#include <IonsFromNeutralVPSSTP.h>

Inheritance diagram for IonsFromNeutralVPSSTP:

Collaboration diagram for IonsFromNeutralVPSSTP:

Public Member Functions
void	constructPhaseFile (std::string inputFile, std::string id)
	The following methods are used in the process of constructing the phase and setting its parameters from a specification in an input file. More...

void	constructPhaseXML (XML_Node &phaseNode, std::string id)
	Import and initialize an IonsFromNeutralVPSSTP phase specification in an XML tree into the current object. More...

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. 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 void	initThermo ()

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

Constructors
	IonsFromNeutralVPSSTP ()

	IonsFromNeutralVPSSTP (const std::string &inputFile, const std::string &id="", ThermoPhase *neutralPhase=0)
	Construct and initialize an IonsFromNeutralVPSSTP object directly from an ASCII input file. More...

	IonsFromNeutralVPSSTP (XML_Node &phaseRoot, const std::string &id="", ThermoPhase *neutralPhase=0)
	Construct and initialize an IonsFromNeutralVPSSTP object directly from an XML database. More...

	IonsFromNeutralVPSSTP (const IonsFromNeutralVPSSTP &b)
	Copy constructor. More...

IonsFromNeutralVPSSTP &	operator= (const IonsFromNeutralVPSSTP &b)
	Assignment operator. More...

virtual	~IonsFromNeutralVPSSTP ()
	Destructor. More...

virtual ThermoPhase *	duplMyselfAsThermoPhase () const
	Duplication routine for objects which inherit from ThermoPhase. More...

Utilities
virtual int	eosType () const
	Equation of state type flag. 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 free Energy for an ideal gas. 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 w.r.t. More...

virtual void	getdlnActCoeffdlnX_diag (doublereal *dlnActCoeffdlnX_diag) const
	Get the array of log concentration-like derivatives of the log activity coefficients - diagonal component. More...

virtual void	getdlnActCoeffdlnN_diag (doublereal *dlnActCoeffdlnN_diag) const
	Get the array of log concentration-like derivatives of the log activity coefficients - diagonal components. More...

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

Setting the State
These methods set all or part of the thermodynamic state.
virtual void	setTemperature (const doublereal t)
	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 p)
	Set the temperature (K) and pressure (Pa) 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...

virtual void	setMassFractions (const doublereal *const y)
	Set the mass fractions to the specified values, and then normalize them so that they sum to 1.0. More...

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

virtual void	setMoleFractions (const doublereal *const x)
	Set the mole fractions to the specified values, and then normalize them so that they sum to 1.0. More...

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

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

Public Member Functions inherited from GibbsExcessVPSSTP
	GibbsExcessVPSSTP ()

	GibbsExcessVPSSTP (const GibbsExcessVPSSTP &b)
	Copy constructor. More...

GibbsExcessVPSSTP &	operator= (const GibbsExcessVPSSTP &b)
	Assignment operator. 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
	Returns the natural logarithm of the standard concentration of the kth species. More...

virtual void	getUnitsStandardConc (double *uA, int k=0, int sizeUA=6) const
	Returns the units of the standard and generalized concentrations Note they have the same units, as their ratio is defined to be equal to the activity of the kth species in the solution, which is unitless. 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...

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

	VPStandardStateTP (const VPStandardStateTP &b)
	Copy Constructor. More...

VPStandardStateTP &	operator= (const VPStandardStateTP &b)
	Assignment operator. More...

virtual	~VPStandardStateTP ()
	Destructor. 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...

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. 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 Enthalpy 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 at their standard states of solution at the current T and P of the solution. More...

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

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

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

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

virtual const vector_fp &	getStandardVolumes () const

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

void	setVPSSMgr (VPSSMgr *vp_ptr)
	set the VPSS Mgr More...

VPSSMgr *	provideVPSSMgr ()
	Return a pointer to the VPSSMgr for this phase. More...

void	createInstallPDSS (size_t k, const XML_Node &s, const XML_Node *phaseNode_ptr)

PDSS *	providePDSS (size_t k)

const PDSS *	providePDSS (size_t k) const

virtual void	getEnthalpy_RT_ref (doublereal *hrt) const
	Returns the vector of nondimensional enthalpies of the reference state at the current temperature of the solution and the reference pressure for the species. More...

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

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

virtual void	getGibbs_ref (doublereal *g) const

virtual void	getEntropy_R_ref (doublereal *er) const

virtual void	getCp_R_ref (doublereal *cprt) const

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...

virtual	~ThermoPhase ()
	Destructor. Deletes the species thermo manager. More...

	ThermoPhase (const ThermoPhase &right)
	Copy Constructor for the ThermoPhase object. More...

ThermoPhase &	operator= (const ThermoPhase &right)
	Assignment operator. More...

