Class IdealSolidSolnPhase represents a condensed phase ideal solution compound. More...

#include <IdealSolidSolnPhase.h>

Inheritance diagram for IdealSolidSolnPhase:

Detailed Description

Class IdealSolidSolnPhase represents a condensed phase ideal solution compound.

The phase and the pure species phases which comprise the standard states of the species are assumed to have zero volume expansivity and zero isothermal compressibility. Each species does, however, have constant but distinct partial molar volumes equal to their pure species molar volumes. The class derives from class ThermoPhase, and overloads the virtual methods defined there with ones that use expressions appropriate for ideal solution mixtures.

The generalized concentrations can have three different forms depending on the value of the member attribute m_formGC, which is supplied in the constructor and in the input file. The value and form of the generalized concentration will affect reaction rate constants involving species in this phase.

Definition at line 39 of file IdealSolidSolnPhase.h.

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

string	type () const override
	String indicating the thermodynamic model implemented.

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

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

Molar Thermodynamic Properties of the Solution
double	enthalpy_mole () const override
	Molar enthalpy of the solution.

double	entropy_mole () const override
	Molar entropy of the solution.

double	gibbs_mole () const override
	Molar Gibbs free energy of the solution.

double	cp_mole () const override
	Molar heat capacity at constant pressure of the solution.

double	cv_mole () const override
	Molar heat capacity at constant volume of the solution.

Mechanical Equation of State Properties
In this equation of state implementation, the density is a function only of the mole fractions. Therefore, it can't be an independent variable. Instead, the pressure is used as the independent variable. Functions which try to set the thermodynamic state by calling setDensity() will cause an exception to be thrown.
double	pressure () const override
	Pressure.

void	setPressure (double p) override
	Set the pressure at constant temperature.

virtual void	calcDensity ()
	Calculate the density of the mixture using the partial molar volumes and mole fractions as input.

Chemical Potentials and Activities
The activity \( a_k \) of a species in solution is related to the chemical potential by \[ \mu_k(T,P,X_k) = \mu_k^0(T,P) + \hat R T \ln a_k. \] The quantity \( \mu_k^0(T,P) \) is the standard state chemical potential at unit activity. It may depend on the pressure and the temperature. However, it may not depend on the mole fractions of the species in the solid solution. The activities are related to the generalized concentrations, \( \tilde C_k \), and standard concentrations, \( C^0_k \), by the following formula: \[ a_k = \frac{\tilde C_k}{C^0_k} \] The generalized concentrations are used in the kinetics classes to describe the rates of progress of reactions involving the species. Their formulation depends upon the specification of the rate constants for reaction, especially the units used in specifying the rate constants. The bridge between the thermodynamic equilibrium expressions that use a_k and the kinetics expressions which use the generalized concentrations is provided by the multiplicative factor of the standard concentrations.
Units	standardConcentrationUnits () const override
	Returns the units of the "standard concentration" for this phase.

void	getActivityConcentrations (double *c) const override
	This method returns the array of generalized concentrations.

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

void	getActivityCoefficients (double *ac) const override
	Get the array of species activity coefficients.

void	getChemPotentials (double *mu) const override
	Get the species chemical potentials.

void	getChemPotentials_RT (double *mu) const override
	Get the array of non-dimensional species solution chemical potentials at the current T and P \( \mu_k / \hat R T \).

Partial Molar Properties of the Solution
void	getPartialMolarEnthalpies (double *hbar) const override
	Returns an array of partial molar enthalpies for the species in the mixture.

void	getPartialMolarEntropies (double *sbar) const override
	Returns an array of partial molar entropies of the species in the solution.

void	getPartialMolarCp (double *cpbar) const override
	Returns an array of partial molar Heat Capacities at constant pressure of the species in the solution.

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

Properties of the Standard State of the Species in the Solution
void	getStandardChemPotentials (double *mu0) const override
	Get the standard state chemical potentials of the species.

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

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

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

void	getPureGibbs (double *gpure) const override
	Get the Gibbs functions for the pure species at the current T and P of the solution.

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

void	getCp_R (double *cpr) const override
	Get the nondimensional heat capacity at constant pressure function for the species standard states at the current T and P of the solution.

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

Thermodynamic Values for the Species Reference States
void	getEnthalpy_RT_ref (double *hrt) const override
	Returns the vector of nondimensional enthalpies of the reference state at the current temperature of the solution and the reference pressure for the species.

void	getGibbs_RT_ref (double *grt) const override
	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.

void	getGibbs_ref (double *g) const override
	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.

void	getEntropy_R_ref (double *er) const override
	Returns the vector of nondimensional entropies of the reference state at the current temperature of the solution and the reference pressure for each species.

void	getIntEnergy_RT_ref (double *urt) const override
	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.

void	getCp_R_ref (double *cprt) const override
	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.

const vector< double > &	enthalpy_RT_ref () const
	Returns a reference to the vector of nondimensional enthalpies of the reference state at the current temperature.

const vector< double > &	gibbs_RT_ref () const
	Returns a reference to the vector of nondimensional enthalpies of the reference state at the current temperature.

const vector< double > &	entropy_R_ref () const
	Returns a reference to the vector of nondimensional enthalpies of the reference state at the current temperature.

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

Public Member Functions inherited from ThermoPhase
	ThermoPhase ()=default
	Constructor.

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

double	equivalenceRatio () const
	Compute the equivalence ratio for the current mixture from available oxygen and required oxygen.

string	type () const override
	String indicating the thermodynamic model implemented.

virtual string	phaseOfMatter () const
	String indicating the mechanical phase of the matter in this Phase.

