The IonsFromNeutralVPSSTP is a derived class of ThermoPhase that handles the specification of the chemical potentials for ionic species, given a specification of the chemical potentials for the same phase expressed in terms of combinations of the ionic species that represent neutral molecules. More...

#include <IonsFromNeutralVPSSTP.h>

Inheritance diagram for IonsFromNeutralVPSSTP:

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Detailed Description

The IonsFromNeutralVPSSTP is a derived class of ThermoPhase that handles the specification of the chemical potentials for ionic species, given a specification of the chemical potentials for the same phase expressed in terms of combinations of the ionic species that represent neutral molecules.

It's expected that the neutral molecules will be represented in terms of an excess Gibbs free energy approximation that is a derivative of the GibbsExcessVPSSTP object. All of the excess Gibbs free energy formulations in this area employ symmetrical formulations.

Attention: This class currently does not have any test cases or examples. Its implementation may be incomplete, and future changes to Cantera may unexpectedly cause this class to stop working. If you use this class, please consider contributing examples or test cases. In the absence of new tests or examples, this class may be deprecated and removed in a future version of Cantera. See https://github.com/Cantera/cantera/issues/267 for additional information.

This class is used for molten salts.

This object actually employs 4 different mole fraction types.

There is a mole fraction associated the the cations and anions and neutrals from this ThermoPhase object. This is the normal mole fraction vector for this object. Note, however, it isn't the appropriate mole fraction vector to use even for obtaining the correct ideal free energies of mixing.
There is a mole fraction vector associated with the neutral molecule ThermoPhase object.
There is a mole fraction vector associated with the cation lattice.
There is a mole fraction vector associated with the anion lattice

This object can translate between any of the four mole fraction representations.

Deprecated:: To be removed after Cantera 3.0.

Definition at line 69 of file IonsFromNeutralVPSSTP.h.

Public Member Functions
void	getDissociationCoeffs (vector< double > &fm_neutralMolec_ions, vector< double > &charges, vector< size_t > &neutMolIndex) const
	Get the Salt Dissociation Coefficients.

void	getNeutralMolecMoleFractions (vector< double > &neutralMoleculeMoleFractions) const
	Return the current value of the neutral mole fraction vector.

void	getNeutralMoleculeMoleGrads (const double const dx, double const dy) const
	Calculate neutral molecule mole fractions.

void	getCationList (vector< size_t > &cation) const
	Get the list of cations in this object.

void	getAnionList (vector< size_t > &anion) const
	Get the list of anions in this object.

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

void	setNeutralMoleculePhase (shared_ptr< ThermoPhase > neutral)

shared_ptr< ThermoPhase >	getNeutralMoleculePhase ()

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

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.

Constructors
	IonsFromNeutralVPSSTP (const string &inputFile="", const string &id="")
	Construct an IonsFromNeutralVPSSTP object from an input file.

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

Molar Thermodynamic Properties
double	enthalpy_mole () const override
	Return the Molar enthalpy. Units: J/kmol.

double	entropy_mole () const override
	Molar entropy. Units: J/kmol/K.

double	gibbs_mole () const override
	Molar Gibbs function. Units: J/kmol.

double	cp_mole () const override
	Molar heat capacity at constant pressure. Units: J/kmol/K.

double	cv_mole () const override
	Molar heat capacity at constant volume. Units: J/kmol/K.

Activities, Standard States, and Activity Concentrations
The activity \( a_k \) of a species in solution is related to the chemical potential by \[ \mu_k = \mu_k^0(T) + \hat R T \ln a_k. \] The quantity \( \mu_k^0(T,P) \) is the chemical potential at unit activity, which depends only on temperature and pressure.
void	getActivityCoefficients (double *ac) const override
	Get the array of non-dimensional molar-based activity coefficients at the current solution temperature, pressure, and solution concentration.

Partial Molar Properties of the Solution
void	getChemPotentials (double *mu) const override
	Get the species chemical potentials. Units: J/kmol.

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 for the species in the mixture.

void	getdlnActCoeffds (const double dTds, const double const dXds, double dlnActCoeffds) const override
	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.