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

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

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

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

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

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

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

virtual doublereal	cv_vib (int, double) const

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	getdPartialMolarVolumes_dT (doublereal *d_vbar_dT) const
	Return an array of derivatives of partial molar volumes wrt temperature for the species in the mixture. More...

virtual void	getdPartialMolarVolumes_dP (doublereal *d_vbar_dP) const
	Return an array of derivatives of partial molar volumes wrt pressure for the species in the mixture. More...

virtual void	getdStandardVolumes_dT (doublereal *d_vol_dT) const
	Get the derivative of the molar volumes of the species standard states wrt temperature at the current T and P of the solution. More...

virtual void	getdStandardVolumes_dP (doublereal *d_vol_dP) const
	Get the derivative molar volumes of the species standard states wrt pressure at the current T and P of the solution. More...

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

virtual void	setReferenceComposition (const doublereal *const x)
	Sets the reference composition. More...

virtual void	getReferenceComposition (doublereal *const x) const
	Gets the reference composition. More...

doublereal	enthalpy_mass () const
	Specific enthalpy. More...

doublereal	intEnergy_mass () const
	Specific internal energy. More...

doublereal	entropy_mass () const
	Specific entropy. More...

doublereal	gibbs_mass () const
	Specific Gibbs function. More...

doublereal	cp_mass () const
	Specific heat at constant pressure. More...

doublereal	cv_mass () const
	Specific heat at constant volume. 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 (doublereal h, doublereal p, doublereal tol=1.e-4)
	Set the internally stored specific enthalpy (J/kg) and pressure (Pa) of the phase. More...

virtual void	setState_UV (doublereal u, doublereal v, doublereal tol=1.e-4)
	Set the specific internal energy (J/kg) and specific volume (m^3/kg). More...

virtual void	setState_SP (doublereal s, doublereal p, doublereal tol=1.e-4)
	Set the specific entropy (J/kg/K) and pressure (Pa). More...

virtual void	setState_SV (doublereal s, doublereal v, doublereal tol=1.e-4)
	Set the specific entropy (J/kg/K) and specific volume (m^3/kg). 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 *lambda_RT)
	This method is used by the ChemEquil equilibrium solver. More...

void	setElementPotentials (const vector_fp &lambda)
	Stores the element potentials in the ThermoPhase object. More...

bool	getElementPotentials (doublereal *lambda) const
	Returns the element potentials stored in the ThermoPhase object. 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	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...

void	setSpeciesThermo (SpeciesThermo *spthermo)
	Install a species thermodynamic property manager. More...

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

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

virtual void	installSlavePhases (Cantera::XML_Node *phaseNode)
	Add in species from Slave phases. More...

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

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

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

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

virtual void	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...

virtual	~Phase ()
	Destructor. More...

	Phase (const Phase &right)
	Copy Constructor. More...

Phase &	operator= (const Phase &right)
	Assignment operator. More...

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...

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

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...

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...

doublereal	size (size_t k) const
	This routine returns the size of species k. 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...

std::string	id () const
	Return the string id for the phase. More...

void	setID (const std::string &id)
	Set the string id for the phase. 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 Throws an exception if m is greater than nElements()-1. More...

void	checkElementArraySize (size_t mm) const
	Check that an array size is at least nElements() Throws an exception if mm is less than 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 Throws an exception if k is greater than nSpecies()-1. More...

void	checkSpeciesArraySize (size_t kk) const
	Check that an array size is at least nSpecies() Throws an exception if kk is less than 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...

void	getMoleFractionsByName (compositionMap &x) const
	Get the mole fractions by name. More...

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

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

doublereal	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...

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

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

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

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

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

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

doublereal	concentration (const size_t k) const
	Concentration of species k. 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 doublereal *	moleFractdivMMW () const
	Returns a const pointer to the start of the moleFraction/MW array. More...

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

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

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

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

virtual void	setDensity (const doublereal density_)
	Set the internally stored density (kg/m^3) of the phase Note the density of a phase is an independent variable. More...

virtual void	setMolarDensity (const doublereal molarDensity)
	Set the internally stored molar density (kmol/m^3) of the phase. 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	mean_Y (const doublereal *const Q) const
	Evaluate the mass-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...

doublereal	sum_xlogQ (doublereal *const Q) const
	Evaluate \( \sum_k X_k \log Q_k \). 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	addElement (const XML_Node &e)
	Add an element from an XML specification. More...

void	addUniqueElement (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, checking for uniqueness The uniqueness is checked by comparing the string symbol. More...

void	addUniqueElement (const XML_Node &e)
	Add an element, checking for uniqueness The uniqueness is checked by comparing the string symbol. More...

void	addElementsFromXML (const XML_Node &phase)
	Add all elements referenced in an XML_Node tree. More...

void	freezeElements ()
	Prohibit addition of more elements, and prepare to add species. More...

bool	elementsFrozen ()
	True if freezeElements has been called. More...

size_t	addUniqueElementAfterFreeze (const std::string &symbol, doublereal weight, int atomicNumber, doublereal entropy298=ENTROPY298_UNKNOWN, int elem_type=CT_ELEM_TYPE_ABSPOS)
	Add an element after elements have been frozen, checking for uniqueness The uniqueness is checked by comparing the string symbol. More...

void	addSpecies (const std::string &name, const doublereal *comp, doublereal charge=0.0, doublereal size=1.0)

void	addUniqueSpecies (const std::string &name, const doublereal *comp, doublereal charge=0.0, doublereal size=1.0)
	Add a species to the phase, checking for uniqueness of the name This routine checks for uniqueness of the string name. 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...