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

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

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

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

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

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

bool	chargeNeutralityNecessary () const
	Returns the chargeNeutralityNecessity boolean.

virtual double	intEnergy_mole () const
	Molar internal energy. Units: J/kmol.

virtual double	isothermalCompressibility () const
	Returns the isothermal compressibility. Units: 1/Pa.

virtual double	thermalExpansionCoeff () const
	Return the volumetric thermal expansion coefficient. Units: 1/K.

virtual double	soundSpeed () const
	Return the speed of sound. Units: m/s.

void	setElectricPotential (double v)
	Set the electric potential of this phase (V).

double	electricPotential () const
	Returns the electric potential of this phase (V).

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.

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.

virtual double	logStandardConc (size_t k=0) const
	Natural logarithm of the standard concentration of the kth species.

virtual void	getActivities (double *a) const
	Get the array of non-dimensional activities at the current solution temperature, pressure, and solution concentration.

virtual void	getLnActivityCoefficients (double *lnac) const
	Get the array of non-dimensional molar-based ln activity coefficients at the current solution temperature, pressure, and solution concentration.

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

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

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

double	enthalpy_mass () const
	Specific enthalpy. Units: J/kg.

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

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

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

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

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

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

virtual void	setState_TPX (double t, double p, const Composition &x)
	Set the temperature (K), pressure (Pa), and mole fractions.

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

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

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

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

virtual void	setState_TP (double t, double p)
	Set the temperature (K) and pressure (Pa)

virtual void	setState_PX (double p, double *x)
	Set the pressure (Pa) and mole fractions.

virtual void	setState_PY (double p, double *y)
	Set the internally stored pressure (Pa) and mass fractions.

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.

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).

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

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).

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

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

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

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

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)

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

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)

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

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

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

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

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

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

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

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

virtual void	setState (const AnyMap &state)
	Set the state using an AnyMap containing any combination of properties supported by the thermodynamic model.

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)

void	setMixtureFraction (double mixFrac, const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar)
	Set the mixture composition according to the mixture fraction = kg fuel / (kg oxidizer + kg fuel)

void	setMixtureFraction (double mixFrac, const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar)
	Set the mixture composition according to the mixture fraction = kg fuel / (kg oxidizer + kg fuel)

double	mixtureFraction (const double fuelComp, const double oxComp, ThermoBasis basis=ThermoBasis::molar, const string &element="Bilger") const
	Compute the mixture fraction = kg fuel / (kg oxidizer + kg fuel) for the current mixture given fuel and oxidizer compositions.

double	mixtureFraction (const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar, const string &element="Bilger") const
	Compute the mixture fraction = kg fuel / (kg oxidizer + kg fuel) for the current mixture given fuel and oxidizer compositions.

double	mixtureFraction (const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar, const string &element="Bilger") const
	Compute the mixture fraction = kg fuel / (kg oxidizer + kg fuel) for the current mixture given fuel and oxidizer compositions.

void	setEquivalenceRatio (double phi, const double fuelComp, const double oxComp, ThermoBasis basis=ThermoBasis::molar)
	Set the mixture composition according to the equivalence ratio.

void	setEquivalenceRatio (double phi, const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar)
	Set the mixture composition according to the equivalence ratio.

void	setEquivalenceRatio (double phi, const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar)
	Set the mixture composition according to the equivalence ratio.

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.

double	equivalenceRatio (const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar) const
	Compute the equivalence ratio for the current mixture given the compositions of fuel and oxidizer.

double	equivalenceRatio (const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar) const
	Compute the equivalence ratio for the current mixture given the compositions of fuel and oxidizer.

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.

double	stoichAirFuelRatio (const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar) const
	Compute the stoichiometric air to fuel ratio (kg oxidizer / kg fuel) given fuel and oxidizer compositions.

double	stoichAirFuelRatio (const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar) const
	Compute the stoichiometric air to fuel ratio (kg oxidizer / kg fuel) given fuel and oxidizer compositions.

void	equilibrate (const string &XY, const 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.

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

virtual double	critTemperature () const
	Critical temperature (K).

virtual double	critPressure () const
	Critical pressure (Pa).

virtual double	critVolume () const
	Critical volume (m3/kmol).

virtual double	critCompressibility () const
	Critical compressibility (unitless).

virtual double	critDensity () const
	Critical density (kg/m3).

virtual double	satTemperature (double p) const
	Return the saturation temperature given the pressure.

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

virtual double	vaporFraction () const
	Return the fraction of vapor at the current conditions.

virtual void	setState_Tsat (double t, double x)
	Set the state to a saturated system at a particular temperature.

virtual void	setState_Psat (double p, double x)
	Set the state to a saturated system at a particular pressure.

void	setState_TPQ (double T, double P, double Q)
	Set the temperature, pressure, and vapor fraction (quality).

bool	addSpecies (shared_ptr< Species > spec) override
	Add a Species to this Phase.

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

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

virtual const MultiSpeciesThermo &	speciesThermo (int k=-1) const

void	initThermoFile (const string &inputFile, const string &id)
	Initialize a ThermoPhase object using an input file.

virtual void	setParameters (const AnyMap &phaseNode, const AnyMap &rootNode=AnyMap())
	Set equation of state parameters from an AnyMap phase description.

AnyMap	parameters (bool withInput=true) const
	Returns the parameters of a ThermoPhase object such that an identical one could be reconstructed using the newThermo(AnyMap&) function.

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

AnyMap &	input ()

void	invalidateCache () override
	Invalidate any cached values which are normally updated only when a change in state is detected.

virtual void	getdlnActCoeffds (const double dTds, const double const dXds, double 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.

virtual void	getdlnActCoeffdlnX_diag (double *dlnActCoeffdlnX_diag) const
	Get the array of ln mole fraction derivatives of the log activity coefficients - diagonal component only.

virtual void	getdlnActCoeffdlnN_diag (double *dlnActCoeffdlnN_diag) const
	Get the array of log species mole number derivatives of the log activity coefficients.

virtual void	getdlnActCoeffdlnN (const size_t ld, double *const dlnActCoeffdlnN)
	Get the array of derivatives of the log activity coefficients with respect to the log of the species mole numbers.

virtual void	getdlnActCoeffdlnN_numderiv (const size_t ld, double *const dlnActCoeffdlnN)

virtual string	report (bool show_thermo=true, double threshold=-1e-14) const
	returns a summary of the state of the phase as a string

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

Public Member Functions inherited from Phase
	Phase ()=default
	Default constructor.