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

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

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

Setting the State
These methods set all or part of the thermodynamic state.
void	calcDensity () override
	Calculate the density of the mixture using the partial molar volumes and mole fractions as input.

virtual void	calcIonMoleFractions (double *const mf) const
	Calculate ion mole fractions from neutral molecule mole fractions.

virtual void	calcNeutralMoleculeMoleFractions () const
	Calculate neutral molecule mole fractions.

Public Member Functions inherited from GibbsExcessVPSSTP
bool	addSpecies (shared_ptr< Species > spec) override
	Add a Species to this Phase.

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

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

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

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

void	getActivities (double *ac) const override
	Get the array of non-dimensional activities (molality based for this class and classes that derive from it) at the current solution temperature, pressure, and solution concentration.

virtual void	getdlnActCoeffdT (double *dlnActCoeffdT) const
	Get the array of temperature derivatives of the log activity coefficients.

virtual void	getdlnActCoeffdlnX (double *dlnActCoeffdlnX) const
	Get the array of log concentration-like derivatives of the log activity coefficients.

void	getPartialMolarVolumes (double *vbar) const override
	Return an array of partial molar volumes for the species in the mixture.

virtual const vector< double > &	getPartialMolarVolumesVector () const

Public Member Functions inherited from VPStandardStateTP
void	setTemperature (const double temp) override
	Set the temperature of the phase.

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

void	setState_TP (double T, double pres) override
	Set the temperature and pressure at the same time.

double	pressure () const override
	Returns the current pressure of the phase.

virtual void	updateStandardStateThermo () const
	Updates the standard state thermodynamic functions at the current T and P of the solution.

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

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

PDSS *	providePDSS (size_t k)

const PDSS *	providePDSS (size_t k) const

	VPStandardStateTP ()
	Constructor.

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

int	standardStateConvention () const override
	This method returns the convention used in specification of the standard state, of which there are currently two, temperature based, and variable pressure based.

void	getChemPotentials_RT (double *mu) const override
	Get the array of non-dimensional species chemical potentials.

void	getStandardChemPotentials (double *mu) const override
	Get the array of chemical potentials at unit activity for the species at their standard states at the current T and P of the solution.

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

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

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

void	getPureGibbs (double *gpure) const override
	Get the Gibbs functions for the standard state of the 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 Capacities at constant pressure 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.

virtual const vector< double > &	getStandardVolumes () const

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

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.

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

void	installPDSS (size_t k, unique_ptr< PDSS > &&pdss)
	Install a PDSS object for species k

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

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	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.

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

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

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.

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.

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 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	getPartialMolarCp (double *cpbar) const
	Return an array of partial molar heat capacities for the species in the mixture.

virtual void	getIntEnergy_RT_ref (double *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.

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

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).

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.

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 ()

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

double	checkMFSum (const double *const x) const
	utility routine to check mole fraction sum

Protected Member Functions inherited from VPStandardStateTP
virtual void	calcDensity ()
	Calculate the density of the mixture using the partial molar volumes and mole fractions as input.

virtual void	_updateStandardStateThermo () const
	Updates the standard state thermodynamic functions at the current T and P of the solution.

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

const vector< double > &	Gibbs_RT_ref () const

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
IonSolnType_enumType	ionSolnType_ = cIonSolnType_SINGLEANION
	Ion solution type.

size_t	numNeutralMoleculeSpecies_ = 0
	Number of neutral molecule species.

size_t	indexSpecialSpecies_ = npos
	Index of special species.

vector< double >	fm_neutralMolec_ions_
	Formula Matrix for composition of neutral molecules in terms of the molecules in this ThermoPhase.

vector< size_t >	fm_invert_ionForNeutral
	Mapping between ion species and neutral molecule for quick invert.

vector< double >	NeutralMolecMoleFractions_
	Mole fractions using the Neutral Molecule Mole fraction basis.

vector< size_t >	cationList_
	List of the species in this ThermoPhase which are cation species.

vector< size_t >	anionList_
	List of the species in this ThermoPhase which are anion species.

vector< size_t >	passThroughList_
	List of the species in this ThermoPhase which are passed through to the neutralMoleculePhase ThermoPhase.

shared_ptr< ThermoPhase >	neutralMoleculePhase_
	This is a pointer to the neutral Molecule Phase.

