Overloads the virtual methods of class IdealSolidSolnPhase to implement tabulated standard state thermodynamics for one species in a binary solution. More...

#include <BinarySolutionTabulatedThermo.h>

Inheritance diagram for BinarySolutionTabulatedThermo:

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Collaboration diagram for BinarySolutionTabulatedThermo:

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Public Member Functions
	BinarySolutionTabulatedThermo (const std::string &infile="", const std::string &id="")
	Construct and initialize an BinarySolutionTabulatedThermo ThermoPhase object directly from an input file. More...

	BinarySolutionTabulatedThermo (XML_Node &root, const std::string &id="")
	Construct and initialize an BinarySolutionTabulatedThermo ThermoPhase object directly from an XML database. More...

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

virtual bool	addSpecies (shared_ptr< Species > spec)

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

virtual bool	ready () const
	Returns a bool indicating whether the object is ready for use. 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	initThermoXML (XML_Node &phaseNode, const std::string &id_)
	Import and initialize a ThermoPhase object using an XML tree. More...

virtual void	getPartialMolarVolumes (double *vbar) const
	returns an array of partial molar volumes of the species in the solution. More...

virtual void	calcDensity ()
	Overloads the calcDensity() method of IdealSolidSoln to also consider non-ideal behavior. More...

Public Member Functions inherited from IdealSolidSolnPhase
	IdealSolidSolnPhase (int formCG=-1)
	Constructor for IdealSolidSolnPhase. More...

	IdealSolidSolnPhase (const std::string &infile, const std::string &id="", int formCG=-1)
	Construct and initialize an IdealSolidSolnPhase ThermoPhase object directly from an ASCII input file. More...

	IdealSolidSolnPhase (XML_Node &root, const std::string &id="", int formCG=-1)
	Construct and initialize an IdealSolidSolnPhase ThermoPhase object directly from an XML database. More...

virtual bool	isIdeal () const
	Boolean indicating whether phase is ideal. More...

virtual bool	isCompressible () const
	Return whether phase represents a compressible substance. More...

virtual doublereal	enthalpy_mole () const
	Molar enthalpy of the solution. More...

virtual doublereal	entropy_mole () const
	Molar entropy of the solution. More...

virtual doublereal	gibbs_mole () const
	Molar Gibbs free energy of the solution. More...

virtual doublereal	cp_mole () const
	Molar heat capacity at constant pressure of the solution. More...

virtual doublereal	cv_mole () const
	Molar heat capacity at constant volume of the solution. More...

virtual doublereal	pressure () const
	Pressure. More...

virtual void	setPressure (doublereal p)
	Set the pressure at constant temperature. More...

virtual Units	standardConcentrationUnits () const
	Returns the units of the "standard concentration" for this phase. More...

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

virtual doublereal	standardConcentration (size_t k) const
	The standard concentration \( C^0_k \) used to normalize the generalized concentration. More...

virtual void	getActivityCoefficients (doublereal *ac) const
	Get the array of species activity coefficients. More...

virtual void	getChemPotentials (doublereal *mu) const
	Get the species chemical potentials. More...

virtual void	getChemPotentials_RT (doublereal *mu) const
	Get the array of non-dimensional species solution chemical potentials at the current T and P \(\mu_k / \hat R T \). 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	getPartialMolarCp (doublereal *cpbar) const
	Returns an array of partial molar Heat Capacities at constant pressure of the species in the solution. More...

virtual void	getStandardChemPotentials (doublereal *mu0) const
	Get the standard state chemical potentials of the species. More...

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

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

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

virtual void	getPureGibbs (doublereal *gpure) const
	Get the Gibbs functions for the pure 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 capacity at constant pressure function 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...

const vector_fp &	enthalpy_RT_ref () const
	Returns a reference to the vector of nondimensional enthalpies of the reference state at the current temperature. More...

const vector_fp &	gibbs_RT_ref () const
	Returns a reference to the vector of nondimensional enthalpies of the reference state at the current temperature. More...

const vector_fp &	entropy_R_ref () const
	Returns a reference to the vector of nondimensional enthalpies of the reference state at the current temperature. More...

const vector_fp &	cp_R_ref () const
	Returns a reference to the vector of nondimensional enthalpies of the reference state at the current temperature. 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...