	Phase (const Phase &)=delete

Phase &	operator= (const Phase &)=delete

virtual bool	isPure () const
	Return whether phase represents a pure (single species) substance.

virtual bool	hasPhaseTransition () const
	Return whether phase represents a substance with phase transitions.

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

virtual map< string, size_t >	nativeState () const
	Return a map of properties defining the native state of a substance.

string	nativeMode () const
	Return string acronym representing the native state of a Phase.

virtual vector< string >	fullStates () const
	Return a vector containing full states defining a phase.

virtual vector< string >	partialStates () const
	Return a vector of settable partial property sets within a phase.

virtual size_t	stateSize () const
	Return size of vector defining internal state of the phase.

void	saveState (vector< double > &state) const
	Save the current internal state of the phase.

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

void	restoreState (const vector< double > &state)
	Restore a state saved on a previous call to saveState.

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

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

void	getMolecularWeights (vector< double > &weights) const
	Copy the vector of molecular weights into vector weights.

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

const vector< double > &	molecularWeights () const
	Return a const reference to the internal vector of molecular weights.

const vector< double > &	inverseMolecularWeights () const
	Return a const reference to the internal vector of molecular weights.

void	getCharges (double *charges) const
	Copy the vector of species charges into array charges.

virtual void	setMolesNoTruncate (const double *const N)
	Set the state of the object with moles in [kmol].

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

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

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

double	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.

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

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

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

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

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

virtual void	invalidateCache ()
	Invalidate any cached values which are normally updated only when a change in state is detected.

bool	caseSensitiveSpecies () const
	Returns `true` if case sensitive species names are enforced.

void	setCaseSensitiveSpecies (bool cflag=true)
	Set flag that determines whether case sensitive species are enforced in look-up operations, for example speciesIndex.

vector< double >	getCompositionFromMap (const Composition &comp) const
	Converts a Composition to a vector with entries for each species Species that are not specified are set to zero in the vector.

void	massFractionsToMoleFractions (const double Y, double X) const
	Converts a mixture composition from mole fractions to mass fractions.

void	moleFractionsToMassFractions (const double X, double Y) const
	Converts a mixture composition from mass fractions to mole fractions.

string	name () const
	Return the name of the phase.

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

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

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

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

double	atomicWeight (size_t m) const
	Atomic weight of element m.

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

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

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

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

const vector< double > &	atomicWeights () const
	Return a read-only reference to the vector of atomic weights.

size_t	nElements () const
	Number of elements.

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

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

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

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

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

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

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.

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

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

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

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

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

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

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

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

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

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

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

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

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

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

void	setState_TD (double t, double rho)
	Set the internally stored temperature (K) and density (kg/m^3)

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

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

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

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

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

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

double	moleFraction (const string &name) const
	Return the mole fraction of a single species.

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

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

double	massFraction (const string &name) const
	Return the mass fraction of a single species.

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

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

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

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

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

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

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

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

virtual double	concentration (const size_t k) const
	Concentration of species k.

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

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

double	temperature () const
	Temperature (K).

virtual double	electronTemperature () const
	Electron Temperature (K)

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

virtual double	molarDensity () const
	Molar density (kmol/m^3).

virtual double	molarVolume () const
	Molar volume (m^3/kmol).

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

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

virtual void	setTemperature (double temp)
	Set the internally stored temperature of the phase (K).

virtual void	setElectronTemperature (double etemp)
	Set the internally stored electron temperature of the phase (K).

double	mean_X (const double *const Q) const
	Evaluate the mole-fraction-weighted mean of an array Q.

double	mean_X (const vector< double > &Q) const
	Evaluate the mole-fraction-weighted mean of an array Q.

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

double	sum_xlogx () const
	Evaluate \( \sum_k X_k \ln X_k \).

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

void	addSpeciesAlias (const string &name, const string &alias)
	Add a species alias (that is, a user-defined alternative species name).

virtual vector< string >	findIsomers (const Composition &compMap) const
	Return a vector with isomers names matching a given composition map.

virtual vector< string >	findIsomers (const string &comp) const
	Return a vector with isomers names matching a given composition string.

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

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

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

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

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

Protected Member Functions
void	compositionChanged () override
	Apply changes to the state which are needed after the composition changes.

Protected Member Functions inherited from ThermoPhase
virtual void	getParameters (AnyMap &phaseNode) const
	Store the parameters of a ThermoPhase object such that an identical one could be reconstructed using the newThermo(AnyMap&) function.

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

Protected Member Functions inherited from Phase
void	assertCompressible (const string &setter) const
	Ensure that phase is compressible.

void	assignDensity (const double density_)
	Set the internally stored constant density (kg/m^3) of the phase.

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

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

Protected Attributes
int	m_formGC = 0
	The standard concentrations can have one of three different forms: 0 = 'unity', 1 = 'species-molar-volume', 2 = 'solvent-molar-volume'.

double	m_Pref = OneAtm
	Value of the reference pressure for all species in this phase.

double	m_Pcurrent = OneAtm
	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.

vector< double >	m_speciesMolarVolume
	Vector of molar volumes for each species in the solution.

vector< double >	m_h0_RT
	Vector containing the species reference enthalpies at T = m_tlast.

vector< double >	m_cp0_R
	Vector containing the species reference constant pressure heat capacities at T = m_tlast.

vector< double >	m_g0_RT
	Vector containing the species reference Gibbs functions at T = m_tlast.

vector< double >	m_s0_R
	Vector containing the species reference entropies at T = m_tlast.

vector< double >	m_expg0_RT
	Vector containing the species reference exp(-G/RT) functions at T = m_tlast.

vector< double >	m_pp
	Temporary array used in equilibrium calculations.