AnyMap	m_rootNode
	Root node of the AnyMap which contains this phase definition.

Protected Attributes inherited from GibbsExcessVPSSTP
vector< double >	moleFractions_
	Storage for the current values of the mole fractions of the species.

vector< double >	lnActCoeff_Scaled_
	Storage for the current values of the activity coefficients of the species.

vector< double >	dlnActCoeffdT_Scaled_
	Storage for the current derivative values of the gradients with respect to temperature of the log of the activity coefficients of the species.

vector< double >	d2lnActCoeffdT2_Scaled_
	Storage for the current derivative values of the gradients with respect to temperature of the log of the activity coefficients of the species.

vector< double >	dlnActCoeffdlnN_diag_
	Storage for the current derivative values of the gradients with respect to logarithm of the mole fraction of the log of the activity coefficients of the species.

vector< double >	dlnActCoeffdlnX_diag_
	Storage for the current derivative values of the gradients with respect to logarithm of the mole fraction of the log of the activity coefficients of the species.

Array2D	dlnActCoeffdlnN_
	Storage for the current derivative values of the gradients with respect to logarithm of the species mole number of the log of the activity coefficients of the species.

Protected Attributes inherited from VPStandardStateTP
double	m_Pcurrent = OneAtm
	Current value of the pressure - state variable.

double	m_minTemp = 0.0
	The minimum temperature at which data for all species is valid.

double	m_maxTemp = BigNumber
	The maximum temperature at which data for all species is valid.

double	m_Tlast_ss = -1.0
	The last temperature at which the standard state thermodynamic properties were calculated at.

double	m_Plast_ss = -1.0
	The last pressure at which the Standard State thermodynamic properties were calculated at.

vector< unique_ptr< PDSS > >	m_PDSS_storage
	Storage for the PDSS objects for the species.

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

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

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

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

vector< double >	m_V0
	Vector containing the species reference molar volumes.

vector< double >	m_hss_RT
	Vector containing the species Standard State enthalpies at T = m_tlast and P = m_plast.

vector< double >	m_cpss_R
	Vector containing the species Standard State constant pressure heat capacities at T = m_tlast and P = m_plast.

vector< double >	m_gss_RT
	Vector containing the species Standard State Gibbs functions at T = m_tlast and P = m_plast.

vector< double >	m_sss_R
	Vector containing the species Standard State entropies at T = m_tlast and P = m_plast.

vector< double >	m_Vss
	Vector containing the species standard state volumes at T = m_tlast and P = m_plast.

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.

Private Member Functions
void	s_update_lnActCoeff () const
	Update the activity coefficients.

void	s_update_dlnActCoeffdT () const
	Update the temperature derivative of the ln activity coefficients.

void	s_update_dlnActCoeff () const
	Update the change in the ln activity coefficients.

void	s_update_dlnActCoeff_dlnX_diag () const
	Update the derivative of the log of the activity coefficients wrt log(mole fraction)

void	s_update_dlnActCoeff_dlnN_diag () const
	Update the derivative of the log of the activity coefficients wrt log(number of moles) - diagonal components.

void	s_update_dlnActCoeff_dlnN () const
	Update the derivative of the log of the activity coefficients wrt log(number of moles) - diagonal components.

Private Attributes
GibbsExcessVPSSTP *	geThermo

vector< double >	y_

vector< double >	dlnActCoeff_NeutralMolecule_

vector< double >	dX_NeutralMolecule_

vector< double >	m_work

vector< double >	moleFractionsTmp_
	Temporary mole fraction vector.

vector< double >	muNeutralMolecule_
	Storage vector for the neutral molecule chemical potentials.

vector< double >	lnActCoeff_NeutralMolecule_
	Storage vector for the neutral molecule ln activity coefficients.

vector< double >	dlnActCoeffdT_NeutralMolecule_
	Storage vector for the neutral molecule d ln activity coefficients dT.

vector< double >	dlnActCoeffdlnX_diag_NeutralMolecule_
	Storage vector for the neutral molecule d ln activity coefficients dX - diagonal component.

vector< double >	dlnActCoeffdlnN_diag_NeutralMolecule_
	Storage vector for the neutral molecule d ln activity coefficients dlnN.

