#include <IonsFromNeutralVPSSTP.h>

Inheritance diagram for IonsFromNeutralVPSSTP:

Collaboration diagram for IonsFromNeutralVPSSTP:

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

void	getNeutralMolecMoleFractions (vector_fp &neutralMoleculeMoleFractions) const
	Return the current value of the neutral mole fraction vector. More...

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

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

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

virtual bool	addSpecies (shared_ptr< Species > spec)

void	setNeutralMoleculePhase (shared_ptr< ThermoPhase > neutral)

shared_ptr< ThermoPhase >	getNeutralMoleculePhase ()

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

virtual void	initThermo ()

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

virtual void	setParametersFromXML (const XML_Node &thermoNode)
	Set equation of state parameter values from XML entries. More...

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

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

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

Molar Thermodynamic Properties
virtual doublereal	enthalpy_mole () const
	Return the Molar enthalpy. Units: J/kmol. More...

virtual doublereal	entropy_mole () const
	Molar entropy. Units: J/kmol/K. More...

virtual doublereal	gibbs_mole () const
	Molar Gibbs function. Units: J/kmol. More...

virtual doublereal	cp_mole () const
	Molar heat capacity at constant pressure. Units: J/kmol/K. More...

virtual doublereal	cv_mole () const
	Molar heat capacity at constant volume. Units: J/kmol/K. More...

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

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

virtual void	getPartialMolarEnthalpies (doublereal *hbar) const
	Returns an array of partial molar enthalpies for the species in the mixture. More...

virtual void	getPartialMolarEntropies (doublereal *sbar) const
	Returns an array of partial molar entropies for the species in the mixture. More...

virtual void	getdlnActCoeffds (const doublereal dTds, const doublereal const dXds, doublereal dlnActCoeffds) const
	Get the change in activity coefficients wrt changes in state (temp, mole fraction, etc) along a line in parameter space or along a line in physical space. More...

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

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

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

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

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

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

Public Member Functions inherited from GibbsExcessVPSSTP
	GibbsExcessVPSSTP ()

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

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

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

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

virtual void	getActivities (doublereal *ac) const
	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. More...

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

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

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

virtual const vector_fp &	getPartialMolarVolumesVector () const

Public Member Functions inherited from VPStandardStateTP
virtual void	setTemperature (const doublereal temp)
	Set the temperature of the phase. More...

virtual void	setPressure (doublereal p)
	Set the internally stored pressure (Pa) at constant temperature and composition. More...

virtual void	setState_TP (doublereal T, doublereal pres)
	Set the temperature and pressure at the same time. More...

virtual doublereal	pressure () const
	Returns the current pressure of the phase. More...

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

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

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

PDSS *	providePDSS (size_t k)

const PDSS *	providePDSS (size_t k) const

	VPStandardStateTP ()
	Constructor. More...

virtual	~VPStandardStateTP ()

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

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

virtual void	getChemPotentials_RT (doublereal *mu) const
	Get the array of non-dimensional species chemical potentials. More...

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

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

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

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

virtual void	getPureGibbs (doublereal *gpure) const
	Get the Gibbs functions for the standard state of the species at the current T and P of the solution. More...

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

virtual void	getCp_R (doublereal *cpr) const
	Get the nondimensional Heat Capacities at constant pressure for the species standard states at the current T and P of the solution. More...

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

virtual const vector_fp &	getStandardVolumes () const

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

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

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

virtual void	getEnthalpy_RT_ref (doublereal *hrt) const

virtual void	getGibbs_RT_ref (doublereal *grt) const
	Returns the vector of nondimensional Gibbs Free Energies of the reference state at the current temperature of the solution and the reference pressure for the species. More...

virtual void	getGibbs_ref (doublereal *g) const
	Returns the vector of the Gibbs function of the reference state at the current temperature of the solution and the reference pressure for the species. More...

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

virtual void	getCp_R_ref (doublereal *cprt) const
	Returns the vector of nondimensional constant pressure heat capacities of the reference state at the current temperature of the solution and reference pressure for each species. More...

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

Public Member Functions inherited from ThermoPhase
	ThermoPhase ()
	Constructor. More...

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

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

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

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

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

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

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

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

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

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

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

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

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

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

virtual int	activityConvention () const
	This method returns the convention used in specification of the activities, of which there are currently two, molar- and molality-based conventions. More...

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

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

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

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

virtual void	getIntEnergy_RT_ref (doublereal *urt) const
	Returns the vector of nondimensional internal Energies of the reference state at the current temperature of the solution and the reference pressure for each species. More...

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

virtual doublereal	critTemperature () const
	Critical temperature (K). More...

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

virtual void	setParameters (int n, doublereal *const c)
	Set the equation of state parameters. More...

virtual void	getParameters (int &n, doublereal *const c) const
	Get the equation of state parameters in a vector. More...

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

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

AnyMap &	input ()

virtual void	setStateFromXML (const XML_Node &state)
	Set the initial state of the phase to the conditions specified in the state XML element. More...

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

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

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

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

	Phase (const Phase &)=delete

Phase &	operator= (const Phase &)=delete

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

virtual void	setRoot (std::shared_ptr< Solution > root)
	Set root Solution holding all phase information. More...

vector_fp	getCompositionFromMap (const compositionMap &comp) const
	Converts a compositionMap to a vector with entries for each species Species that are not specified are set to zero in the vector. More...

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

virtual double	electronTemperature () const
	Electron Temperature (K) More...

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Protected Member Functions inherited from GibbsExcessVPSSTP
double	checkMFSum (const doublereal *const x) const
	utility routine to check mole fraction sum More...

Protected Member Functions inherited from VPStandardStateTP
virtual void	_updateStandardStateThermo () const
	Updates the standard state thermodynamic functions at the current T and P of the solution. More...

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

const vector_fp &	Gibbs_RT_ref () const

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

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

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

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

Protected Attributes
IonSolnType_enumType	ionSolnType_
	Ion solution type. More...

size_t	numNeutralMoleculeSpecies_
	Number of neutral molecule species. More...

size_t	indexSpecialSpecies_
	Index of special species. More...

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

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

vector_fp	NeutralMolecMoleFractions_
	Mole fractions using the Neutral Molecule Mole fraction basis. More...

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

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

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

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

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

Protected Attributes inherited from GibbsExcessVPSSTP
vector_fp	moleFractions_
	Storage for the current values of the mole fractions of the species. More...

vector_fp	lnActCoeff_Scaled_
	Storage for the current values of the activity coefficients of the species. More...

vector_fp	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. More...

vector_fp	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. More...

vector_fp	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. More...

vector_fp	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. More...

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. More...

Protected Attributes inherited from VPStandardStateTP
doublereal	m_Pcurrent
	Current value of the pressure - state variable. More...

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

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

doublereal	m_Tlast_ss
	The last temperature at which the standard state thermodynamic properties were calculated at. More...

doublereal	m_Plast_ss
	The last pressure at which the Standard State thermodynamic properties were calculated at. More...

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

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

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

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

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

vector_fp	m_V0
	Vector containing the species reference molar volumes. More...

vector_fp	m_hss_RT
	Vector containing the species Standard State enthalpies at T = m_tlast and P = m_plast. More...

vector_fp	m_cpss_R
	Vector containing the species Standard State constant pressure heat capacities at T = m_tlast and P = m_plast. More...

vector_fp	m_gss_RT
	Vector containing the species Standard State Gibbs functions at T = m_tlast and P = m_plast. More...

vector_fp	m_sss_R
	Vector containing the species Standard State entropies at T = m_tlast and P = m_plast. More...

vector_fp	m_Vss
	Vector containing the species standard state volumes at T = m_tlast and P = m_plast. More...

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

AnyMap	m_input
	Data supplied via setParameters. More...

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

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

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

int	m_ssConvention
	Contains the standard state convention. More...

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

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

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

size_t	m_ndim
	Dimensionality of the phase. More...