Public Attributes
ThermoPhase *	neutralMoleculePhase_
	This is a pointer to the neutral Molecule Phase. More...

Public Attributes inherited from Phase
enum CT_RealNumber_Range_Behavior	realNumberRangeBehavior_
	Overflow behavior of real number calculations involving this thermo object. 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...

size_t	indexSecondSpecialSpecies_
	Index of special species. More...

std::vector< double >	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...

std::vector< doublereal >	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...

Protected Attributes inherited from GibbsExcessVPSSTP
std::vector< doublereal >	moleFractions_
	Storage for the current values of the mole fractions of the species. More...

std::vector< doublereal >	lnActCoeff_Scaled_
	Storage for the current values of the activity coefficients of the species. More...

std::vector< doublereal >	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...

std::vector< doublereal >	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...

std::vector< doublereal >	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...

std::vector< doublereal >	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...

std::vector< doublereal >	m_pp
	Temporary storage space that is fair game. More...

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

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

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

doublereal	m_P0

VPSSMgr *	m_VPSS_ptr
	Pointer to the VPSS manager that calculates all of the standard state info efficiently. More...

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

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

vector_fp	m_lambdaRRT
	Vector of element potentials. More...

bool	m_hasElementPotentials
	Boolean indicating whether there is a valid set of saved element potentials for this phase. More...

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

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

std::vector< doublereal >	xMol_Ref
	Reference Mole Fraction Composition. 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_speciesSize
	Vector of species sizes. 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...

Private Member Functions
void	initLengths ()
	Initialize lengths of local variables after all species have been identified. More...

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_

bool	IOwnNThermoPhase_
	If true then we own the underlying neutral Molecule Phase. More...

std::vector< doublereal >	moleFractionsTmp_
	Temporary mole fraction vector. More...

std::vector< doublereal >	muNeutralMolecule_
	Storage vector for the neutral molecule chemical potentials. More...

std::vector< doublereal >	lnActCoeff_NeutralMolecule_
	Storage vector for the neutral molecule ln activity coefficients. More...

std::vector< doublereal >	dlnActCoeffdT_NeutralMolecule_
	Storage vector for the neutral molecule d ln activity coefficients dT. More...

std::vector< doublereal >	dlnActCoeffdlnX_diag_NeutralMolecule_
	Storage vector for the neutral molecule d ln activity coefficients dX - diagonal component. More...

std::vector< doublereal >	dlnActCoeffdlnN_diag_NeutralMolecule_
	Storage vector for the neutral molecule d ln activity coefficients dlnN - diagonal component. More...

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

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

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

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	setMolecularWeight (const int k, const double mw)
	Set the molecular weight of a single species to a given value. 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 GbbsExcessVPSSTP object. All of the e Excess Gibbs free energy formulations in this area employ symmetrical formulations.

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 72 of file IonsFromNeutralVPSSTP.h.

Constructor & Destructor Documentation

IonsFromNeutralVPSSTP ( )

Default constructor

Definition at line 31 of file IonsFromNeutralVPSSTP.cpp.

Referenced by IonsFromNeutralVPSSTP::duplMyselfAsThermoPhase().

IonsFromNeutralVPSSTP	(	const std::string &	inputFile,
		const std::string &	id = `""`,
		ThermoPhase *	neutralPhase = `0`
	)

Construct and initialize an IonsFromNeutralVPSSTP object directly from an ASCII input file.

This constructor is a shell around the routine initThermo(), with a reference to the XML database to get the info for the phase.

Parameters

inputFile	Name of the input file containing the phase XML data to set up the object
id	ID of the phase in the input file. Defaults to the empty string.
neutralPhase	The object takes a neutralPhase ThermoPhase object as input. It can either take a pointer to an existing object in the parameter list, in which case it does not own the object, or it can construct a neutral Phase as a slave object, in which case, it does own the slave object, for purposes of who gets to destroy the object. If this parameter is zero, then a slave neutral phase object is created and used.

Definition at line 42 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::constructPhaseFile(), IonsFromNeutralVPSSTP::IOwnNThermoPhase_, and IonsFromNeutralVPSSTP::neutralMoleculePhase_.

