnyMap &  phaseNode ) const

inlinevirtual

Store the parameters of a ThermoPhase object such that an identical one could be reconstructed using the newPhase(AnyMap&) function.

This does not include user-defined fields available in input().

Reimplemented from ThermoPhase.

Definition at line 116 of file MetalPhase.h.

References Phase::density(), and ThermoPhase::getParameters().

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.

Deprecated:

The XML input format is deprecated and will be removed in Cantera 3.0.

Reimplemented from ThermoPhase.

Definition at line 121 of file MetalPhase.h.

References XML_Node::_require(), Phase::assignDensity(), and Cantera::getFloat().

Member Data Documentation

m_press

doublereal m_press

private

Definition at line 128 of file MetalPhase.h.

---

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

• MetalPhase.h