Array2D	dlnActCoeffdlnN_NeutralMolecule_
	Storage vector for the neutral molecule d ln activity coefficients dlnN.

Constructor & Destructor Documentation

◆ IonsFromNeutralVPSSTP()

IonsFromNeutralVPSSTP	(	const string &	inputFile = `""`,
		const string &	id = `""`
	)

explicit

Construct an IonsFromNeutralVPSSTP object from an input file.

Parameters

inputFile	Name of the input file containing the phase definition. If blank, an empty phase will be created.
id	name (ID) of the phase in the input file. If empty, the first phase definition in the input file will be used.

Definition at line 29 of file IonsFromNeutralVPSSTP.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 88 of file IonsFromNeutralVPSSTP.h.

◆ enthalpy_mole()

double enthalpy_mole ( ) const

overridevirtual

Return the Molar enthalpy. Units: J/kmol.

This is calculated from the partial molar enthalpies of the species.

Reimplemented from ThermoPhase.

Definition at line 37 of file IonsFromNeutralVPSSTP.cpp.

◆ entropy_mole()

double entropy_mole ( ) const

overridevirtual

Molar entropy. Units: J/kmol/K.

Reimplemented from ThermoPhase.

Definition at line 43 of file IonsFromNeutralVPSSTP.cpp.

◆ gibbs_mole()

double gibbs_mole ( ) const

overridevirtual

Molar Gibbs function. Units: J/kmol.

Reimplemented from ThermoPhase.

Definition at line 49 of file IonsFromNeutralVPSSTP.cpp.

◆ cp_mole()

double cp_mole ( ) const

overridevirtual

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

Reimplemented from ThermoPhase.

Definition at line 55 of file IonsFromNeutralVPSSTP.cpp.

◆ cv_mole()

double cv_mole ( ) const

overridevirtual

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

Reimplemented from ThermoPhase.

Definition at line 61 of file IonsFromNeutralVPSSTP.cpp.

◆ getActivityCoefficients()

void getActivityCoefficients ( double * ac ) const

overridevirtual

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

Parameters

ac	Output vector of activity coefficients. Length: m_kk.

Reimplemented from GibbsExcessVPSSTP.

Definition at line 78 of file IonsFromNeutralVPSSTP.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 at the current temperature, pressure and mole fraction of the solution.

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 91 of file IonsFromNeutralVPSSTP.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 standard state enthalpies modified by the derivative of the molality-based activity coefficient wrt temperature

\[ \bar h_k(T,P) = h^o_k(T,P) - R T^2 \frac{d \ln(\gamma_k)}{dT} \]

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 140 of file IonsFromNeutralVPSSTP.cpp.

◆ getPartialMolarEntropies()

void getPartialMolarEntropies ( double * sbar ) const

overridevirtual

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

Units (J/kmol)

For this phase, the partial molar enthalpies are equal to the standard state enthalpies modified by the derivative of the activity coefficient wrt temperature

\[ \bar s_k(T,P) = s^o_k(T,P) - R T^2 \frac{d \ln(\gamma_k)}{dT} - R \ln( \gamma_k X_k) - R T \frac{d \ln(\gamma_k) }{dT} \]

Parameters

sbar	Output vector of species partial molar entropies. Length: m_kk. Units: J/kmol/K

Reimplemented from ThermoPhase.

Definition at line 159 of file IonsFromNeutralVPSSTP.cpp.

◆ getdlnActCoeffds()

void getdlnActCoeffds	(	const double	dTds,
		const double *const	dXds,
		double *	dlnActCoeffds
	)		const

overridevirtual

Get the change in activity coefficients wrt changes in state (temp, mole fraction, etc) along a line in parameter space or along a line in physical space.

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 678 of file IonsFromNeutralVPSSTP.cpp.

◆ getdlnActCoeffdlnX_diag()

void getdlnActCoeffdlnX_diag ( double * dlnActCoeffdlnX_diag ) const

overridevirtual

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

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

units = dimensionless

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 180 of file IonsFromNeutralVPSSTP.cpp.

◆ getdlnActCoeffdlnN_diag()

void getdlnActCoeffdlnN_diag ( double * dlnActCoeffdlnN_diag ) const

overridevirtual

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

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

units = dimensionless

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 190 of file IonsFromNeutralVPSSTP.cpp.