IonsFromNeutralVPSSTP	(	XML_Node &	phaseRoot,
		const std::string &	id = `""`,
		ThermoPhase *	neutralPhase = `0`
	)

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)
neutralPhase	The object takes a neutralPhase ThermoPhase object as input. It can either take a pointer to an existing object in the parameter list, in which case it does not own the object, or it can construct a neutral Phase as a slave object, in which case, it does own the slave object, for purposes of who gets to destroy the object. If this parameter is zero, then a slave neutral phase object is created and used.

Definition at line 59 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::constructPhaseXML(), IonsFromNeutralVPSSTP::IOwnNThermoPhase_, IonsFromNeutralVPSSTP::neutralMoleculePhase_, Phase::nSpecies(), and IonsFromNeutralVPSSTP::numNeutralMoleculeSpecies_.

IonsFromNeutralVPSSTP ( const IonsFromNeutralVPSSTP & b )

Copy constructor.

Parameters

b	class to be copied

Definition at line 79 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::operator=().

~IonsFromNeutralVPSSTP ( )

virtual

Destructor.

Definition at line 148 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::IOwnNThermoPhase_, and IonsFromNeutralVPSSTP::neutralMoleculePhase_.

Member Function Documentation

IonsFromNeutralVPSSTP & operator= ( const IonsFromNeutralVPSSTP & b )

Assignment operator.

Parameters

b	class to be copied.

Definition at line 92 of file IonsFromNeutralVPSSTP.cpp.

Referenced by IonsFromNeutralVPSSTP::IonsFromNeutralVPSSTP().

ThermoPhase * duplMyselfAsThermoPhase ( ) const

virtual

Duplication routine for objects which inherit from ThermoPhase.

This virtual routine can be used to duplicate ThermoPhase objects inherited from ThermoPhase even if the application only has a pointer to ThermoPhase to work with.

Reimplemented from GibbsExcessVPSSTP.

Definition at line 157 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::IonsFromNeutralVPSSTP().

Referenced by IonsFromNeutralVPSSTP::operator=().

void constructPhaseFile	(	std::string	inputFile,
		std::string	id
	)

The following methods are used in the process of constructing the phase and setting its parameters from a specification in an input file.

Initialization of an IonsFromNeutralVPSSTP phase using an XML file

This routine is a precursor to initThermo(XML_Node*) routine, which does most of the work.

Parameters

inputFile	XML file containing the description of the phase
id	Optional parameter identifying the name of the phase. If none is given, the first XML phase element will be used.

Definition at line 162 of file IonsFromNeutralVPSSTP.cpp.

References XML_Node::build(), IonsFromNeutralVPSSTP::constructPhaseXML(), Cantera::findInputFile(), Cantera::findXMLPhase(), and Phase::setXMLdata().

Referenced by IonsFromNeutralVPSSTP::IonsFromNeutralVPSSTP().

void constructPhaseXML	(	XML_Node &	phaseNode,
		std::string	id
	)

Import and initialize an IonsFromNeutralVPSSTP phase specification in an XML tree into the current object.

Here we read an XML description of the phase. We import descriptions of the elements that make up the species in a phase. We import information about the species, including their reference state thermodynamic polynomials. We then freeze the state of the species.

Then, we read the species molar volumes from the XML tree to finish the initialization.

Parameters

phaseNode	This object must be the phase node of a complete XML tree description of the phase, including all of the species data. In other words while "phase" must point to an XML phase object, it must have sibling nodes "speciesData" that describe the species in the phase.
id	ID of the phase. If nonnull, a check is done to see if phaseNode is pointing to the phase with the correct id.

Definition at line 191 of file IonsFromNeutralVPSSTP.cpp.

References XML_Node::attrib(), XML_Node::child(), Cantera::get_XML_Node(), XML_Node::hasChild(), XML_Node::id(), Cantera::importPhase(), Cantera::lowercase(), IonsFromNeutralVPSSTP::neutralMoleculePhase_, and Cantera::newPhase().

Referenced by IonsFromNeutralVPSSTP::constructPhaseFile(), IonsFromNeutralVPSSTP::IonsFromNeutralVPSSTP(), and Cantera::newPhase().

int eosType ( ) const

virtual

Equation of state type flag.

The ThermoPhase base class returns zero. Subclasses should define this to return a unique non-zero value. Known constants defined for this purpose are listed in mix_defs.h. The MolalityVPSSTP class also returns zero, as it is a non-complete class.

Reimplemented from ThermoPhase.

Definition at line 254 of file IonsFromNeutralVPSSTP.cpp.

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 263 of file IonsFromNeutralVPSSTP.cpp.

References DATA_PTR, IonsFromNeutralVPSSTP::getPartialMolarEnthalpies(), GibbsExcessVPSSTP::m_pp, and Phase::mean_X().

doublereal entropy_mole ( ) const

virtual

Molar entropy. Units: J/kmol/K.

Reimplemented from ThermoPhase.

Definition at line 269 of file IonsFromNeutralVPSSTP.cpp.