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

void	setStandardConcentrationModel (const std::string &model)
	Set the form for the standard and generalized concentrations. More...

double	speciesMolarVolume (int k) const
	Report the molar volume of species k. More...

void	getSpeciesMolarVolumes (doublereal *smv) const
	Fill in a return vector containing the species molar volumes. 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 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	intEnergy_mole () const
	Molar internal energy. Units: J/kmol. 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 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	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...

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

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

const AnyMap &	input () const
	Access input data associated with the phase description. More...

AnyMap &	input ()

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...

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...

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...

Protected Member Functions
virtual void	compositionChanged ()
	If the compositions have changed, update the tabulated thermo lookup. More...

double	interpolate (const double x, const vector_fp &inputData) const
	Species thermodynamics linear interpolation function. More...

void	diff (const vector_fp &inputData, vector_fp &derivedData) const
	Numerical derivative of the molar volume table. More...

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

Protected Member Functions inherited from Phase
void	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...

Protected Attributes
size_t	m_kk_tab
	Current tabulated species index. More...

double	m_xlast
	Current tabulated species mole fraction. More...

double	m_h0_tab
	Tabulated contribution to h0[m_kk_tab] at the current composition. More...

double	m_s0_tab
	Tabulated contribution to s0[m_kk_tab] at the current composition. More...

vector_fp	m_molefrac_tab
	Vector for storing tabulated thermo. More...

vector_fp	m_enthalpy_tab

vector_fp	m_entropy_tab

vector_fp	m_molar_volume_tab

vector_fp	m_derived_molar_volume_tab

vector_fp	m_partial_molar_volume_1_tab

vector_fp	m_partial_molar_volume_2_tab

Protected Attributes inherited from IdealSolidSolnPhase
int	m_formGC
	The standard concentrations can have one of three different forms: 0 = 'unity', 1 = 'molar_volume', 2 = 'solvent_volume'. More...

doublereal	m_Pref
	Value of the reference pressure for all species in this phase. More...

doublereal	m_Pcurrent
	m_Pcurrent = The current pressure Since the density isn't a function of pressure, but only of the mole fractions, we need to independently specify the pressure. More...

vector_fp	m_speciesMolarVolume
	Vector of molar volumes for each species in the solution. More...

vector_fp	m_h0_RT
	Vector containing the species reference enthalpies at T = m_tlast. More...

vector_fp	m_cp0_R
	Vector containing the species reference constant pressure heat capacities at T = m_tlast. More...

vector_fp	m_g0_RT
	Vector containing the species reference Gibbs functions at T = m_tlast. More...

vector_fp	m_s0_R
	Vector containing the species reference entropies at T = m_tlast. More...

vector_fp	m_expg0_RT
	Vector containing the species reference exp(-G/RT) functions at T = m_tlast. More...

vector_fp	m_pp
	Temporary array used in equilibrium calculations. 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...

Private Member Functions
virtual void	_updateThermo () const
	This function gets called for every call to functions in this class. More...

Detailed Description

Overloads the virtual methods of class IdealSolidSolnPhase to implement tabulated standard state thermodynamics for one species in a binary solution.

BinarySolutionTabulatedThermo is derived from IdealSolidSolnPhase, but overwrites the standard state thermodynamic data using tabulated data, as provided by the user in the input file. This ends up being useful for certain non-ideal / non-dilute species where the interaction potentials, as a function of composition / solute mole fraction, are not easily represented by any closed-form equation of state.

A good example of this type of phase is intercalation-based lithium storage materials used for lithium-ion battery electrodes. Measuring the open circuit voltage \( E_eq \), relative to a reference electrode, as a function of lithium mole fraction and as a function of temperature, provides a means to evaluate the gibbs free energy of reaction:

\[ \Delta g_{\rm rxn} = -\frac{E_eq}{nF} \]

where \( n\) is the charge number transferred to the phase, via the reaction, and \( F \) is Faraday's constant. The gibbs energy of reaction, in turn, can be separated into enthalpy and entropy of reaction components:

\[ \Delta g_{\rm rxn} = \Delta h_{\rm rxn} - T\Delta s_{\rm rxn} \]

\[ \frac{d\Delta g_{\rm rxn}}{dT} = - \Delta s_{\rm rxn} \]

For the tabulated binary phase, the user identifies a 'tabulated' species, while the other is considered the 'reference' species. The standard state thermo variables for the tabulated species therefore incorporate any and all excess energy contributions, and are calculated according to the reaction energy terms:

\[ \Delta h_{\rm rxn} = \sum_k \nu_k h^{\rm o}_k \]

\[ \Delta s_{\rm rxn} = \sum_k \nu_k s^{\rm o}_k + RT\ln\left(\prod_k\left(\frac{c_k}{c^{\rm o}_k} \right)^{\nu_k}\right) \]

Where the 'reference' species is automatically assigned standard state thermo variables \( h^{\rm o} = 0\) and \( s^{\rm o} = 0\), and standard state thermo variables for species in any other phases are calculated according to the rules specified in that phase definition.