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

AnyMap	m_input
	Data supplied via setParameters.

double	m_phi = 0.0
	Stored value of the electric potential for this phase. Units are Volts.

bool	m_chargeNeutralityNecessary = false
	Boolean indicating whether a charge neutrality condition is a necessity.

int	m_ssConvention = cSS_CONVENTION_TEMPERATURE
	Contains the standard state convention.

double	m_tlast = 0.0
	last value of the temperature processed by reference state

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

size_t	m_kk = 0
	Number of species in the phase.

size_t	m_ndim = 3
	Dimensionality of the phase.

vector< double >	m_speciesComp
	Atomic composition of the species.

vector< double >	m_speciesCharge
	Vector of species charges. length m_kk.

map< string, shared_ptr< Species > >	m_species

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

bool	m_caseSensitiveSpecies = false
	Flag determining whether case sensitive species names are enforced.

Utility Functions
bool	addSpecies (shared_ptr< Species > spec) override
	Add a Species to this Phase.

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

void	getParameters (AnyMap &phaseNode) const override
	Store the parameters of a ThermoPhase object such that an identical one could be reconstructed using the newThermo(AnyMap&) function.

void	getSpeciesParameters (const string &name, AnyMap &speciesNode) const override
	Get phase-specific parameters of a Species object such that an identical one could be reconstructed and added to this phase.

void	setToEquilState (const double *mu_RT) override
	This method is used by the ChemEquil equilibrium solver.

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

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

void	getSpeciesMolarVolumes (double *smv) const
	Fill in a return vector containing the species molar volumes.

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

Constructor & Destructor Documentation

◆ IdealSolidSolnPhase()

IdealSolidSolnPhase	(	const string &	infile = `""`,
		const string &	id = `""`
	)

explicit

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

This constructor will also fully initialize the object. The generalized concentrations can have three different forms depending on the value of the member attribute m_formGC, which is supplied in the constructor or read from the input file.

Parameters

infile	File name for the input file containing information for this phase. If blank, 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 20 of file IdealSolidSolnPhase.cpp.

Member Function Documentation

◆ type()

string type ( ) const

inlineoverridevirtual

String indicating the thermodynamic model implemented.

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

Since: Starting in Cantera 3.0, the name returned by this method corresponds to the canonical name used in the YAML input format.

Reimplemented from Phase.

Definition at line 58 of file IdealSolidSolnPhase.h.

◆ isIdeal()

bool isIdeal ( ) const

inlineoverridevirtual

Boolean indicating whether phase is ideal.

Reimplemented from ThermoPhase.

Definition at line 62 of file IdealSolidSolnPhase.h.

◆ isCompressible()

bool isCompressible ( ) const

inlineoverridevirtual

Return whether phase represents a compressible substance.

Reimplemented from Phase.

Definition at line 66 of file IdealSolidSolnPhase.h.

◆ enthalpy_mole()

double enthalpy_mole ( ) const

overridevirtual

Molar enthalpy of the solution.

Units: J/kmol. For an ideal, constant partial molar volume solution mixture with pure species phases which exhibit zero volume expansivity and zero isothermal compressibility:

\[ \hat h(T,P) = \sum_k X_k \hat h^0_k(T) + (P - P_{ref}) (\sum_k X_k \hat V^0_k) \]

The reference-state pure-species enthalpies at the reference pressure Pref \( \hat h^0_k(T) \), are computed by the species thermodynamic property manager. They are polynomial functions of temperature.

See also: MultiSpeciesThermo

Reimplemented from ThermoPhase.

Definition at line 27 of file IdealSolidSolnPhase.cpp.

◆ entropy_mole()

double entropy_mole ( ) const

overridevirtual

Molar entropy of the solution.

Units: J/kmol/K. For an ideal, constant partial molar volume solution mixture with pure species phases which exhibit zero volume expansivity:

\[ \hat s(T, P, X_k) = \sum_k X_k \hat s^0_k(T) - \hat R \sum_k X_k \ln(X_k) \]

The reference-state pure-species entropies \( \hat s^0_k(T,p_{ref}) \) are computed by the species thermodynamic property manager. The pure species entropies are independent of pressure since the volume expansivities are equal to zero.

See also: MultiSpeciesThermo

Reimplemented from ThermoPhase.

Definition at line 33 of file IdealSolidSolnPhase.cpp.

◆ gibbs_mole()

double gibbs_mole ( ) const

overridevirtual

Molar Gibbs free energy of the solution.

Units: J/kmol. For an ideal, constant partial molar volume solution mixture with pure species phases which exhibit zero volume expansivity:

\[ \hat g(T, P) = \sum_k X_k \hat g^0_k(T,P) + \hat R T \sum_k X_k \ln(X_k) \]

The reference-state pure-species Gibbs free energies \( \hat g^0_k(T) \) are computed by the species thermodynamic property manager, while the standard state Gibbs free energies \( \hat g^0_k(T,P) \) are computed by the member function, gibbs_RT().

See also: MultiSpeciesThermo

Reimplemented from ThermoPhase.

Definition at line 38 of file IdealSolidSolnPhase.cpp.

◆ cp_mole()

double cp_mole ( ) const

overridevirtual

Molar heat capacity at constant pressure of the solution.

Units: J/kmol/K. For an ideal, constant partial molar volume solution mixture with pure species phases which exhibit zero volume expansivity:

\[ \hat c_p(T,P) = \sum_k X_k \hat c^0_{p,k}(T) . \]

The heat capacity is independent of pressure. The reference-state pure- species heat capacities \( \hat c^0_{p,k}(T) \) are computed by the species thermodynamic property manager.