◆ getdlnActCoeffdlnN()

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

overridevirtual

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

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

units = 1 / kmol

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

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

When implemented, this method is used within the VCS equilibrium solver to calculate the Jacobian elements, which accelerates convergence of the algorithm.

Parameters

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

Reimplemented from GibbsExcessVPSSTP.

Definition at line 200 of file IonsFromNeutralVPSSTP.cpp.

◆ getDissociationCoeffs()

void getDissociationCoeffs	(	vector< double > &	fm_neutralMolec_ions,
		vector< double > &	charges,
		vector< size_t > &	neutMolIndex
	)		const

Get the Salt Dissociation Coefficients.

Returns the vector of dissociation coefficients and vector of charges

Parameters

fm_neutralMolec_ions	Returns the formula matrix for the composition of neutral molecules in terms of the ions.
charges	Returns a vector containing the charges of all species in this phase
neutMolIndex	Returns the vector fm_invert_ionForNeutral This is the mapping between ion species and neutral molecule for quick invert.

Definition at line 70 of file IonsFromNeutralVPSSTP.cpp.

◆ getNeutralMolecMoleFractions()

void getNeutralMolecMoleFractions ( vector< double > & neutralMoleculeMoleFractions ) const

inline

Return the current value of the neutral mole fraction vector.

Parameters

neutralMoleculeMoleFractions Vector of neutral molecule mole fractions.

Definition at line 189 of file IonsFromNeutralVPSSTP.h.

◆ getNeutralMoleculeMoleGrads()

void getNeutralMoleculeMoleGrads	(	const double *const	dx,
		double *const	dy
	)		const

Calculate neutral molecule mole fractions.

This routine calculates the neutral molecule mole fraction given the vector of ion mole fractions, that is, the mole fractions from this ThermoPhase. Note, this routine basically assumes that there is charge neutrality. If there isn't, then it wouldn't make much sense.

for the case of cIonSolnType_SINGLEANION, some slough in the charge neutrality is allowed. The cation number is followed, while the difference in charge neutrality is dumped into the anion mole number to fix the imbalance.

Parameters

dx	input vector of ion mole fraction gradients
dy	output Vector of neutral molecule mole fraction gradients

Definition at line 347 of file IonsFromNeutralVPSSTP.cpp.

◆ getCationList()

void getCationList ( vector< size_t > & cation ) const

inline

Get the list of cations in this object.

Parameters

cation List of cations

Definition at line 214 of file IonsFromNeutralVPSSTP.h.

◆ getAnionList()

void getAnionList ( vector< size_t > & anion ) const

inline

Get the list of anions in this object.

Parameters

anion List of anions

Definition at line 222 of file IonsFromNeutralVPSSTP.h.

◆ calcDensity()

void calcDensity ( )

overridevirtual

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.

NOTE: This function is not a member of the ThermoPhase base class.

Reimplemented from GibbsExcessVPSSTP.

Definition at line 212 of file IonsFromNeutralVPSSTP.cpp.

◆ calcIonMoleFractions()

void calcIonMoleFractions ( double *const mf ) const

virtual

Calculate ion mole fractions from neutral molecule mole fractions.

Parameters

mf	Dump the mole fractions into this vector.

Definition at line 222 of file IonsFromNeutralVPSSTP.cpp.

◆ calcNeutralMoleculeMoleFractions()

void calcNeutralMoleculeMoleFractions ( ) const

virtual

Calculate neutral molecule mole fractions.

This routine calculates the neutral molecule mole fraction given the vector of ion mole fractions, that is, the mole fractions from this ThermoPhase. Note, this routine basically assumes that there is charge neutrality. If there isn't, then it wouldn't make much sense.

for the case of cIonSolnType_SINGLEANION, some slough in the charge neutrality is allowed. The cation number is followed, while the difference in charge neutrality is dumped into the anion mole number to fix the imbalance.

Definition at line 251 of file IonsFromNeutralVPSSTP.cpp.

◆ 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 GibbsExcessVPSSTP.

Definition at line 605 of file IonsFromNeutralVPSSTP.cpp.

◆ setNeutralMoleculePhase()

void setNeutralMoleculePhase ( shared_ptr< ThermoPhase > neutral )

Definition at line 579 of file IonsFromNeutralVPSSTP.cpp.