References DATA_PTR, IonsFromNeutralVPSSTP::getPartialMolarEntropies(), GibbsExcessVPSSTP::m_pp, and Phase::mean_X().

doublereal gibbs_mole ( ) const

virtual

Molar Gibbs free Energy for an ideal gas. Units = J/kmol.

Reimplemented from ThermoPhase.

Definition at line 275 of file IonsFromNeutralVPSSTP.cpp.

References DATA_PTR, IonsFromNeutralVPSSTP::getChemPotentials(), GibbsExcessVPSSTP::m_pp, and Phase::mean_X().

doublereal cp_mole ( ) const

virtual

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

Reimplemented from ThermoPhase.

Definition at line 281 of file IonsFromNeutralVPSSTP.cpp.

References DATA_PTR, ThermoPhase::getPartialMolarCp(), GibbsExcessVPSSTP::m_pp, and Phase::mean_X().

doublereal cv_mole ( ) const

virtual

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

Reimplemented from ThermoPhase.

Definition at line 287 of file IonsFromNeutralVPSSTP.cpp.

References DATA_PTR, ThermoPhase::getPartialMolarCp(), GibbsExcessVPSSTP::m_pp, and Phase::mean_X().

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 306 of file IonsFromNeutralVPSSTP.cpp.

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

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 325 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::anionList_, IonsFromNeutralVPSSTP::cationList_, DATA_PTR, IonsFromNeutralVPSSTP::fm_invert_ionForNeutral, Cantera::GasConstant, ThermoPhase::getChemPotentials(), ThermoPhase::getLnActivityCoefficients(), ThermoPhase::getStandardChemPotentials(), IonsFromNeutralVPSSTP::ionSolnType_, IonsFromNeutralVPSSTP::lnActCoeff_NeutralMolecule_, GibbsExcessVPSSTP::moleFractions_, IonsFromNeutralVPSSTP::muNeutralMolecule_, IonsFromNeutralVPSSTP::neutralMoleculePhase_, IonsFromNeutralVPSSTP::passThroughList_, Cantera::SmallNumber, and Phase::temperature().

Referenced by IonsFromNeutralVPSSTP::gibbs_mole().

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 382 of file IonsFromNeutralVPSSTP.cpp.

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

Referenced by IonsFromNeutralVPSSTP::enthalpy_mole().

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 408 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().

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

virtual

Get the change in activity coefficients w.r.t.

change 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

Reimplemented from ThermoPhase.

Definition at line 1074 of file IonsFromNeutralVPSSTP.cpp.

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

void getdlnActCoeffdlnX_diag ( doublereal * dlnActCoeffdlnX_diag ) const

virtual

Get the array of log concentration-like derivatives of the log activity coefficients - diagonal component.

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. This quantity is to be used in conjunction with derivatives of that concentration-like variable when the derivative of the chemical potential is taken.

units = dimensionless

Parameters

dlnActCoeffdlnX_diag Output vector of log(mole fraction) derivatives of the log Activity Coefficients. length = m_kk

Reimplemented from ThermoPhase.

Definition at line 434 of file IonsFromNeutralVPSSTP.cpp.

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

void getdlnActCoeffdlnN_diag ( doublereal * dlnActCoeffdlnN_diag ) const

virtual

Get the array of log concentration-like derivatives of the log activity coefficients - diagonal components.

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 species mole numbe. This routine just does the diagonal entries.

units = dimensionless

Parameters

dlnActCoeffdlnN_diag Output vector of diagonal components of the log(mole fraction) derivatives of the log Activity Coefficients. length = m_kk

Reimplemented from VPStandardStateTP.

Definition at line 444 of file IonsFromNeutralVPSSTP.cpp.

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

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

virtual

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

Implementations should take the derivative of the logarithm of the activity coefficient with respect to a log of a species mole number (with all other species mole numbers held constant)

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 454 of file IonsFromNeutralVPSSTP.cpp.

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

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 298 of file IonsFromNeutralVPSSTP.cpp.

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

Referenced by LTI_StefanMaxwell_PPN::getMatrixTransProp().

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 390 of file IonsFromNeutralVPSSTP.h.

References IonsFromNeutralVPSSTP::NeutralMolecMoleFractions_.

Referenced by LTI_StefanMaxwell_PPN::getMatrixTransProp().

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, i.e., 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 636 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_, Cantera::npos, IonsFromNeutralVPSSTP::numNeutralMoleculeSpecies_, and IonsFromNeutralVPSSTP::passThroughList_.

Referenced by IonsFromNeutralVPSSTP::getdlnActCoeffds().

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 417 of file IonsFromNeutralVPSSTP.h.

References IonsFromNeutralVPSSTP::cationList_.

Referenced by LTI_StefanMaxwell_PPN::getMatrixTransProp().

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 425 of file IonsFromNeutralVPSSTP.h.

References IonsFromNeutralVPSSTP::anionList_.