The present model is intended for modeling non-ideal, tabulated thermodynamics for binary solutions where the tabulated species is incorporated via an electrochemical reaction, such that the open circuit voltage can be measured, relative to a counter electrode species with standard state thermo properties \( h^{\rm o} = 0\). It is possible that this can be generalized such that this assumption about the counter-electrode is not required. At present, this is left as future work.

The user therefore provides a table of three equally-sized vectors of tabulated data:

\( x_{\rm tab}\) = array of mole fractions for the tabulated species at which measurements were conducted and thermo data are provided.
\( h_{\rm tab}\) = \( F\left(-E_{\rm eq}\left(x,T^{\rm o} \right) + T^{\rm o} \frac{dE_{\rm eq}\left(x,T^{\rm o} \right)}{dT}\right) \)
\( s_{\rm tab}\) = \( F \left(\frac{dE_{\rm eq}\left(x,T^{\rm o} \right)}{dT} + s_{\rm counter}^{\rm o} \right) \)

where \( E_{\rm eq}\left(x,T^{\rm o} \right) \) and \( \frac{dE_{\rm eq}\left(x,T^{\rm o} \right)}{dT} \) are the experimentally-measured open circuit voltage and derivative in open circuit voltage with respect to temperature, respectively, both measured as a mole fraction of \( x \) for the tabulated species and at a temperature of \( T^{\rm o} \). The arrays \( h_{\rm tab}\) and \( s_{\rm tab}\) must be the same length as the \( x_{\rm tab}\) array.

From these tabulated inputs, the standard state thermodynamic properties for the tabulated species (subscript \( k\), tab) are calculated as:

\[ h^{\rm o}_{k,\,{\rm tab}} = h_{\rm tab} \]

\[ s^{\rm o}_{k,\,{\rm tab}} = s_{\rm tab} + R\ln\frac{x_{k,\,{\rm tab}}}{1-x_{k,\,{\rm tab}}} + \frac{R}{F} \ln\left(\frac{c^{\rm o}_{k,\,{\rm ref}}}{c^{\rm o}_{k,\,{\rm tab}}}\right) \]

Now, whenever the composition has changed, the lookup/interpolation of the tabulated thermo data is performed to update the standard state thermodynamic data for the tabulated species.

Furthermore, there is an optional feature to include non-ideal effects regarding partial molar volumes of the species, \( \bar V_k\). Being derived from IdealSolidSolnPhase, the default assumption in BinarySolutionTabulatedThermo is that the species comprising the binary solution have constant partial molar volumes equal to their pure species molar volumes. However, this assumption only holds true if there is no or only weak interactions between the two species in the binary mixture. In non-ideal solid materials, for example intercalation-based lithium storage materials, the partial molar volumes of the species typically show a strong non-linear dependency on the composition of the mixture. These dependencies can most often only be determined experimentally, for example via X-ray diffraction (XRD) measurements of the unit cell volume. Therefore, the user can provide an optional fourth vector of tabulated molar volume data with the same size as the other tabulated data:

\( V_{\mathrm{m,tab}}\) = array of the molar volume of the binary solution phase at the tabulated mole fractions.

The partial molar volumes \( \bar V_1\) of the tabulated species and \( \bar V_2\) of the 'reference' species, respectively, can then be derived from the provided molar volume:

\[ \bar V_1 = V_{\mathrm{m,tab}} + \left(1-x_{\mathrm {tab}}\right) \cdot \frac{\mathrm{d}V_{\mathrm{m,tab}}}{\mathrm{d}x_{\mathrm {tab}}} \\ \bar V_2 = V_{\mathrm{m,tab}} - x_{\mathrm {tab}} \cdot \frac{\mathrm{d}V_{\mathrm{m,tab}}}{\mathrm{d}x_{\mathrm {tab}}} \]

The derivation is implemented using forward differences at the boundaries of the input vector and a central differencing scheme at interior points. As the derivative is determined numerically, the input data should be relatively smooth (recommended is one data point for every mole fraction per cent). The calculated partial molar volumes are accessible to the user via getPartialMolarVolumes().

The calculation of the mass density incorporates the non-ideal behavior by using the provided molar volume in the equation:

\[ \rho = \frac{\sum_k{x_k W_k}}{V_\mathrm{m}} \]

where \(x_k\) are the mole fractions, \(W_k\) are the molecular weights, and \(V_\mathrm{m}\) is the molar volume interpolated from \(V_{\mathrm{m,tab}}\).

If the optional fourth input vector is not specified, the molar volume is calculated by using the pure species molar volumes, as in IdealSolidSolnPhase. Regardless if the molarVolume key is provided or not, the equation-of-state field in the pure species entries has to be defined.

Definition at line 161 of file BinarySolutionTabulatedThermo.h.

Constructor & Destructor Documentation

◆ BinarySolutionTabulatedThermo() [1/2]

BinarySolutionTabulatedThermo	(	const std::string &	infile = `""`,
		const std::string &	id = `""`
	)

explicit

Construct and initialize an BinarySolutionTabulatedThermo ThermoPhase object directly from an input file.

This constructor will also fully initialize the object.

Parameters

infile	File name for the input file containing information for this phase. If not specified, an empty phase will be created.
id	The name of this phase. This is used to look up the phase in the input file.

Definition at line 23 of file BinarySolutionTabulatedThermo.cpp.

References ThermoPhase::initThermoFile().

◆ BinarySolutionTabulatedThermo() [2/2]

BinarySolutionTabulatedThermo	(	XML_Node &	root,
		const std::string &	id = `""`
	)

Construct and initialize an BinarySolutionTabulatedThermo ThermoPhase object directly from an XML database.

Parameters

root	XML tree containing a description of the phase. The tree must be positioned at the XML element named phase with id, "id", on input to this routine.
id	The name of this phase. This is used to look up the phase in the XML datafile.

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

Definition at line 32 of file BinarySolutionTabulatedThermo.cpp.

References Cantera::importPhase().

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 IdealSolidSolnPhase.

Definition at line 190 of file BinarySolutionTabulatedThermo.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 IdealSolidSolnPhase.

Definition at line 80 of file BinarySolutionTabulatedThermo.cpp.

References IdealSolidSolnPhase::addSpecies(), and Phase::m_kk.

◆ 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. 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 IdealSolidSolnPhase.

Definition at line 90 of file BinarySolutionTabulatedThermo.cpp.

References AnyMap::convertVector(), BinarySolutionTabulatedThermo::diff(), AnyMap::hasKey(), IdealSolidSolnPhase::initThermo(), ThermoPhase::m_input, BinarySolutionTabulatedThermo::m_kk_tab, BinarySolutionTabulatedThermo::m_molefrac_tab, IdealSolidSolnPhase::m_speciesMolarVolume, Phase::name(), Cantera::npos, Phase::nSpecies(), AnyMap::size(), and Phase::speciesIndex().

◆ ready()

bool ready ( ) const

virtual

Returns a bool indicating whether the object is ready for use.

Returns: true if the object is ready for calculation, false otherwise.

Reimplemented from Phase.

Definition at line 161 of file BinarySolutionTabulatedThermo.cpp.

References BinarySolutionTabulatedThermo::m_molefrac_tab.

◆ getParameters()

void getParameters ( AnyMap & phaseNode ) const

virtual

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 IdealSolidSolnPhase.

Definition at line 166 of file BinarySolutionTabulatedThermo.cpp.

References IdealSolidSolnPhase::getParameters(), BinarySolutionTabulatedThermo::m_kk_tab, BinarySolutionTabulatedThermo::m_molefrac_tab, and Phase::speciesName().

◆ 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.

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

Reimplemented from IdealSolidSolnPhase.

Definition at line 177 of file BinarySolutionTabulatedThermo.cpp.

References XML_Node::attrib(), Cantera::caseInsensitiveEquals(), XML_Node::child(), BinarySolutionTabulatedThermo::diff(), Cantera::getFloatArray(), XML_Node::hasChild(), XML_Node::id(), ThermoPhase::initThermoXML(), BinarySolutionTabulatedThermo::m_kk_tab, BinarySolutionTabulatedThermo::m_molefrac_tab, IdealSolidSolnPhase::m_speciesMolarVolume, Cantera::npos, Phase::nSpecies(), IdealSolidSolnPhase::setStandardConcentrationModel(), and Phase::speciesIndex().