See also: MultiSpeciesThermo

Reimplemented from ThermoPhase.

Definition at line 44 of file IdealSolidSolnPhase.cpp.

◆ cv_mole()

double cv_mole ( ) const

inlineoverridevirtual

Molar heat capacity at constant volume of the solution.

Units: J/kmol/K. For an ideal, constant partial molar volume solution mixture with pure species phases which exhibit zero volume expansivity:

\[ \hat c_v(T,P) = \hat c_p(T,P) \]

The two heat capacities are equal.

Reimplemented from ThermoPhase.

Definition at line 139 of file IdealSolidSolnPhase.h.

◆ pressure()

double pressure ( ) const

inlineoverridevirtual

Pressure.

Units: Pa. For this incompressible system, we return the internally stored independent value of the pressure.

Reimplemented from Phase.

Definition at line 157 of file IdealSolidSolnPhase.h.

◆ setPressure()

void setPressure ( double p )

overridevirtual

Set the pressure at constant temperature.

Units: Pa. This method sets a constant within the object. The mass density is not a function of pressure.

Parameters

p	Input Pressure (Pa)

Reimplemented from Phase.

Definition at line 61 of file IdealSolidSolnPhase.cpp.

◆ calcDensity()

void calcDensity ( )

virtual

Calculate the density of the mixture using the partial molar volumes and mole fractions as input.

The formula for this is

\[ \rho = \frac{\sum_k{X_k W_k}}{\sum_k{X_k V_k}} \]

where \( X_k \) are the mole fractions, \( W_k \) are the molecular weights, and \( V_k \) are the pure species molar volumes.

Note, the basis behind this formula is that in an ideal solution the partial molar volumes are equal to the pure species molar volumes. We have additionally specified in this class that the pure species molar volumes are independent of temperature and pressure.

Reimplemented in BinarySolutionTabulatedThermo.

Definition at line 51 of file IdealSolidSolnPhase.cpp.

◆ standardConcentrationUnits()

Units standardConcentrationUnits ( ) const

overridevirtual

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 75 of file IdealSolidSolnPhase.cpp.

◆ getActivityConcentrations()

void getActivityConcentrations ( double * c ) const

overridevirtual

This method returns the array of generalized concentrations.

The generalized concentrations are used in the evaluation of the rates of progress for reactions involving species in this phase. The generalized concentration divided by the standard concentration is also equal to the activity of species.

For this implementation the activity is defined to be the mole fraction of the species. The generalized concentration is defined to be equal to the mole fraction divided by the partial molar volume. The generalized concentrations for species in this phase therefore have units of kmol/m^3. Rate constants must reflect this fact.

On a general note, the following must be true. For an ideal solution, the generalized concentration must consist of the mole fraction multiplied by a constant. The constant may be fairly arbitrarily chosen, with differences adsorbed into the reaction rate expression. 1/V_N, 1/V_k, or 1 are equally good, as long as the standard concentration is adjusted accordingly. However, it must be a constant (and not the concentration, btw, which is a function of the mole fractions) in order for the ideal solution properties to hold at the same time having the standard concentration to be independent of the mole fractions.

In this implementation the form of the generalized concentrations depend upon the member attribute, m_formGC.

HKM Note: We have absorbed the pressure dependence of the pure species state into the thermodynamics functions. Therefore the standard state on which the activities are based depend on both temperature and pressure. If we hadn't, it would have appeared in this function in a very awkward exp[] format.

Parameters

c	Pointer to array of doubles of length m_kk, which on exit will contain the generalized concentrations.

Reimplemented from ThermoPhase.

Definition at line 85 of file IdealSolidSolnPhase.cpp.

◆ standardConcentration()

double standardConcentration ( size_t k ) const

overridevirtual

The standard concentration \( C^0_k \) used to normalize the generalized concentration.

In many cases, this quantity will be the same for all species in a phase. However, for this case, we will return a distinct concentration for each species. This is the inverse of the species molar volume. Units for the standard concentration are kmol/m^3.

Parameters

k	Species number: this is a require parameter, a change from the ThermoPhase base class, where it was an optional parameter.

Reimplemented from ThermoPhase.

Definition at line 104 of file IdealSolidSolnPhase.cpp.

◆ getActivityCoefficients()

void getActivityCoefficients ( double * ac ) const

overridevirtual

Get the array of species activity coefficients.

Parameters

ac	output vector of activity coefficients. Length: m_kk

Reimplemented from ThermoPhase.

Definition at line 117 of file IdealSolidSolnPhase.cpp.

◆ getChemPotentials()

void getChemPotentials ( double * mu ) const

overridevirtual

Get the species chemical potentials.

Units: J/kmol.

This function returns a vector of chemical potentials of the species in solution.

\[ \mu_k = \mu^{ref}_k(T) + V_k * (p - p_o) + R T \ln(X_k) \]

or another way to phrase this is

\[ \mu_k = \mu^o_k(T,p) + R T \ln(X_k) \]

where \( \mu^o_k(T,p) = \mu^{ref}_k(T) + V_k * (p - p_o) \)

Parameters

mu	Output vector of chemical potentials.

Reimplemented from ThermoPhase.

Definition at line 124 of file IdealSolidSolnPhase.cpp.

◆ getChemPotentials_RT()

void getChemPotentials_RT ( double * mu ) const

overridevirtual

Get the array of non-dimensional species solution chemical potentials at the current T and P \( \mu_k / \hat R T \).

\[ \mu^0_k(T,P) = \mu^{ref}_k(T) + (P - P_{ref}) * V_k + RT \ln(X_k) \]

where \( V_k \) is the molar volume of pure species k. \( \mu^{ref}_k(T) \) is the chemical potential of pure species k at the reference pressure, \( P_{ref} \).

Parameters

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

Deprecated:: To be removed after Cantera 3.0. Use getChemPotentials() instead.

Reimplemented from ThermoPhase.

Definition at line 135 of file IdealSolidSolnPhase.cpp.

◆ getPartialMolarEnthalpies()

void getPartialMolarEnthalpies ( double * hbar ) const

overridevirtual

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

Units (J/kmol). For this phase, the partial molar enthalpies are equal to the pure species enthalpies

\[ \bar h_k(T,P) = \hat h^{ref}_k(T) + (P - P_{ref}) \hat V^0_k \]

The reference-state pure-species enthalpies, \( \hat h^{ref}_k(T) \), at the reference pressure, \( P_{ref} \), are computed by the species thermodynamic property manager. They are polynomial functions of temperature.

See also: MultiSpeciesThermo

Parameters

hbar	Output vector containing partial molar enthalpies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 150 of file IdealSolidSolnPhase.cpp.

◆ getPartialMolarEntropies()

void getPartialMolarEntropies ( double * sbar ) const

overridevirtual

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

Units: J/kmol/K. For this phase, the partial molar entropies are equal to the pure species entropies plus the ideal solution contribution.

\[ \bar s_k(T,P) = \hat s^0_k(T) - R \ln(X_k) \]

The reference-state pure-species entropies, \( \hat s^{ref}_k(T) \), at the reference pressure, \( P_{ref} \), are computed by the species thermodynamic property manager. They are polynomial functions of temperature.

See also: MultiSpeciesThermo

Parameters

sbar	Output vector containing partial molar entropies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 160 of file IdealSolidSolnPhase.cpp.

◆ getPartialMolarCp()

void getPartialMolarCp ( double * cpbar ) const

overridevirtual

Returns an array of partial molar Heat Capacities at constant pressure of the species in the solution.

Units: J/kmol/K. For this phase, the partial molar heat capacities are equal to the standard state heat capacities.

Parameters

cpbar Output vector of partial heat capacities. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 169 of file IdealSolidSolnPhase.cpp.

◆ getPartialMolarVolumes()

void getPartialMolarVolumes ( double * vbar ) const

overridevirtual

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

Units: m^3 kmol-1.

For this solution, the partial molar volumes are equal to the constant species molar volumes.

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 177 of file IdealSolidSolnPhase.cpp.

◆ getStandardChemPotentials()

void getStandardChemPotentials ( double * mu0 ) const

inlineoverridevirtual

Get the standard state chemical potentials of the species.

This is the array of chemical potentials at unit activity \( \mu^0_k(T,P) \). We define these here as the chemical potentials of the pure species at the temperature and pressure of the solution. This function is used in the evaluation of the equilibrium constant Kc. Therefore, Kc will also depend on T and P. This is the norm for liquid and solid systems.

units = J / kmol

Parameters

mu0	Output vector of standard state chemical potentials. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 390 of file IdealSolidSolnPhase.h.

◆ getEnthalpy_RT()

void getEnthalpy_RT ( double * hrt ) const

overridevirtual

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

We assume an incompressible constant partial molar volume here:

\[ h^0_k(T,P) = h^{ref}_k(T) + (P - P_{ref}) * V_k \]

where \( V_k \) is the molar volume of pure species k. \( h^{ref}_k(T) \) is the enthalpy of the pure species k at the reference pressure, \( P_{ref} \).

Parameters

hrt	Vector of length m_kk, which on return hrt[k] will contain the nondimensional standard state enthalpy of species k.

Reimplemented from ThermoPhase.

Definition at line 202 of file IdealSolidSolnPhase.cpp.

◆ getEntropy_R()

void getEntropy_R ( double * sr ) const

overridevirtual

Get the nondimensional Entropies for the species standard states at the current T and P of the solution.

Note, this is equal to the reference state entropies due to the zero volume expansivity: that is, (dS/dP)_T = (dV/dT)_P = 0.0

Parameters

sr	Vector of length m_kk, which on return sr[k] will contain the nondimensional standard state entropy for species k.

Reimplemented from ThermoPhase.

Definition at line 211 of file IdealSolidSolnPhase.cpp.

◆ getGibbs_RT()

void getGibbs_RT ( double * grt ) const

overridevirtual

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

\[ \mu^0_k(T,P) = \mu^{ref}_k(T) + (P - P_{ref}) * V_k \]

where \( V_k \) is the molar volume of pure species k. \( \mu^{ref}_k(T) \) is the chemical potential of pure species k at the reference pressure, \( P_{ref} \).

Parameters

grt	Vector of length m_kk, which on return sr[k] will contain the nondimensional standard state Gibbs function for species k.

Reimplemented from ThermoPhase.

Definition at line 193 of file IdealSolidSolnPhase.cpp.

◆ getPureGibbs()

void getPureGibbs ( double * gpure ) const

overridevirtual

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

We assume an incompressible constant partial molar volume here:

\[ \mu^0_k(T,P) = \mu^{ref}_k(T) + (P - P_{ref}) * V_k \]

where \( V_k \) is the molar volume of pure species k. \( \mu^{ref}_k(T) \) is the chemical potential of pure species k at the reference pressure, \( P_{ref} \).

Parameters

gpure Output vector of Gibbs functions for species. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 184 of file IdealSolidSolnPhase.cpp.

◆ getIntEnergy_RT()

void getIntEnergy_RT ( double * urt ) const

overridevirtual

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 217 of file IdealSolidSolnPhase.cpp.

◆ getCp_R()

void getCp_R ( double * cpr ) const

overridevirtual

Get the nondimensional heat capacity at constant pressure function for the species standard states at the current T and P of the solution.

\[ Cp^0_k(T,P) = Cp^{ref}_k(T) \]

where \( V_k \) is the molar volume of pure species k. \( Cp^{ref}_k(T) \) is the constant pressure heat capacity of species k at the reference pressure, \( p_{ref} \).