◆ getNeutralMoleculePhase()

shared_ptr< ThermoPhase > getNeutralMoleculePhase ( )

Definition at line 600 of file IonsFromNeutralVPSSTP.cpp.

◆ setParameters()

void setParameters	(	const AnyMap &	phaseNode,
		const AnyMap &	rootNode = `AnyMap()`
	)

overridevirtual

Set equation of state parameters from an AnyMap phase description.

Phases that need additional parameters from the root node should override this method.

Reimplemented from ThermoPhase.

Definition at line 459 of file IonsFromNeutralVPSSTP.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 466 of file IonsFromNeutralVPSSTP.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 571 of file IonsFromNeutralVPSSTP.cpp.

◆ s_update_lnActCoeff()

void s_update_lnActCoeff ( ) const

private

Update the activity coefficients.

This function will be called to update the internally stored natural logarithm of the activity coefficients

Definition at line 634 of file IonsFromNeutralVPSSTP.cpp.

◆ s_update_dlnActCoeffdT()

void s_update_dlnActCoeffdT ( ) const

private

Update the temperature derivative of the ln activity coefficients.

This function will be called to update the internally stored temperature derivative of the natural logarithm of the activity coefficients

Definition at line 733 of file IonsFromNeutralVPSSTP.cpp.

◆ s_update_dlnActCoeff()

void s_update_dlnActCoeff ( ) const

private

Update the change in the ln activity coefficients.

This function will be called to update the internally stored change of the natural logarithm of the activity coefficients w.r.t a change in state (temp, mole fraction, etc)

◆ s_update_dlnActCoeff_dlnX_diag()

void s_update_dlnActCoeff_dlnX_diag ( ) const

private

Update the derivative of the log of the activity coefficients wrt log(mole fraction)

This function will be called to update the internally stored derivative of the natural logarithm of the activity coefficients wrt logarithm of the mole fractions.

Definition at line 783 of file IonsFromNeutralVPSSTP.cpp.

◆ s_update_dlnActCoeff_dlnN_diag()

void s_update_dlnActCoeff_dlnN_diag ( ) const

private

Update the derivative of the log of the activity coefficients wrt log(number of moles) - diagonal components.

This function will be called to update the internally stored derivative of the natural logarithm of the activity coefficients wrt logarithm of the number of moles of given species.

Definition at line 833 of file IonsFromNeutralVPSSTP.cpp.

◆ s_update_dlnActCoeff_dlnN()

void s_update_dlnActCoeff_dlnN ( ) const

private

Update the derivative of the log of the activity coefficients wrt log(number of moles) - diagonal components.

This function will be called to update the internally stored derivative of the natural logarithm of the activity coefficients wrt logarithm of the number of moles of given species.

Definition at line 883 of file IonsFromNeutralVPSSTP.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 GibbsExcessVPSSTP.

Definition at line 417 of file IonsFromNeutralVPSSTP.cpp.

Member Data Documentation

◆ ionSolnType_

IonSolnType_enumType ionSolnType_ = cIonSolnType_SINGLEANION

protected

Ion solution type.

There is either mixing on the anion, cation, or both lattices. There is also a passthrough option

Defaults to cIonSolnType_SINGLEANION, so that LiKCl can be hardwired

Definition at line 324 of file IonsFromNeutralVPSSTP.h.

◆ numNeutralMoleculeSpecies_

size_t numNeutralMoleculeSpecies_ = 0

protected

Number of neutral molecule species.

This is equal to the number of species in the neutralMoleculePhase_ ThermoPhase.

Definition at line 331 of file IonsFromNeutralVPSSTP.h.

◆ indexSpecialSpecies_

size_t indexSpecialSpecies_ = npos

protected

Index of special species.

Definition at line 334 of file IonsFromNeutralVPSSTP.h.

◆ fm_neutralMolec_ions_

vector<double> fm_neutralMolec_ions_

protected

Formula Matrix for composition of neutral molecules in terms of the molecules in this ThermoPhase.

 fm_neutralMolec_ions[ i + jNeut * m_kk ]

This is the number of ions of type i in the neutral molecule jNeut.

Definition at line 343 of file IonsFromNeutralVPSSTP.h.

◆ fm_invert_ionForNeutral

vector<size_t> fm_invert_ionForNeutral

protected

Mapping between ion species and neutral molecule for quick invert.

fm_invert_ionForNeutral returns vector of int. Each element represents an ionic species and stores the value of the corresponding neutral molecule

For the case of fm_invert_simple_ = true, we assume that there is a quick way to invert the formula matrix so that we can quickly calculate the neutral molecule mole fraction given the ion mole fraction vector.

We assume that for a selected set of ion species, that that ion is only in the neutral molecule, jNeut.

therefore,

NeutralMolecMoleFractions_[jNeut] += moleFractions_[i_ion] / fmij;

where fmij is the number of ions in neutral molecule jNeut.

Thus, we formulate the neutral molecule mole fraction NeutralMolecMoleFractions_[] vector from this association. We further assume that there are no other associations. If fm_invert_simple_ is not true, then we need to do a formal inversion which takes a great deal of time and is not currently implemented.

Definition at line 369 of file IonsFromNeutralVPSSTP.h.

◆ NeutralMolecMoleFractions_

vector<double> NeutralMolecMoleFractions_

mutableprotected

Mole fractions using the Neutral Molecule Mole fraction basis.

Definition at line 372 of file IonsFromNeutralVPSSTP.h.

◆ cationList_

vector<size_t> cationList_

protected

List of the species in this ThermoPhase which are cation species.

Definition at line 375 of file IonsFromNeutralVPSSTP.h.

◆ anionList_

vector<size_t> anionList_

protected

List of the species in this ThermoPhase which are anion species.

Definition at line 378 of file IonsFromNeutralVPSSTP.h.

◆ passThroughList_

vector<size_t> passThroughList_

protected

List of the species in this ThermoPhase which are passed through to the neutralMoleculePhase ThermoPhase.

These have neutral charges.

Definition at line 382 of file IonsFromNeutralVPSSTP.h.

◆ neutralMoleculePhase_

shared_ptr<ThermoPhase> neutralMoleculePhase_

protected

This is a pointer to the neutral Molecule Phase.

Definition at line 385 of file IonsFromNeutralVPSSTP.h.

◆ m_rootNode

AnyMap m_rootNode

protected

Root node of the AnyMap which contains this phase definition.

Used to look up the phase definition for the embedded neutral phase.

Definition at line 389 of file IonsFromNeutralVPSSTP.h.

◆ geThermo

GibbsExcessVPSSTP* geThermo

private

Definition at line 392 of file IonsFromNeutralVPSSTP.h.

◆ y_

vector<double> y_

mutableprivate

Definition at line 395 of file IonsFromNeutralVPSSTP.h.

◆ dlnActCoeff_NeutralMolecule_

vector<double> dlnActCoeff_NeutralMolecule_

mutableprivate

Definition at line 396 of file IonsFromNeutralVPSSTP.h.

◆ dX_NeutralMolecule_

vector<double> dX_NeutralMolecule_

mutableprivate

Definition at line 397 of file IonsFromNeutralVPSSTP.h.

◆ m_work

vector<double> m_work

mutableprivate

Definition at line 398 of file IonsFromNeutralVPSSTP.h.

◆ moleFractionsTmp_

vector<double> moleFractionsTmp_

mutableprivate

Temporary mole fraction vector.

Definition at line 401 of file IonsFromNeutralVPSSTP.h.

◆ muNeutralMolecule_

vector<double> muNeutralMolecule_

mutableprivate

Storage vector for the neutral molecule chemical potentials.

This vector is used as a temporary storage area when calculating the ion chemical potentials.

Units = Joules/kmol
Length = numNeutralMoleculeSpecies_

Definition at line 411 of file IonsFromNeutralVPSSTP.h.

◆ lnActCoeff_NeutralMolecule_

vector<double> lnActCoeff_NeutralMolecule_

mutableprivate

Storage vector for the neutral molecule ln activity coefficients.

This vector is used as a temporary storage area when calculating the ion chemical potentials and activity coefficients

Units = none
Length = numNeutralMoleculeSpecies_

Definition at line 421 of file IonsFromNeutralVPSSTP.h.