◆ getPartialMolarVolumes()

void getPartialMolarVolumes ( double * vbar ) const

virtual

returns an array of partial molar volumes of the species in the solution.

Units: m^3 kmol-1.

The partial molar volumes are derived as shown in the equations in the detailed description section.

Parameters

vbar	Output vector of partial molar volumes. Length: m_kk.

Reimplemented from IdealSolidSolnPhase.

Definition at line 326 of file BinarySolutionTabulatedThermo.cpp.

References BinarySolutionTabulatedThermo::interpolate(), BinarySolutionTabulatedThermo::m_kk_tab, and Phase::moleFraction().

◆ calcDensity()

void calcDensity ( )

virtual

Overloads the calcDensity() method of IdealSolidSoln to also consider non-ideal behavior.

The formula for this is

\[ \rho = \frac{\sum_k{X_k W_k}}{V_\mathrm{m}} \]

where \(X_k\) are the mole fractions, \(W_k\) are the molecular weights, and \(V_\mathrm{m}\) is the molar volume interpolated from \(V_{\mathrm{m,tab}}\).

Reimplemented from IdealSolidSolnPhase.

Definition at line 333 of file BinarySolutionTabulatedThermo.cpp.

References Phase::assignDensity(), BinarySolutionTabulatedThermo::interpolate(), BinarySolutionTabulatedThermo::m_kk_tab, Phase::meanMolecularWeight(), and Phase::moleFraction().

◆ compositionChanged()

void compositionChanged ( )

protectedvirtual

If the compositions have changed, update the tabulated thermo lookup.

Reimplemented from IdealSolidSolnPhase.

Definition at line 40 of file BinarySolutionTabulatedThermo.cpp.

References BinarySolutionTabulatedThermo::_updateThermo(), and IdealSolidSolnPhase::compositionChanged().

◆ interpolate()

double interpolate	(	const double	x,
		const vector_fp &	inputData
	)		const

protected

Species thermodynamics linear interpolation function.

Tabulated values are only interpolated within the limits of the provided mole fraction. If these limits are exceeded, the values are capped at the lower or the upper limit.

Parameters

x	Current mole fraction at which to interpolate.
inputData	Input vector of the data to be interpolated.

Returns: Linear interpolation of tabulated data at the current mole fraction x.

Definition at line 286 of file BinarySolutionTabulatedThermo.cpp.

References BinarySolutionTabulatedThermo::m_molefrac_tab.

Referenced by BinarySolutionTabulatedThermo::_updateThermo(), BinarySolutionTabulatedThermo::calcDensity(), and BinarySolutionTabulatedThermo::getPartialMolarVolumes().

◆ diff()

void diff	(	const vector_fp &	inputData,
		vector_fp &	derivedData
	)		const

protected

Numerical derivative of the molar volume table.

Tabulated values are only interpolated within the limits of the provided mole fraction. If these limits are exceeded, the values are capped at the lower or the upper limit.

Parameters

inputData	Input vector of tabulated data to be derived.
derivedData	Output vector of tabulated data that is numerically derived with respect to the mole fraction.

Definition at line 306 of file BinarySolutionTabulatedThermo.cpp.

References BinarySolutionTabulatedThermo::m_molefrac_tab.

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

◆ _updateThermo()

void _updateThermo ( ) const

privatevirtual

This function gets called for every call to functions in this class.

It checks to see whether the temperature has changed and thus the reference thermodynamics functions for all of the species must be recalculated. If the temperature has changed, the species thermo manager is called to recalculate G, Cp, H, and S at the current temperature.

Reimplemented from IdealSolidSolnPhase.

Definition at line 46 of file BinarySolutionTabulatedThermo.cpp.

References Cantera::BigNumber, Cantera::Faraday, Cantera::GasConstant, BinarySolutionTabulatedThermo::interpolate(), IdealSolidSolnPhase::m_cp0_R, IdealSolidSolnPhase::m_g0_RT, IdealSolidSolnPhase::m_h0_RT, BinarySolutionTabulatedThermo::m_h0_tab, Phase::m_kk, BinarySolutionTabulatedThermo::m_kk_tab, IdealSolidSolnPhase::m_s0_R, BinarySolutionTabulatedThermo::m_s0_tab, ThermoPhase::m_spthermo, ThermoPhase::m_tlast, BinarySolutionTabulatedThermo::m_xlast, Phase::moleFraction(), ThermoPhase::RT(), IdealSolidSolnPhase::standardConcentration(), Phase::temperature(), and MultiSpeciesThermo::update().