Referenced by LTI_StefanMaxwell_PPN::getMatrixTransProp().

void setTemperature ( const doublereal temp )

virtual

Set the temperature of the phase.

Currently this passes down to setState_TP(). It does not make sense to calculate the standard state without first setting T and P.

Parameters

temp	Temperature (kelvin)

Reimplemented from VPStandardStateTP.

Definition at line 466 of file IonsFromNeutralVPSSTP.cpp.

References VPStandardStateTP::pressure(), and IonsFromNeutralVPSSTP::setState_TP().

void setPressure ( doublereal p )

virtual

Set the internally stored pressure (Pa) at constant temperature and composition.

This method sets the pressure within the object. The water model is a completely compressible model. Also, the dielectric constant is pressure dependent.

Parameters

p	input Pressure (Pa)

Todo:: Implement a variable pressure capability

Reimplemented from GibbsExcessVPSSTP.

Definition at line 471 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::setState_TP(), and Phase::temperature().

void setState_TP	(	doublereal	t,
		doublereal	p
	)

virtual

Set the temperature (K) and pressure (Pa)

Setting the pressure may involve the solution of a nonlinear equation.

Parameters

t	Temperature (K)
p	Pressure (Pa)

Reimplemented from GibbsExcessVPSSTP.

Definition at line 476 of file IonsFromNeutralVPSSTP.cpp.

References Phase::density(), IonsFromNeutralVPSSTP::neutralMoleculePhase_, Phase::setDensity(), VPStandardStateTP::setState_TP(), and ThermoPhase::setState_TP().

Referenced by IonsFromNeutralVPSSTP::setPressure(), and IonsFromNeutralVPSSTP::setTemperature().

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 491 of file IonsFromNeutralVPSSTP.cpp.

References DATA_PTR, IonsFromNeutralVPSSTP::fm_neutralMolec_ions_, Phase::getMoleFractions(), Phase::m_kk, IonsFromNeutralVPSSTP::NeutralMolecMoleFractions_, IonsFromNeutralVPSSTP::neutralMoleculePhase_, and IonsFromNeutralVPSSTP::numNeutralMoleculeSpecies_.

void calcNeutralMoleculeMoleFractions ( ) const

virtual

Calculate neutral molecule mole fractions.

This routine calculates the neutral molecule mole fraction given the vector of ion mole fractions, i.e., 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 527 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::anionList_, AssertTrace, IonsFromNeutralVPSSTP::cationList_, IonsFromNeutralVPSSTP::fm_invert_ionForNeutral, IonsFromNeutralVPSSTP::fm_neutralMolec_ions_, Cantera::fp2str(), IonsFromNeutralVPSSTP::ionSolnType_, Phase::m_kk, GibbsExcessVPSSTP::moleFractions_, IonsFromNeutralVPSSTP::moleFractionsTmp_, IonsFromNeutralVPSSTP::NeutralMolecMoleFractions_, Cantera::npos, IonsFromNeutralVPSSTP::numNeutralMoleculeSpecies_, and IonsFromNeutralVPSSTP::passThroughList_.

Referenced by IonsFromNeutralVPSSTP::setConcentrations(), IonsFromNeutralVPSSTP::setMassFractions(), IonsFromNeutralVPSSTP::setMassFractions_NoNorm(), IonsFromNeutralVPSSTP::setMoleFractions(), and IonsFromNeutralVPSSTP::setMoleFractions_NoNorm().

void setMassFractions ( const doublereal *const y )

virtual

Set the mass fractions to the specified values, and then normalize them so that they sum to 1.0.

Parameters

y	Array of unnormalized mass fraction values (input). Must have a length greater than or equal to the number of species.
y	Input vector of mass fractions. Length is m_kk.

Reimplemented from GibbsExcessVPSSTP.

Definition at line 741 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::calcNeutralMoleculeMoleFractions(), DATA_PTR, IonsFromNeutralVPSSTP::NeutralMolecMoleFractions_, IonsFromNeutralVPSSTP::neutralMoleculePhase_, GibbsExcessVPSSTP::setMassFractions(), and Phase::setMoleFractions().

void setMassFractions_NoNorm ( const doublereal *const y )

virtual

Set the mass fractions to the specified values without normalizing.

This is useful when the normalization condition is being handled by some other means, for example by a constraint equation as part of a larger set of equations.

Parameters

y	Input vector of mass fractions. Length is m_kk.

Reimplemented from GibbsExcessVPSSTP.

Definition at line 748 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::calcNeutralMoleculeMoleFractions(), DATA_PTR, IonsFromNeutralVPSSTP::NeutralMolecMoleFractions_, IonsFromNeutralVPSSTP::neutralMoleculePhase_, GibbsExcessVPSSTP::setMassFractions_NoNorm(), and Phase::setMoleFractions().

void setMoleFractions ( const doublereal *const x )

virtual

Set the mole fractions to the specified values, and then normalize them so that they sum to 1.0.