◆ dlnActCoeffdT_NeutralMolecule_

vector<double> dlnActCoeffdT_NeutralMolecule_

mutableprivate

Storage vector for the neutral molecule d ln activity coefficients dT.

This vector is used as a temporary storage area when calculating the ion derivatives

Units = 1/Kelvin
Length = numNeutralMoleculeSpecies_

Definition at line 431 of file IonsFromNeutralVPSSTP.h.

◆ dlnActCoeffdlnX_diag_NeutralMolecule_

vector<double> dlnActCoeffdlnX_diag_NeutralMolecule_

mutableprivate

Storage vector for the neutral molecule d ln activity coefficients dX - diagonal component.

This vector is used as a temporary storage area when calculating the ion derivatives

Units = none
Length = numNeutralMoleculeSpecies_

Definition at line 442 of file IonsFromNeutralVPSSTP.h.

◆ dlnActCoeffdlnN_diag_NeutralMolecule_

vector<double> dlnActCoeffdlnN_diag_NeutralMolecule_

mutableprivate

Storage vector for the neutral molecule d ln activity coefficients dlnN.

diagonal component

This vector is used as a temporary storage area when calculating the ion derivatives

Units = none
Length = numNeutralMoleculeSpecies_

Definition at line 453 of file IonsFromNeutralVPSSTP.h.

◆ dlnActCoeffdlnN_NeutralMolecule_

Array2D dlnActCoeffdlnN_NeutralMolecule_

mutableprivate

Storage vector for the neutral molecule d ln activity coefficients dlnN.

This vector is used as a temporary storage area when calculating the ion derivatives

Units = none
Length = numNeutralMoleculeSpecies_

Definition at line 463 of file IonsFromNeutralVPSSTP.h.

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

Detailed Description

Public Member Functions

Protected Member Functions

Protected Attributes

Private Member Functions

Private Attributes

Constructor & Destructor Documentation

◆ IonsFromNeutralVPSSTP()

Member Function Documentation

◆ type()

◆ enthalpy_mole()

◆ entropy_mole()

◆ gibbs_mole()

◆ cp_mole()

◆ cv_mole()

◆ getActivityCoefficients()

◆ getChemPotentials()

◆ getPartialMolarEnthalpies()

◆ getPartialMolarEntropies()

◆ getdlnActCoeffds()

◆ getdlnActCoeffdlnX_diag()

◆ getdlnActCoeffdlnN_diag()

◆ getdlnActCoeffdlnN()

◆ getDissociationCoeffs()

◆ getNeutralMolecMoleFractions()

◆ getNeutralMoleculeMoleGrads()

◆ getCationList()

◆ getAnionList()

◆ calcDensity()

◆ calcIonMoleFractions()

◆ calcNeutralMoleculeMoleFractions()

◆ addSpecies()

◆ setNeutralMoleculePhase()

◆ getNeutralMoleculePhase()

◆ setParameters()

◆ initThermo()

◆ getParameters()

◆ s_update_lnActCoeff()

◆ s_update_dlnActCoeffdT()

◆ s_update_dlnActCoeff()

◆ s_update_dlnActCoeff_dlnX_diag()

◆ s_update_dlnActCoeff_dlnN_diag()

◆ s_update_dlnActCoeff_dlnN()

◆ compositionChanged()

Member Data Documentation

◆ ionSolnType_

◆ numNeutralMoleculeSpecies_

◆ indexSpecialSpecies_

◆ fm_neutralMolec_ions_

◆ fm_invert_ionForNeutral

◆ NeutralMolecMoleFractions_

◆ cationList_

◆ anionList_

◆ passThroughList_

◆ neutralMoleculePhase_

◆ m_rootNode

◆ geThermo

◆ y_

◆ dlnActCoeff_NeutralMolecule_

◆ dX_NeutralMolecule_

◆ m_work

◆ moleFractionsTmp_

◆ muNeutralMolecule_

◆ lnActCoeff_NeutralMolecule_

◆ dlnActCoeffdT_NeutralMolecule_

◆ dlnActCoeffdlnX_diag_NeutralMolecule_

◆ dlnActCoeffdlnN_diag_NeutralMolecule_

◆ dlnActCoeffdlnN_NeutralMolecule_