Parameters

cpr	Vector of length m_kk, which on return cpr[k] will contain the nondimensional constant pressure heat capacity for species k.

Reimplemented from ThermoPhase.

Definition at line 226 of file IdealSolidSolnPhase.cpp.

◆ getStandardVolumes()

void getStandardVolumes ( double * vol ) const

overridevirtual

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

units = m^3 / kmol

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 232 of file IdealSolidSolnPhase.cpp.

◆ getEnthalpy_RT_ref()

void getEnthalpy_RT_ref ( double * hrt ) const

overridevirtual

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 239 of file IdealSolidSolnPhase.cpp.

◆ getGibbs_RT_ref()

void getGibbs_RT_ref ( double * grt ) const

overridevirtual

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

Parameters

grt	Output vector containing the nondimensional reference state Gibbs Free energies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 247 of file IdealSolidSolnPhase.cpp.

◆ getGibbs_ref()

void getGibbs_ref ( double * g ) const

overridevirtual

Returns the vector of the Gibbs function of the reference state at the current temperature of the solution and the reference pressure for the species.

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 255 of file IdealSolidSolnPhase.cpp.

◆ getEntropy_R_ref()

void getEntropy_R_ref ( double * er ) const

overridevirtual

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

Parameters

er	Output vector containing the nondimensional reference state entropies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 273 of file IdealSolidSolnPhase.cpp.

◆ getIntEnergy_RT_ref()

void getIntEnergy_RT_ref ( double * urt ) const

overridevirtual

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 264 of file IdealSolidSolnPhase.cpp.

◆ getCp_R_ref()

void getCp_R_ref ( double * cprt ) const

overridevirtual

Returns the vector of nondimensional constant pressure heat capacities of the reference state at the current temperature of the solution and reference pressure for each species.

Parameters

cprt	Output vector of nondimensional reference state heat capacities at constant pressure for the species. Length: m_kk

Reimplemented from ThermoPhase.

Definition at line 281 of file IdealSolidSolnPhase.cpp.

◆ enthalpy_RT_ref()

const vector< double > & enthalpy_RT_ref ( ) const

Returns a reference to the vector of nondimensional enthalpies of the reference state at the current temperature.

Real reason for its existence is that it also checks to see if a recalculation of the reference thermodynamics functions needs to be done.

Definition at line 289 of file IdealSolidSolnPhase.cpp.

◆ gibbs_RT_ref()

const vector< double > & gibbs_RT_ref ( ) const

inline

Returns a reference to the vector of nondimensional enthalpies of the reference state at the current temperature.

Real reason for its existence is that it also checks to see if a recalculation of the reference thermodynamics functions needs to be done.

Definition at line 496 of file IdealSolidSolnPhase.h.

◆ entropy_R_ref()

const vector< double > & entropy_R_ref ( ) const

Returns a reference to the vector of nondimensional enthalpies of the reference state at the current temperature.

Real reason for its existence is that it also checks to see if a recalculation of the reference thermodynamics functions needs to be done.

Definition at line 295 of file IdealSolidSolnPhase.cpp.

◆ cp_R_ref()

const vector< double > & cp_R_ref ( ) const

inline

Returns a reference to the vector of nondimensional enthalpies of the reference state at the current temperature.

Real reason for its existence is that it also checks to see if a recalculation of the reference thermodynamics functions needs to be done.

Definition at line 515 of file IdealSolidSolnPhase.h.

◆ addSpecies()

bool addSpecies ( shared_ptr< Species > spec )

overridevirtual

Add a Species to this Phase.

Returns true if the species was successfully added, or false if the species was ignored.

Derived classes which need to size arrays according to the number of species should overload this method. The derived class implementation should call the base class method, and, if this returns true (indicating that the species has been added), adjust their array sizes accordingly.

See also: ignoreUndefinedElements addUndefinedElements throwUndefinedElements

Reimplemented from Phase.

Definition at line 303 of file IdealSolidSolnPhase.cpp.

◆ initThermo()

void initThermo ( )

overridevirtual

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

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 from an AnyMap phase description (or from a YAML file), setupPhase() adds all the species, stores the input data in m_input, and then calls this method to set model parameters from the data stored in m_input.

Reimplemented from ThermoPhase.

Definition at line 347 of file IdealSolidSolnPhase.cpp.

◆ getParameters()

void getParameters ( AnyMap & phaseNode ) const

overridevirtual

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

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

Reimplemented from ThermoPhase.

Definition at line 355 of file IdealSolidSolnPhase.cpp.

◆ getSpeciesParameters()

void getSpeciesParameters	(	const string &	name,
		AnyMap &	speciesNode
	)		const

overridevirtual

Get phase-specific parameters of a Species object such that an identical one could be reconstructed and added to this phase.

Parameters

name	Name of the species
speciesNode	Mapping to be populated with parameters

Reimplemented from ThermoPhase.

Definition at line 365 of file IdealSolidSolnPhase.cpp.

◆ setToEquilState()

void setToEquilState ( const double * mu_RT )

overridevirtual

This method is used by the ChemEquil equilibrium solver.

It sets the state such that the chemical potentials satisfy

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

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

Parameters

mu_RT Input vector of dimensionless chemical potentials The length is equal to nSpecies().

Reimplemented from ThermoPhase.

Definition at line 392 of file IdealSolidSolnPhase.cpp.

◆ setStandardConcentrationModel()

void setStandardConcentrationModel ( const string & model )

Set the form for the standard and generalized concentrations.