Parameters

x	Array of unnormalized mole fraction values (input). Must have a length greater than or equal to the number of species.
x	Input vector of mole fractions. Length is m_kk.

Reimplemented from GibbsExcessVPSSTP.

Definition at line 755 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::calcNeutralMoleculeMoleFractions(), DATA_PTR, IonsFromNeutralVPSSTP::NeutralMolecMoleFractions_, IonsFromNeutralVPSSTP::neutralMoleculePhase_, GibbsExcessVPSSTP::setMoleFractions(), and Phase::setMoleFractions().

void setMoleFractions_NoNorm ( const doublereal *const x )

virtual

Set the mole fractions to the specified values without normalizing.

This is useful when the normalization condition is being handled by some other means, for example by a constraint equation as part of a larger set of equations.

Parameters

x	Input vector of mole fractions. Length is m_kk.

Reimplemented from GibbsExcessVPSSTP.

Definition at line 762 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::calcNeutralMoleculeMoleFractions(), DATA_PTR, IonsFromNeutralVPSSTP::NeutralMolecMoleFractions_, IonsFromNeutralVPSSTP::neutralMoleculePhase_, GibbsExcessVPSSTP::setMoleFractions_NoNorm(), and Phase::setMoleFractions_NoNorm().

void setConcentrations ( const doublereal *const c )

virtual

Set the concentrations to the specified values within the phase.

Parameters

c	The input vector to this routine is in dimensional units. For volumetric phases c[k] is the concentration of the kth species in kmol/m3. For surface phases, c[k] is the concentration in kmol/m2. The length of the vector is the number of species in the phase.

Reimplemented from GibbsExcessVPSSTP.

Definition at line 769 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::calcNeutralMoleculeMoleFractions(), DATA_PTR, IonsFromNeutralVPSSTP::NeutralMolecMoleFractions_, IonsFromNeutralVPSSTP::neutralMoleculePhase_, GibbsExcessVPSSTP::setConcentrations(), and Phase::setMoleFractions().

void initThermo ( )

virtual

Initialize. This method is provided to allow subclasses to perform any initialization required after all species have been added. For example, it might be used to resize internal work arrays that must have an entry for each species. The base class implementation does nothing, and subclasses that do not require initialization do not need to overload this method. When importing a CTML phase description, this method is called just prior to returning from function importPhase().

Reimplemented from GibbsExcessVPSSTP.

Definition at line 780 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::initLengths(), and GibbsExcessVPSSTP::initThermo().

void initThermoXML	(	XML_Node &	phaseNode,
		const std::string &	id
	)

virtual

Import and initialize a ThermoPhase object.

Parameters

phaseNode	This object must be the phase node of a complete XML tree description of the phase, including all of the species data. In other words while "phase" must point to an XML phase object, it must have sibling nodes "speciesData" that describe the species in the phase.
id	ID of the phase. If nonnull, a check is done to see if phaseNode is pointing to the phase with the correct id.

Reimplemented from VPStandardStateTP.

Definition at line 844 of file IonsFromNeutralVPSSTP.cpp.

void initLengths ( )

private

Initialize lengths of local variables after all species have been identified.

Definition at line 786 of file IonsFromNeutralVPSSTP.cpp.

Referenced by IonsFromNeutralVPSSTP::initThermo().

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 1026 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::anionList_, IonsFromNeutralVPSSTP::cationList_, DATA_PTR, IonsFromNeutralVPSSTP::fm_invert_ionForNeutral, IonsFromNeutralVPSSTP::fm_neutralMolec_ions_, ThermoPhase::getLnActivityCoefficients(), 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().

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 1138 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::anionList_, IonsFromNeutralVPSSTP::cationList_, DATA_PTR, 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().

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)

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 1191 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::anionList_, IonsFromNeutralVPSSTP::cationList_, DATA_PTR, 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().

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 1244 of file IonsFromNeutralVPSSTP.cpp.

References IonsFromNeutralVPSSTP::anionList_, IonsFromNeutralVPSSTP::cationList_, DATA_PTR, 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().

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 1297 of file IonsFromNeutralVPSSTP.cpp.

Referenced by IonsFromNeutralVPSSTP::getdlnActCoeffdlnN().

Member Data Documentation

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 624 of file IonsFromNeutralVPSSTP.h.

size_t numNeutralMoleculeSpecies_

protected

Number of neutral molecule species.

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

Definition at line 631 of file IonsFromNeutralVPSSTP.h.

Referenced by IonsFromNeutralVPSSTP::calcIonMoleFractions(), IonsFromNeutralVPSSTP::calcNeutralMoleculeMoleFractions(), IonsFromNeutralVPSSTP::getNeutralMoleculeMoleGrads(), IonsFromNeutralVPSSTP::initLengths(), IonsFromNeutralVPSSTP::initThermoXML(), IonsFromNeutralVPSSTP::IonsFromNeutralVPSSTP(), and IonsFromNeutralVPSSTP::operator=().

size_t indexSpecialSpecies_

protected

Index of special species.