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

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

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

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

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

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

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

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

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

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

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

Private Attributes
GibbsExcessVPSSTP *	geThermo

vector_fp	y_

vector_fp	dlnActCoeff_NeutralMolecule_

vector_fp	dX_NeutralMolecule_

vector_fp	m_work

vector_fp	moleFractionsTmp_
	Temporary mole fraction vector. More...

vector_fp	muNeutralMolecule_
	Storage vector for the neutral molecule chemical potentials. More...

vector_fp	lnActCoeff_NeutralMolecule_
	Storage vector for the neutral molecule ln activity coefficients. More...

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

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

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

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

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.

Definition at line 67 of file IonsFromNeutralVPSSTP.h.

Constructor & Destructor Documentation

◆ IonsFromNeutralVPSSTP() [1/2]

IonsFromNeutralVPSSTP	(	const std::string &	inputFile = `""`,
		const std::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 30 of file IonsFromNeutralVPSSTP.cpp.

References ThermoPhase::initThermoFile().

◆ IonsFromNeutralVPSSTP() [2/2]

IonsFromNeutralVPSSTP	(	XML_Node &	phaseRoot,
		const std::string &	id = `""`
	)

Construct and initialize an IonsFromNeutralVPSSTP object directly from an XML database.

Parameters

phaseRoot	XML phase node containing the description of the phase
id	id attribute containing the name of the phase. (default is the empty string)

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

Definition at line 39 of file IonsFromNeutralVPSSTP.cpp.

References Cantera::importPhase().

Member Function Documentation

◆ type()

virtual std::string type ( ) const

inlinevirtual

String indicating the thermodynamic model implemented.

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

Reimplemented from ThermoPhase.

Definition at line 99 of file IonsFromNeutralVPSSTP.h.

◆ enthalpy_mole()

doublereal enthalpy_mole ( ) const

virtual

Return the Molar enthalpy. Units: J/kmol.

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

Reimplemented from ThermoPhase.

Definition at line 50 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::getPartialMolarEnthalpies(), and Phase::mean_X().

◆ entropy_mole()

doublereal entropy_mole ( ) const

virtual

Molar entropy. Units: J/kmol/K.

Reimplemented from ThermoPhase.

Definition at line 56 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::getPartialMolarEntropies(), and Phase::mean_X().

◆ gibbs_mole()

doublereal gibbs_mole ( ) const

virtual

Molar Gibbs function. Units: J/kmol.

Reimplemented from ThermoPhase.

Definition at line 62 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::getChemPotentials(), and Phase::mean_X().

◆ cp_mole()

doublereal cp_mole ( ) const

virtual

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

Reimplemented from ThermoPhase.

Definition at line 68 of file IonsFromNeutralVPSSTP.cpp.

References ThermoPhase::getPartialMolarCp(), and Phase::mean_X().

◆ cv_mole()

doublereal cv_mole ( ) const

virtual

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

Reimplemented from ThermoPhase.

Definition at line 74 of file IonsFromNeutralVPSSTP.cpp.

References ThermoPhase::getPartialMolarCp(), and Phase::mean_X().

◆ getActivityCoefficients()

void getActivityCoefficients ( doublereal * ac ) const

virtual

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 91 of file IonsFromNeutralVPSSTP.cpp.

References GibbsExcessVPSSTP::lnActCoeff_Scaled_, Phase::m_kk, and IonsFromNeutralVPSSTP::s_update_lnActCoeff().

◆ getChemPotentials()

void getChemPotentials ( doublereal * mu ) const

virtual

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 104 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::anionList_, IonsFromNeutralVPSSTP::cationList_, IonsFromNeutralVPSSTP::fm_invert_ionForNeutral, IonsFromNeutralVPSSTP::ionSolnType_, IonsFromNeutralVPSSTP::lnActCoeff_NeutralMolecule_, GibbsExcessVPSSTP::moleFractions_, IonsFromNeutralVPSSTP::muNeutralMolecule_, IonsFromNeutralVPSSTP::neutralMoleculePhase_, IonsFromNeutralVPSSTP::passThroughList_, ThermoPhase::RT(), and Cantera::SmallNumber.

Referenced by IonsFromNeutralVPSSTP::gibbs_mole().

◆ getPartialMolarEnthalpies()

void getPartialMolarEnthalpies ( doublereal * hbar ) const

virtual

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 153 of file IonsFromNeutralVPSSTP.cpp.

References GibbsExcessVPSSTP::dlnActCoeffdT_Scaled_, VPStandardStateTP::getEnthalpy_RT(), Phase::m_kk, ThermoPhase::RT(), IonsFromNeutralVPSSTP::s_update_dlnActCoeffdT(), IonsFromNeutralVPSSTP::s_update_lnActCoeff(), and Phase::temperature().

Referenced by IonsFromNeutralVPSSTP::enthalpy_mole().

◆ getPartialMolarEntropies()

void getPartialMolarEntropies ( doublereal * sbar ) const

virtual

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 172 of file IonsFromNeutralVPSSTP.cpp.

References GibbsExcessVPSSTP::dlnActCoeffdT_Scaled_, Cantera::GasConstant, VPStandardStateTP::getEntropy_R(), GibbsExcessVPSSTP::lnActCoeff_Scaled_, Phase::m_kk, GibbsExcessVPSSTP::moleFractions_, IonsFromNeutralVPSSTP::s_update_dlnActCoeffdT(), IonsFromNeutralVPSSTP::s_update_lnActCoeff(), Cantera::SmallNumber, and Phase::temperature().

Referenced by IonsFromNeutralVPSSTP::entropy_mole().

◆ getdlnActCoeffds()

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

virtual

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 710 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::anionList_, IonsFromNeutralVPSSTP::cationList_, IonsFromNeutralVPSSTP::fm_invert_ionForNeutral, IonsFromNeutralVPSSTP::fm_neutralMolec_ions_, ThermoPhase::getdlnActCoeffds(), IonsFromNeutralVPSSTP::getNeutralMoleculeMoleGrads(), IonsFromNeutralVPSSTP::ionSolnType_, Phase::m_kk, GibbsExcessVPSSTP::moleFractions_, and IonsFromNeutralVPSSTP::passThroughList_.

◆ getdlnActCoeffdlnX_diag()

void getdlnActCoeffdlnX_diag ( doublereal * dlnActCoeffdlnX_diag ) const

virtual

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 193 of file IonsFromNeutralVPSSTP.cpp.

References GibbsExcessVPSSTP::dlnActCoeffdlnX_diag_, Phase::m_kk, IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnX_diag(), and IonsFromNeutralVPSSTP::s_update_lnActCoeff().

◆ getdlnActCoeffdlnN_diag()

void getdlnActCoeffdlnN_diag ( doublereal * dlnActCoeffdlnN_diag ) const

virtual

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 VPStandardStateTP.

Definition at line 203 of file IonsFromNeutralVPSSTP.cpp.

References GibbsExcessVPSSTP::dlnActCoeffdlnN_diag_, Phase::m_kk, IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN_diag(), and IonsFromNeutralVPSSTP::s_update_lnActCoeff().

◆ getdlnActCoeffdlnN()

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

virtual

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

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

units = 1 / kmol

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

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

Parameters

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

Reimplemented from GibbsExcessVPSSTP.

Definition at line 213 of file IonsFromNeutralVPSSTP.cpp.

References GibbsExcessVPSSTP::dlnActCoeffdlnN_, Phase::m_kk, IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN(), and IonsFromNeutralVPSSTP::s_update_lnActCoeff().

◆ getDissociationCoeffs()

void getDissociationCoeffs	(	vector_fp &	fm_neutralMolec_ions,
		vector_fp &	charges,
		std::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 83 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::fm_invert_ionForNeutral, IonsFromNeutralVPSSTP::fm_neutralMolec_ions_, and Phase::m_speciesCharge.

◆ getNeutralMolecMoleFractions()

void getNeutralMolecMoleFractions ( vector_fp & neutralMoleculeMoleFractions ) const

inline

Return the current value of the neutral mole fraction vector.

Parameters

neutralMoleculeMoleFractions Vector of neutral molecule mole fractions.

Definition at line 201 of file IonsFromNeutralVPSSTP.h.

References IonsFromNeutralVPSSTP::NeutralMolecMoleFractions_.

◆ getNeutralMoleculeMoleGrads()

void getNeutralMoleculeMoleGrads	(	const doublereal *const	dx,
		doublereal *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 360 of file IonsFromNeutralVPSSTP.cpp.

References AssertTrace, IonsFromNeutralVPSSTP::cationList_, IonsFromNeutralVPSSTP::fm_invert_ionForNeutral, IonsFromNeutralVPSSTP::fm_neutralMolec_ions_, IonsFromNeutralVPSSTP::ionSolnType_, Phase::m_kk, GibbsExcessVPSSTP::moleFractions_, Cantera::npos, IonsFromNeutralVPSSTP::numNeutralMoleculeSpecies_, and IonsFromNeutralVPSSTP::passThroughList_.

Referenced by IonsFromNeutralVPSSTP::getdlnActCoeffds().

◆ getCationList()

void getCationList ( std::vector< size_t > & cation ) const

inline

Get the list of cations in this object.

Parameters

cation List of cations

Definition at line 226 of file IonsFromNeutralVPSSTP.h.

References IonsFromNeutralVPSSTP::cationList_.

◆ getAnionList()

void getAnionList ( std::vector< size_t > & anion ) const

inline

Get the list of anions in this object.

Parameters

anion List of anions

Definition at line 234 of file IonsFromNeutralVPSSTP.h.

References IonsFromNeutralVPSSTP::anionList_.

◆ 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.

NOTE: This is a non-virtual function, which is not a member of the ThermoPhase base class.

Reimplemented from GibbsExcessVPSSTP.

Definition at line 225 of file IonsFromNeutralVPSSTP.cpp.

References Phase::assignDensity(), IonsFromNeutralVPSSTP::neutralMoleculePhase_, VPStandardStateTP::pressure(), and Phase::temperature().

◆ calcIonMoleFractions()

void calcIonMoleFractions ( doublereal *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 235 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::fm_neutralMolec_ions_, Phase::m_kk, IonsFromNeutralVPSSTP::NeutralMolecMoleFractions_, IonsFromNeutralVPSSTP::neutralMoleculePhase_, and IonsFromNeutralVPSSTP::numNeutralMoleculeSpecies_.

◆ 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 264 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::anionList_, AssertTrace, IonsFromNeutralVPSSTP::cationList_, IonsFromNeutralVPSSTP::fm_invert_ionForNeutral, IonsFromNeutralVPSSTP::fm_neutralMolec_ions_, IonsFromNeutralVPSSTP::ionSolnType_, Phase::m_kk, GibbsExcessVPSSTP::moleFractions_, IonsFromNeutralVPSSTP::moleFractionsTmp_, IonsFromNeutralVPSSTP::NeutralMolecMoleFractions_, Cantera::npos, IonsFromNeutralVPSSTP::numNeutralMoleculeSpecies_, and IonsFromNeutralVPSSTP::passThroughList_.

Referenced by IonsFromNeutralVPSSTP::compositionChanged().

◆ addSpecies()

bool addSpecies ( shared_ptr< Species > spec )

virtual

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

Reimplemented from GibbsExcessVPSSTP.

Definition at line 618 of file IonsFromNeutralVPSSTP.cpp.

References GibbsExcessVPSSTP::addSpecies(), IonsFromNeutralVPSSTP::anionList_, IonsFromNeutralVPSSTP::cationList_, IonsFromNeutralVPSSTP::fm_invert_ionForNeutral, IonsFromNeutralVPSSTP::fm_neutralMolec_ions_, IonsFromNeutralVPSSTP::indexSpecialSpecies_, Phase::m_kk, GibbsExcessVPSSTP::moleFractions_, IonsFromNeutralVPSSTP::moleFractionsTmp_, Cantera::npos, IonsFromNeutralVPSSTP::numNeutralMoleculeSpecies_, and IonsFromNeutralVPSSTP::passThroughList_.

◆ setNeutralMoleculePhase()

void setNeutralMoleculePhase ( shared_ptr< ThermoPhase > neutral )

Definition at line 592 of file IonsFromNeutralVPSSTP.cpp.

◆ getNeutralMoleculePhase()

shared_ptr< ThermoPhase > getNeutralMoleculePhase ( )

Definition at line 613 of file IonsFromNeutralVPSSTP.cpp.

◆ setParameters()

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

virtual

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 472 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::m_rootNode, and ThermoPhase::setParameters().

◆ initThermo()

void initThermo ( )

virtual

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

Reimplemented from VPStandardStateTP.

Definition at line 479 of file IonsFromNeutralVPSSTP.cpp.

References Phase::elementNames(), Cantera::factorOverlap(), IonsFromNeutralVPSSTP::fm_invert_ionForNeutral, IonsFromNeutralVPSSTP::fm_neutralMolec_ions_, AnyMap::fromYamlFile(), AnyMap::getString(), AnyMap::hasKey(), IonsFromNeutralVPSSTP::indexSpecialSpecies_, VPStandardStateTP::initThermo(), ThermoPhase::m_input, Phase::m_kk, IonsFromNeutralVPSSTP::m_rootNode, Phase::nAtoms(), Phase::nElements(), IonsFromNeutralVPSSTP::neutralMoleculePhase_, Cantera::newPhase(), Cantera::npos, and IonsFromNeutralVPSSTP::numNeutralMoleculeSpecies_.

◆ getParameters()

void getParameters ( AnyMap & phaseNode ) const

virtual

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

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

Reimplemented from ThermoPhase.

Definition at line 584 of file IonsFromNeutralVPSSTP.cpp.

References ThermoPhase::getParameters(), and IonsFromNeutralVPSSTP::neutralMoleculePhase_.

◆ setParametersFromXML()

void setParametersFromXML ( const XML_Node & eosdata )

virtual

Set equation of state parameter values from XML entries.

This method is called by function importPhase() when processing a phase definition in an input file. It should be overloaded in subclasses to set any parameters that are specific to that particular phase model. Note, this method is called before the phase is initialized with elements and/or species.

Parameters

eosdata An XML_Node object corresponding to the "thermo" entry for this phase in the input file.

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

Reimplemented from ThermoPhase.

Definition at line 647 of file IonsFromNeutralVPSSTP.cpp.

References XML_Node::child(), Cantera::get_XML_Node(), XML_Node::hasChild(), Cantera::newPhase(), and ThermoPhase::setParametersFromXML().

◆ 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 666 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::anionList_, IonsFromNeutralVPSSTP::cationList_, IonsFromNeutralVPSSTP::fm_invert_ionForNeutral, IonsFromNeutralVPSSTP::fm_neutralMolec_ions_, IonsFromNeutralVPSSTP::ionSolnType_, IonsFromNeutralVPSSTP::lnActCoeff_NeutralMolecule_, GibbsExcessVPSSTP::lnActCoeff_Scaled_, Phase::m_kk, IonsFromNeutralVPSSTP::neutralMoleculePhase_, and IonsFromNeutralVPSSTP::passThroughList_.

Referenced by IonsFromNeutralVPSSTP::getActivityCoefficients(), IonsFromNeutralVPSSTP::getdlnActCoeffdlnN(), IonsFromNeutralVPSSTP::getdlnActCoeffdlnN_diag(), IonsFromNeutralVPSSTP::getdlnActCoeffdlnX_diag(), IonsFromNeutralVPSSTP::getPartialMolarEnthalpies(), and IonsFromNeutralVPSSTP::getPartialMolarEntropies().

◆ 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 765 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::anionList_, IonsFromNeutralVPSSTP::cationList_, IonsFromNeutralVPSSTP::dlnActCoeffdT_NeutralMolecule_, GibbsExcessVPSSTP::dlnActCoeffdT_Scaled_, IonsFromNeutralVPSSTP::fm_invert_ionForNeutral, IonsFromNeutralVPSSTP::fm_neutralMolec_ions_, GibbsExcessVPSSTP::getdlnActCoeffdT(), IonsFromNeutralVPSSTP::ionSolnType_, Phase::m_kk, and IonsFromNeutralVPSSTP::passThroughList_.

Referenced by IonsFromNeutralVPSSTP::getPartialMolarEnthalpies(), and IonsFromNeutralVPSSTP::getPartialMolarEntropies().

◆ 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 815 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::anionList_, IonsFromNeutralVPSSTP::cationList_, GibbsExcessVPSSTP::dlnActCoeffdlnX_diag_, IonsFromNeutralVPSSTP::dlnActCoeffdlnX_diag_NeutralMolecule_, IonsFromNeutralVPSSTP::fm_invert_ionForNeutral, IonsFromNeutralVPSSTP::fm_neutralMolec_ions_, ThermoPhase::getdlnActCoeffdlnX_diag(), IonsFromNeutralVPSSTP::ionSolnType_, Phase::m_kk, and IonsFromNeutralVPSSTP::passThroughList_.

Referenced by IonsFromNeutralVPSSTP::getdlnActCoeffdlnX_diag().

◆ 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 865 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::anionList_, IonsFromNeutralVPSSTP::cationList_, GibbsExcessVPSSTP::dlnActCoeffdlnN_diag_, IonsFromNeutralVPSSTP::dlnActCoeffdlnN_diag_NeutralMolecule_, IonsFromNeutralVPSSTP::fm_invert_ionForNeutral, IonsFromNeutralVPSSTP::fm_neutralMolec_ions_, VPStandardStateTP::getdlnActCoeffdlnN_diag(), IonsFromNeutralVPSSTP::ionSolnType_, Phase::m_kk, and IonsFromNeutralVPSSTP::passThroughList_.

Referenced by IonsFromNeutralVPSSTP::getdlnActCoeffdlnN_diag().

◆ 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 915 of file IonsFromNeutralVPSSTP.cpp.

Referenced by IonsFromNeutralVPSSTP::getdlnActCoeffdlnN().

◆ compositionChanged()

void compositionChanged ( )

protectedvirtual

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 430 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::calcNeutralMoleculeMoleFractions(), GibbsExcessVPSSTP::compositionChanged(), IonsFromNeutralVPSSTP::NeutralMolecMoleFractions_, and IonsFromNeutralVPSSTP::neutralMoleculePhase_.

Member Data Documentation

◆ ionSolnType_

IonSolnType_enumType ionSolnType_

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 338 of file IonsFromNeutralVPSSTP.h.

Referenced by IonsFromNeutralVPSSTP::calcNeutralMoleculeMoleFractions(), IonsFromNeutralVPSSTP::getChemPotentials(), IonsFromNeutralVPSSTP::getdlnActCoeffds(), IonsFromNeutralVPSSTP::getNeutralMoleculeMoleGrads(), IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN(), IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN_diag(), IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnX_diag(), IonsFromNeutralVPSSTP::s_update_dlnActCoeffdT(), and IonsFromNeutralVPSSTP::s_update_lnActCoeff().

◆ numNeutralMoleculeSpecies_

size_t numNeutralMoleculeSpecies_

protected

Number of neutral molecule species.

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

Definition at line 345 of file IonsFromNeutralVPSSTP.h.

Referenced by IonsFromNeutralVPSSTP::addSpecies(), IonsFromNeutralVPSSTP::calcIonMoleFractions(), IonsFromNeutralVPSSTP::calcNeutralMoleculeMoleFractions(), IonsFromNeutralVPSSTP::getNeutralMoleculeMoleGrads(), and IonsFromNeutralVPSSTP::initThermo().

◆ indexSpecialSpecies_

size_t indexSpecialSpecies_

protected

Index of special species.

Definition at line 348 of file IonsFromNeutralVPSSTP.h.

Referenced by IonsFromNeutralVPSSTP::addSpecies(), and IonsFromNeutralVPSSTP::initThermo().

◆ fm_neutralMolec_ions_

vector_fp 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 357 of file IonsFromNeutralVPSSTP.h.

◆ fm_invert_ionForNeutral

std::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 383 of file IonsFromNeutralVPSSTP.h.

◆ NeutralMolecMoleFractions_

vector_fp NeutralMolecMoleFractions_

mutableprotected

Mole fractions using the Neutral Molecule Mole fraction basis.

Definition at line 386 of file IonsFromNeutralVPSSTP.h.

Referenced by IonsFromNeutralVPSSTP::calcIonMoleFractions(), IonsFromNeutralVPSSTP::calcNeutralMoleculeMoleFractions(), IonsFromNeutralVPSSTP::compositionChanged(), and IonsFromNeutralVPSSTP::getNeutralMolecMoleFractions().

◆ cationList_

std::vector<size_t> cationList_

protected

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

Definition at line 389 of file IonsFromNeutralVPSSTP.h.

◆ anionList_

std::vector<size_t> anionList_

protected

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

Definition at line 392 of file IonsFromNeutralVPSSTP.h.

◆ passThroughList_

std::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 396 of file IonsFromNeutralVPSSTP.h.

◆ neutralMoleculePhase_

shared_ptr<ThermoPhase> neutralMoleculePhase_

protected

This is a pointer to the neutral Molecule Phase.

Definition at line 399 of file IonsFromNeutralVPSSTP.h.

Referenced by IonsFromNeutralVPSSTP::calcDensity(), IonsFromNeutralVPSSTP::calcIonMoleFractions(), IonsFromNeutralVPSSTP::compositionChanged(), IonsFromNeutralVPSSTP::getChemPotentials(), IonsFromNeutralVPSSTP::getParameters(), IonsFromNeutralVPSSTP::initThermo(), and IonsFromNeutralVPSSTP::s_update_lnActCoeff().

◆ 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 403 of file IonsFromNeutralVPSSTP.h.

Referenced by IonsFromNeutralVPSSTP::initThermo(), and IonsFromNeutralVPSSTP::setParameters().

◆ geThermo

GibbsExcessVPSSTP* geThermo

private

Definition at line 406 of file IonsFromNeutralVPSSTP.h.

◆ y_

vector_fp y_

mutableprivate

Definition at line 409 of file IonsFromNeutralVPSSTP.h.

◆ dlnActCoeff_NeutralMolecule_

vector_fp dlnActCoeff_NeutralMolecule_

mutableprivate

Definition at line 410 of file IonsFromNeutralVPSSTP.h.

◆ dX_NeutralMolecule_

vector_fp dX_NeutralMolecule_

mutableprivate

Definition at line 411 of file IonsFromNeutralVPSSTP.h.

◆ m_work

vector_fp m_work

mutableprivate

Definition at line 412 of file IonsFromNeutralVPSSTP.h.

◆ moleFractionsTmp_

vector_fp moleFractionsTmp_

mutableprivate

Temporary mole fraction vector.

Definition at line 415 of file IonsFromNeutralVPSSTP.h.

Referenced by IonsFromNeutralVPSSTP::addSpecies(), and IonsFromNeutralVPSSTP::calcNeutralMoleculeMoleFractions().

◆ muNeutralMolecule_

vector_fp 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 425 of file IonsFromNeutralVPSSTP.h.

Referenced by IonsFromNeutralVPSSTP::getChemPotentials().

◆ lnActCoeff_NeutralMolecule_

vector_fp 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 435 of file IonsFromNeutralVPSSTP.h.

Referenced by IonsFromNeutralVPSSTP::getChemPotentials(), and IonsFromNeutralVPSSTP::s_update_lnActCoeff().

◆ dlnActCoeffdT_NeutralMolecule_

vector_fp 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 445 of file IonsFromNeutralVPSSTP.h.

Referenced by IonsFromNeutralVPSSTP::s_update_dlnActCoeffdT().

◆ dlnActCoeffdlnX_diag_NeutralMolecule_

vector_fp 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 456 of file IonsFromNeutralVPSSTP.h.

Referenced by IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnX_diag().

◆ dlnActCoeffdlnN_diag_NeutralMolecule_

vector_fp 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 467 of file IonsFromNeutralVPSSTP.h.

Referenced by IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN(), and IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN_diag().

◆ 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 477 of file IonsFromNeutralVPSSTP.h.

Referenced by IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN().

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

Public Member Functions

Protected Member Functions

Protected Attributes

Private Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

◆ IonsFromNeutralVPSSTP() [1/2]

◆ IonsFromNeutralVPSSTP() [2/2]

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()

◆ setParametersFromXML()

◆ 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_