Must be one of 'unity', 'species-molar-volume', or 'solvent-molar-volume'. The default is 'unity'.

m_formGC	GeneralizedConc	StandardConc
unity	X_k	1.0
species-molar-volume	X_k / V_k	1.0 / V_k
solvent-molar-volume	X_k / V_N	1.0 / V_N

The value and form of the generalized concentration will affect reaction rate constants involving species in this phase.

Definition at line 422 of file IdealSolidSolnPhase.cpp.

◆ speciesMolarVolume()

double speciesMolarVolume ( int k ) const

Report the molar volume of species k.

units - \( m^3 kmol^-1 \)

Parameters

k	species index

Definition at line 438 of file IdealSolidSolnPhase.cpp.

◆ getSpeciesMolarVolumes()

void getSpeciesMolarVolumes ( double * smv ) const

Fill in a return vector containing the species molar volumes.

units - \( m^3 kmol^-1 \)

Parameters

smv	output vector containing species molar volumes. Length: m_kk.

Definition at line 443 of file IdealSolidSolnPhase.cpp.

◆ compositionChanged()

void compositionChanged ( )

overrideprotectedvirtual

Apply changes to the state which are needed after the composition changes.

This function is called after any call to setMassFractions(), setMoleFractions(), or similar. For phases which need to execute a callback after any change to the composition, it should be done by overriding this function rather than overriding all of the composition- setting functions. Derived class implementations of compositionChanged() should call the parent class method as well.

Reimplemented from Phase.

Definition at line 67 of file IdealSolidSolnPhase.cpp.

◆ _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 in BinarySolutionTabulatedThermo.

Definition at line 448 of file IdealSolidSolnPhase.cpp.

Member Data Documentation

◆ m_formGC

int m_formGC = 0

protected

The standard concentrations can have one of three different forms: 0 = 'unity', 1 = 'species-molar-volume', 2 = 'solvent-molar-volume'.

See setStandardConcentrationModel().

Definition at line 575 of file IdealSolidSolnPhase.h.

◆ m_Pref

double m_Pref = OneAtm

protected

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

The T dependent polynomials are evaluated at the reference pressure. Note, because this is a single value, all species are required to have the same reference pressure.

Definition at line 583 of file IdealSolidSolnPhase.h.

◆ m_Pcurrent

double m_Pcurrent = OneAtm

protected

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.

The density variable which is inherited as part of the State class, m_dens, is always kept current whenever T, P, or X[] change.

Definition at line 592 of file IdealSolidSolnPhase.h.

◆ m_speciesMolarVolume

vector<double> m_speciesMolarVolume

mutableprotected

Vector of molar volumes for each species in the solution.

Species molar volumes ( \( m^3 kmol^-1 \)) at the current mixture state. For the IdealSolidSolnPhase class, these are constant.

Definition at line 599 of file IdealSolidSolnPhase.h.

◆ m_h0_RT

vector<double> m_h0_RT

mutableprotected

Vector containing the species reference enthalpies at T = m_tlast.

Definition at line 602 of file IdealSolidSolnPhase.h.

◆ m_cp0_R

vector<double> m_cp0_R

mutableprotected

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

Definition at line 606 of file IdealSolidSolnPhase.h.

◆ m_g0_RT

vector<double> m_g0_RT

mutableprotected

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

Definition at line 609 of file IdealSolidSolnPhase.h.

◆ m_s0_R

vector<double> m_s0_R

mutableprotected

Vector containing the species reference entropies at T = m_tlast.

Definition at line 612 of file IdealSolidSolnPhase.h.

◆ m_expg0_RT

vector<double> m_expg0_RT

mutableprotected

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

Definition at line 616 of file IdealSolidSolnPhase.h.

◆ m_pp

vector<double> m_pp

mutableprotected

Temporary array used in equilibrium calculations.

Definition at line 619 of file IdealSolidSolnPhase.h.

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

Detailed Description

Public Member Functions

Protected Member Functions

Protected Attributes

Utility Functions

Constructor & Destructor Documentation

◆ IdealSolidSolnPhase()

Member Function Documentation

◆ type()

◆ isIdeal()

◆ isCompressible()

◆ enthalpy_mole()

◆ entropy_mole()

◆ gibbs_mole()

◆ cp_mole()

◆ cv_mole()

◆ pressure()

◆ setPressure()

◆ calcDensity()

◆ standardConcentrationUnits()

◆ getActivityConcentrations()

◆ standardConcentration()

◆ getActivityCoefficients()

◆ getChemPotentials()

◆ getChemPotentials_RT()

◆ getPartialMolarEnthalpies()

◆ getPartialMolarEntropies()

◆ getPartialMolarCp()

◆ getPartialMolarVolumes()

◆ getStandardChemPotentials()

◆ getEnthalpy_RT()

◆ getEntropy_R()

◆ getGibbs_RT()

◆ getPureGibbs()

◆ getIntEnergy_RT()

◆ getCp_R()

◆ getStandardVolumes()

◆ getEnthalpy_RT_ref()

◆ getGibbs_RT_ref()

◆ getGibbs_ref()

◆ getEntropy_R_ref()

◆ getIntEnergy_RT_ref()

◆ getCp_R_ref()

◆ enthalpy_RT_ref()

◆ gibbs_RT_ref()

◆ entropy_R_ref()

◆ cp_R_ref()

◆ addSpecies()

◆ initThermo()

◆ getParameters()

◆ getSpeciesParameters()

◆ setToEquilState()

◆ setStandardConcentrationModel()

◆ speciesMolarVolume()

◆ getSpeciesMolarVolumes()

◆ compositionChanged()

◆ _updateThermo()

Member Data Documentation

◆ m_formGC

◆ m_Pref

◆ m_Pcurrent

◆ m_speciesMolarVolume

◆ m_h0_RT

◆ m_cp0_R

◆ m_g0_RT

◆ m_s0_R

◆ m_expg0_RT

◆ m_pp