Definition at line 634 of file IonsFromNeutralVPSSTP.h.

Referenced by IonsFromNeutralVPSSTP::initThermoXML(), and IonsFromNeutralVPSSTP::operator=().

size_t indexSecondSpecialSpecies_

protected

Index of special species.

Definition at line 637 of file IonsFromNeutralVPSSTP.h.

Referenced by IonsFromNeutralVPSSTP::initThermoXML(), and IonsFromNeutralVPSSTP::operator=().

std::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 647 of file IonsFromNeutralVPSSTP.h.

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 675 of file IonsFromNeutralVPSSTP.h.

std::vector<doublereal> NeutralMolecMoleFractions_

mutableprotected

Mole fractions using the Neutral Molecule Mole fraction basis.

Definition at line 678 of file IonsFromNeutralVPSSTP.h.

Referenced by IonsFromNeutralVPSSTP::calcIonMoleFractions(), IonsFromNeutralVPSSTP::calcNeutralMoleculeMoleFractions(), IonsFromNeutralVPSSTP::getNeutralMolecMoleFractions(), IonsFromNeutralVPSSTP::initLengths(), IonsFromNeutralVPSSTP::operator=(), IonsFromNeutralVPSSTP::setConcentrations(), IonsFromNeutralVPSSTP::setMassFractions(), IonsFromNeutralVPSSTP::setMassFractions_NoNorm(), IonsFromNeutralVPSSTP::setMoleFractions(), and IonsFromNeutralVPSSTP::setMoleFractions_NoNorm().

std::vector<size_t> cationList_

protected

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

Definition at line 681 of file IonsFromNeutralVPSSTP.h.

std::vector<size_t> anionList_

protected

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

Definition at line 684 of file IonsFromNeutralVPSSTP.h.

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 691 of file IonsFromNeutralVPSSTP.h.

ThermoPhase* neutralMoleculePhase_

This is a pointer to the neutral Molecule Phase.

If the variable, IOwnNThermoPhase_ is true, then we own the pointer. If not, then this is considered a shallow pointer.

Definition at line 699 of file IonsFromNeutralVPSSTP.h.

bool IOwnNThermoPhase_

private

If true then we own the underlying neutral Molecule Phase.

If this is false, then the neutral molecule phase is considered as a shallow pointer.

Definition at line 713 of file IonsFromNeutralVPSSTP.h.

Referenced by IonsFromNeutralVPSSTP::IonsFromNeutralVPSSTP(), IonsFromNeutralVPSSTP::operator=(), and IonsFromNeutralVPSSTP::~IonsFromNeutralVPSSTP().

std::vector<doublereal> moleFractionsTmp_

mutableprivate

Temporary mole fraction vector.

Definition at line 716 of file IonsFromNeutralVPSSTP.h.

Referenced by IonsFromNeutralVPSSTP::calcNeutralMoleculeMoleFractions(), IonsFromNeutralVPSSTP::getNeutralMoleculeMoleGrads(), IonsFromNeutralVPSSTP::initLengths(), and IonsFromNeutralVPSSTP::operator=().

std::vector<doublereal> 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 726 of file IonsFromNeutralVPSSTP.h.

Referenced by IonsFromNeutralVPSSTP::getChemPotentials(), IonsFromNeutralVPSSTP::initLengths(), and IonsFromNeutralVPSSTP::operator=().

std::vector<doublereal> 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 736 of file IonsFromNeutralVPSSTP.h.

Referenced by IonsFromNeutralVPSSTP::getChemPotentials(), IonsFromNeutralVPSSTP::initLengths(), IonsFromNeutralVPSSTP::operator=(), and IonsFromNeutralVPSSTP::s_update_lnActCoeff().

std::vector<doublereal> 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 745 of file IonsFromNeutralVPSSTP.h.

Referenced by IonsFromNeutralVPSSTP::initLengths(), IonsFromNeutralVPSSTP::operator=(), and IonsFromNeutralVPSSTP::s_update_dlnActCoeffdT().

std::vector<doublereal> 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 754 of file IonsFromNeutralVPSSTP.h.

Referenced by IonsFromNeutralVPSSTP::initLengths(), IonsFromNeutralVPSSTP::operator=(), and IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnX_diag().

std::vector<doublereal> 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 763 of file IonsFromNeutralVPSSTP.h.

Referenced by IonsFromNeutralVPSSTP::initLengths(), IonsFromNeutralVPSSTP::operator=(), IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN(), and IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN_diag().

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 772 of file IonsFromNeutralVPSSTP.h.

Referenced by IonsFromNeutralVPSSTP::initLengths(), IonsFromNeutralVPSSTP::operator=(), and IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN().

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

Public Member Functions

Public Attributes

Protected Attributes

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation