HMWSoln Class Reference
[Thermodynamic Properties]

Class HMWSoln represents a dilute or concentrated liquid electrolyte phase which obeys the Pitzer formulation for nonideality. More...

#include <HMWSoln.h>

Inheritance diagram for HMWSoln:

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Collaboration diagram for HMWSoln:

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List of all members.

Public Member Functions
	HMWSoln ()
	Default Constructor.
	HMWSoln (std::string inputFile, std::string id="")
	Construct and initialize an HMWSoln ThermoPhase object directly from an asci input file.
	HMWSoln (XML_Node &phaseRef, std::string id="")
	Construct and initialize an HMWSoln ThermoPhase object directly from an XML database.
	HMWSoln (const HMWSoln &right)
	Copy Constructor.
HMWSoln &	operator= (const HMWSoln &right)
	Asignment operator.
	HMWSoln (int testProb)
	This is a special constructor, used to replicate test problems during the initial verification of the object.
virtual	~HMWSoln ()
	Destructor.
ThermoPhase *	duplMyselfAsThermoPhase () const
	Duplicator from the ThermoPhase parent class.
virtual void	setParameters (int n, doublereal *const c)
	Set the equation of state parameters.
virtual void	getParameters (int &n, doublereal *const c) const
	Get the equation of state parameters in a vector.
virtual void	setParametersFromXML (const XML_Node &eosdata)
	Set equation of state parameter values from XML entries.
SpeciesThermo &	speciesThermo ()
	Return a reference to the species thermodynamic property manager.
void	constructPhaseFile (std::string inputFile, std::string id)
	Initialization of a HMWSoln phase using an xml file.
void	constructPhaseXML (XML_Node &phaseNode, std::string id)
	Import and initialize a HMWSoln phase specification in an XML tree into the current object.
virtual void	initThermo ()
	Internal initialization required after all species have been added.
virtual void	initThermoXML (XML_Node &phaseNode, std::string id)
	Initialize the phase parameters from an XML file.
double	speciesMolarVolume (int k) const
	Report the molar volume of species k.
virtual double	A_Debye_TP (double temperature=-1.0, double pressure=-1.0) const
	Value of the Debye Huckel constant as a function of temperature and pressure.
virtual double	dA_DebyedT_TP (double temperature=-1.0, double pressure=-1.0) const
	Value of the derivative of the Debye Huckel constant with respect to temperature as a function of temperature and pressure.
virtual double	dA_DebyedP_TP (double temperature=-1.0, double pressure=-1.0) const
	Value of the derivative of the Debye Huckel constant with respect to pressure, as a function of temperature and pressure.
double	ADebye_L (double temperature=-1.0, double pressure=-1.0) const
	Return Pitzer's definition of A_L.
double	ADebye_J (double temperature=-1.0, double pressure=-1.0) const
	Return Pitzer's definition of A_J.
double	ADebye_V (double temperature=-1.0, double pressure=-1.0) const
	Return Pitzer's definition of A_V.
virtual double	d2A_DebyedT2_TP (double temperature=-1.0, double pressure=-1.0) const
	Value of the 2nd derivative of the Debye Huckel constant with respect to temperature as a function of temperature and pressure.
double	AionicRadius (int k=0) const
	Reports the ionic radius of the kth species.
int	formPitzer () const
	formPitzer():
void	printCoeffs () const
	Print out all of the input coefficients.
void	getUnscaledMolalityActivityCoefficients (doublereal *acMolality) const
	Get the array of unscaled non-dimensional molality based activity coefficients at the current solution temperature, pressure, and solution concentration.
int	debugPrinting ()
	Return int specifying the amount of debug printing.
virtual void	setStateFromXML (const XML_Node &state)
	Set equation of state parameter values from XML entries.
void	setState_TPM (doublereal t, doublereal p, const doublereal *const molalities)
	Set the temperature (K), pressure (Pa), and molalities (gmol kg-1) of the solutes.
void	setState_TPM (doublereal t, doublereal p, compositionMap &m)
	Set the temperature (K), pressure (Pa), and molalities.
void	setState_TPM (doublereal t, doublereal p, const std::string &m)
	Set the temperature (K), pressure (Pa), and molalities.
virtual std::string	report (bool show_thermo=true) const
	returns a summary of the state of the phase as a string
doublereal	_RT () const
	Return the Gas Constant multiplied by the current temperature.
bool	chargeNeutralityNecessary () const
	Returns the chargeNeutralityNecessity boolean.
XML_Node &	xml ()
	Returns a reference to the XML_Node storred for the phase.
std::string	id () const
	Return the string id for the phase.
void	setID (std::string id)
	Set the string id for the phase.
std::string	name () const
	Return the name of the phase.
void	setName (std::string nm)
	Sets the string name for the phase.
void	saveState (vector_fp &state) const
	Save the current internal state of the phase.
void	saveState (int lenstate, doublereal *state) const
	Write to array 'state' the current internal state.
void	restoreState (const vector_fp &state)
	Restore a state saved on a previous call to saveState.
void	restoreState (int lenstate, const doublereal *state)
	Restore the state of the phase from a previously saved state vector.
void	setMoleFractionsByName (compositionMap &xMap)
	Set the species mole fractions by name.
void	setMoleFractionsByName (const std::string &x)
	Set the mole fractions of a group of species by name.
void	setMassFractionsByName (compositionMap &yMap)
	Set the species mass fractions by name.
void	setMassFractionsByName (const std::string &x)
	Set the species mass fractions by name.
void	setState_TRX (doublereal t, doublereal dens, const doublereal *x)
	Set the internally storred temperature (K), density, and mole fractions.
void	setState_TRX (doublereal t, doublereal dens, compositionMap &x)
	Set the internally storred temperature (K), density, and mole fractions.
void	setState_TRY (doublereal t, doublereal dens, const doublereal *y)
	Set the internally storred temperature (K), density, and mass fractions.
void	setState_TRY (doublereal t, doublereal dens, compositionMap &y)
	Set the internally storred temperature (K), density, and mass fractions.
void	setState_TNX (doublereal t, doublereal n, const doublereal *x)
	Set the internally storred temperature (K), molar density (kmol/m^3), and mole fractions.
void	setState_TR (doublereal t, doublereal rho)
	Set the internally storred temperature (K) and density (kg/m^3).
void	setState_TX (doublereal t, doublereal *x)
	Set the internally storred temperature (K) and mole fractions.
void	setState_TY (doublereal t, doublereal *y)
	Set the internally storred temperature (K) and mass fractions.
void	setState_RX (doublereal rho, doublereal *x)
	Set the density (kg/m^3) and mole fractions.
void	setState_RY (doublereal rho, doublereal *y)
	Set the density (kg/m^3) and mass fractions.
void	getMolecularWeights (vector_fp &weights) const
	Copy the vector of molecular weights into vector weights.
void	getMolecularWeights (int iwt, doublereal *weights) const
	Copy the vector of molecular weights into array weights.
void	getMolecularWeights (doublereal *weights) const
	Copy the vector of molecular weights into array weights.
const array_fp &	molecularWeights () const
	Return a const reference to the internal vector of molecular weights.
void	getMoleFractionsByName (compositionMap &x) const
	Get the mole fractions by name.
doublereal	moleFraction (int k) const
	Return the mole fraction of a single species.
doublereal	moleFraction (std::string name) const
	Return the mole fraction of a single species.
doublereal	massFraction (int k) const
	Return the mass fraction of a single species.
doublereal	massFraction (std::string name) const
	Return the mass fraction of a single species.
doublereal	chargeDensity () const
	Charge density [C/m^3].
int	nDim () const
	Returns the number of spatial dimensions (1, 2, or 3).
void	setNDim (int ndim)
	Set the number of spatial dimensions (1, 2, or 3).
virtual void	freezeSpecies ()
	Finished adding species, prepare to use them for calculation of mixture properties.
virtual bool	ready () const
	True if both elements and species have been frozen.
int	nSpecies () const
	Returns the number of species in the phase.
doublereal	molecularWeight (int k) const
	Molecular weight of species `k`.
doublereal	molarMass (int k) const
	Return the Molar mass of species `k`.
doublereal	charge (int k) const
doublereal	nAtoms (int k, int m) const
	Number of atoms of element `m` in species `k`.
void	getAtoms (int k, double *atomArray) const
	Get a vector containing the atomic composition of species k.
void	stateMFChangeCalc (bool forceChange=false)
	Every time the mole fractions have changed, this routine will increment the stateMFNumber.
int	stateMFNumber () const
	Return the state number.
Utilities

virtual int	eosType () const
	Equation of state type flag.
Molar Thermodynamic Properties of the Solution --------------

virtual doublereal	enthalpy_mole () const
	Molar enthalpy. Units: J/kmol.
virtual doublereal	relative_enthalpy () const
	Excess molar enthalpy of the solution from the mixing process.
virtual doublereal	relative_molal_enthalpy () const
	Excess molar enthalpy of the solution from the mixing process on a molality basis.
virtual doublereal	intEnergy_mole () const
	Molar internal energy. Units: J/kmol.
virtual doublereal	entropy_mole () const
	Molar entropy. Units: J/kmol/K.
virtual doublereal	gibbs_mole () const
	Molar Gibbs function. Units: J/kmol.
virtual doublereal	cp_mole () const
	Molar heat capacity at constant pressure. Units: J/kmol/K.
virtual doublereal	cv_mole () const
	Molar heat capacity at constant volume. Units: J/kmol/K.
Activities, Standard States, and Activity Concentrations
The activity 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 the pressure. Activity is assumed to be molality-based here.
virtual void	getActivityConcentrations (doublereal *c) const
	This method returns an array of generalized activity concentrations.
virtual doublereal	standardConcentration (int k=0) const
	Return the standard concentration for the kth species.
virtual doublereal	logStandardConc (int k=0) const
	Returns the natural logarithm of the standard concentration of the kth species.
virtual void	getUnitsStandardConc (double *uA, int k=0, int sizeUA=6) const
	Returns the units of the standard and generalized concentrations.
virtual void	getActivities (doublereal *ac) const
	Get the array of non-dimensional activities at the current solution temperature, pressure, and solution concentration.
Partial Molar Properties of the Solution -----------------

virtual void	getChemPotentials (doublereal *mu) const
	Get the species chemical potentials. Units: J/kmol.
virtual void	getPartialMolarEnthalpies (doublereal *hbar) const
	Returns an array of partial molar enthalpies for the species in the mixture.
virtual void	getPartialMolarEntropies (doublereal *sbar) const
	Returns an array of partial molar entropies of the species in the solution.
virtual void	getPartialMolarVolumes (doublereal *vbar) const
	Return an array of partial molar volumes for the species in the mixture.
virtual void	getPartialMolarCp (doublereal *cpbar) const
	Return an array of partial molar heat capacities for the species in the mixture.
Chemical Equilibrium
Chemical equilibrium.
virtual void	setToEquilState (const doublereal *lambda_RT)
	This method is used by the ChemEquil equilibrium solver.
Critical state properties.
These methods are only implemented by some subclasses.
virtual doublereal	critTemperature () const
	Critical temperature (K).
virtual doublereal	critPressure () const
	Critical pressure (Pa).
virtual doublereal	critDensity () const
	Critical density (kg/m3).
Saturation properties.
These methods are only implemented by subclasses that implement full liquid-vapor equations of state.
virtual doublereal	satTemperature (doublereal p) const
	Return the saturation temperature given the pressure.
virtual doublereal	satPressure (doublereal T) const
	Get the saturation pressure for a given temperature.
virtual doublereal	vaporFraction () const
	Return the fraction of vapor at the current conditions.
virtual void	setState_Tsat (doublereal t, doublereal x)
	Set the state to a saturated system at a particular temperature.
virtual void	setState_Psat (doublereal p, doublereal x)
	Set the state to a saturated system at a particular pressure.
Utilities

void	setpHScale (const int pHscaleType)
	Set the pH scale, which determines the scale for single-ion activity coefficients.
int	pHScale () const
	Reports the pH scale, which determines the scale for single-ion activity coefficients.
Utilities for Solvent ID and Molality

void	setSolvent (int k)
	This routine sets the index number of the solvent for the phase.
void	setMoleFSolventMin (doublereal xmolSolventMIN)
	Sets the minimum mole fraction in the molality formulation.
int	solventIndex () const
	Returns the solvent index.
doublereal	moleFSolventMin () const
	Returns the minimum mole fraction in the molality formulation.
void	calcMolalities () const
	Calculates the molality of all species and stores the result internally.
void	getMolalities (doublereal *const molal) const
	This function will return the molalities of the species.
void	setMolalities (const doublereal *const molal)
	Set the molalities of the solutes in a phase.
void	setMolalitiesByName (compositionMap &xMap)
	Set the molalities of a phase.
void	setMolalitiesByName (const std::string &name)
	Set the molalities of a phase.
Activities, Standard States, and Activity Concentrations
The activity 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.
int	activityConvention () const
	This method returns the activity convention.
void	getActivityCoefficients (doublereal *ac) const
	Get the array of non-dimensional activity coefficients at the current solution temperature, pressure, and solution concentration.
virtual void	getMolalityActivityCoefficients (doublereal *acMolality) const
	Get the array of non-dimensional molality based activity coefficients at the current solution temperature, pressure, and solution concentration.
virtual double	osmoticCoefficient () const
	Calculate the osmotic coefficient.
Partial Molar Properties of the Solution

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

virtual int	standardStateConvention () const
	This method returns the convention used in specification of the standard state, of which there are currently two, temperature based, and variable pressure based.
virtual void	getdlnActCoeffdlnC (doublereal *dlnActCoeffdlnC) const
	Get the array of log concentration-like derivatives of the log activity coefficients.
Partial Molar Properties of the Solution (VPStandardStateTP)

void	getChemPotentials_RT (doublereal *mu) const
	Get the array of non-dimensional species chemical potentials These are partial molar Gibbs free energies.
Initialization Methods - For Internal use (VPStandardState)

void	setVPSSMgr (VPSSMgr *vp_ptr)
	set the VPSS Mgr
VPSSMgr *	provideVPSSMgr ()
	Return a pointer to the VPSSMgr for this phase.
void	createInstallPDSS (int k, const XML_Node &s, const XML_Node *phaseNode_ptr)
PDSS *	providePDSS (int k)
const PDSS *	providePDSS (int k) const
Information Methods

doublereal	refPressure () const
	Returns the reference pressure in Pa.
doublereal	minTemp (int k=-1) const
	Minimum temperature for which the thermodynamic data for the species or phase are valid.
doublereal	Hf298SS (const int k) const
	Report the 298 K Heat of Formation of the standard state of one species (J kmol-1).
virtual void	modifyOneHf298SS (const int k, const doublereal Hf298New)
	Modify the value of the 298 K Heat of Formation of one species in the phase (J kmol-1).
doublereal	maxTemp (int k=-1) const
	Maximum temperature for which the thermodynamic data for the species are valid.
Mechanical Properties

virtual void	updateDensity ()
Electric Potential
The phase may be at some non-zero electrical potential. These methods set or get the value of the electric potential.
void	setElectricPotential (doublereal v)
	Set the electric potential of this phase (V).
doublereal	electricPotential () const
	Returns the electric potential of this phase (V).
Activities, Standard States, and Activity Concentrations
The activity of a species in solution is related to the chemical potential by $\mu_k = \mu_k^0(T,P) + \hat R T \log a_k.$ The quantity $\mu_k^0(T,P)$ is the standard chemical potential at unit activity, which depends on temperature and pressure, but not on composition. The activity is dimensionless.
virtual void	getLNActivityCoefficients (doublereal *const lnac) const
Partial Molar Properties of the Solution

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

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.
virtual void	setReferenceComposition (const doublereal *const x)
	Sets the reference composition.
virtual void	getReferenceComposition (doublereal *const x) const
	Gets the reference composition.
Specific Properties

doublereal	enthalpy_mass () const
	Specific enthalpy.
doublereal	intEnergy_mass () const
	Specific internal energy.
doublereal	entropy_mass () const
	Specific entropy.
doublereal	gibbs_mass () const
	Specific Gibbs function.
doublereal	cp_mass () const
	Specific heat at constant pressure.
doublereal	cv_mass () const
	Specific heat at constant volume.
Setting the State
These methods set all or part of the thermodynamic state.
void	setState_TPX (doublereal t, doublereal p, const doublereal *x)
	Set the temperature (K), pressure (Pa), and mole fractions.
void	setState_TPX (doublereal t, doublereal p, compositionMap &x)
	Set the temperature (K), pressure (Pa), and mole fractions.
void	setState_TPX (doublereal t, doublereal p, const std::string &x)
	Set the temperature (K), pressure (Pa), and mole fractions.
void	setState_TPY (doublereal t, doublereal p, const doublereal *y)
	Set the internally storred temperature (K), pressure (Pa), and mass fractions of the phase.
void	setState_TPY (doublereal t, doublereal p, compositionMap &y)
	Set the internally storred temperature (K), pressure (Pa), and mass fractions of the phase.
void	setState_TPY (doublereal t, doublereal p, const std::string &y)
	Set the internally storred temperature (K), pressure (Pa), and mass fractions of the phase.
void	setState_PX (doublereal p, doublereal *x)
	Set the pressure (Pa) and mole fractions.
void	setState_PY (doublereal p, doublereal *y)
	Set the internally storred pressure (Pa) and mass fractions.
virtual void	setState_HP (doublereal h, doublereal p, doublereal tol=1.e-4)
	Set the internally storred specific enthalpy (J/kg) and pressure (Pa) of the phase.
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).
virtual void	setState_SP (doublereal s, doublereal p, doublereal tol=1.e-4)
	Set the specific entropy (J/kg/K) and pressure (Pa).
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).
Chemical Equilibrium
Chemical equilibrium.
void	setElementPotentials (const vector_fp &lambda)
	Stores the element potentials in the ThermoPhase object.
bool	getElementPotentials (doublereal *lambda) const
	Returns the element potentials storred in the ThermoPhase object.
Initialization Methods - For Internal Use (ThermoPhase)

void	saveSpeciesData (const int k, const XML_Node *const data)
	Store a reference pointer to the XML tree containing the species data for this phase.
const std::vector< const XML_Node * > &	speciesData () const
	Return a pointer to the vector of XML nodes containing the species data for this phase.
void	setSpeciesThermo (SpeciesThermo *spthermo)
	Install a species thermodynamic property manager.
virtual void	initThermoFile (std::string inputFile, std::string id)
int	index () const
void	setIndex (int m)
Element Information

std::string	elementName (int m) const
	Name of the element with index m.
int	elementIndex (std::string name) const
	Index of element named 'name'.
doublereal	atomicWeight (int m) const
	Atomic weight of element m.
doublereal	entropyElement298 (int m) const
	Entropy of the element in its standard state at 298 K and 1 bar.
int	atomicNumber (int m) const
	Atomic number of element m.
const std::vector< std::string > &	elementNames () const
	Return a read-only reference to the vector of element names.
const vector_fp &	atomicWeights () const
	Return a read-only reference to the vector of atomic weights.
int	nElements () const
	Number of elements.
Adding Elements and Species
These methods are used to add new elements or species. These are not usually called by user programs. Since species are checked to insure that they are only composed of declared elements, it is necessary to first add all elements before adding any species.
void	addElement (const std::string &symbol, doublereal weight)
	Add an element.
void	addElement (const XML_Node &e)
	Add an element from an XML specification.
void	addUniqueElement (const std::string &symbol, doublereal weight, int atomicNumber=0, doublereal entropy298=ENTROPY298_UNKNOWN)
	Add an element, checking for uniqueness.
void	addUniqueElement (const XML_Node &e)
	Adde an element, checking for uniqueness.
void	addElementsFromXML (const XML_Node &phase)
	Add all elements referenced in an XML_Node tree.
void	freezeElements ()
	Prohibit addition of more elements, and prepare to add species.
bool	elementsFrozen ()
	True if freezeElements has been called.
Adding Species
These methods are used to add new species. They are not usually called by user programs.
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.
int	speciesIndex (std::string name) const
	Index of species named 'name'.
std::string	speciesName (int k) const
	Name of the species with index k.
const std::vector< std::string > &	speciesNames () const
	Return a const referernce to the vector of species names.
doublereal	size (int k) const
	This routine returns the size of species k.
bool	speciesFrozen ()
	True if freezeSpecies has been called.
void	clear ()
	Remove all elements and species.
Composition

void	getMoleFractions (doublereal *const x) const
	Get the species mole fraction vector.
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.
virtual void	setMoleFractions_NoNorm (const doublereal *const x)
	Set the mole fractions to the specified values without normalizing.
void	getMassFractions (doublereal *const y) const
	Get the species mass fractions.
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.
virtual void	setMassFractions_NoNorm (const doublereal *const y)
	Set the mass fractions to the specified values without normalizing.
void	getConcentrations (doublereal *const c) const
	Get the species concentrations (kmol/m^3).
doublereal	concentration (const int k) const
	Concentration of species k.
virtual void	setConcentrations (const doublereal *const conc)
	Set the concentrations to the specified values within the phase.
const doublereal *	massFractions () const
	Returns a read-only pointer to the start of the massFraction array.
const doublereal *	moleFractdivMMW () const
	Returns a read-only pointer to the start of the moleFraction/MW array.
Mean Properties

doublereal	mean_X (const doublereal *const Q) const
	Evaluate the mole-fraction-weighted mean of Q: $\sum_k X_k Q_k.$ Array Q should contain pure-species molar property values.
doublereal	mean_Y (const doublereal *const Q) const
	Evaluate the mass-fraction-weighted mean of Q: $\sum_k Y_k Q_k$ .
doublereal	meanMolecularWeight () const
	The mean molecular weight.
doublereal	sum_xlogx () const
	Evaluate $\sum_k X_k \log X_k$ .
doublereal	sum_xlogQ (doublereal *const Q) const
	Evaluate $\sum_k X_k \log Q_k$ .
Thermodynamic Properties
Class State only stores enough thermodynamic data to specify the state. In addition to composition information, it stores the temperature and mass density.
doublereal	temperature () const
	Temperature (K).
doublereal	molarDensity () const
	Molar density (kmol/m^3).
Public Attributes
int	m_form_A_Debye
	Form of the constant outside the Debye-Huckel term called A.
int	m_debugCalc
Protected Member Functions
void	init (const array_fp &mw)
void	setMolecularWeight (const int k, const double mw)
	Set the molecular weight of a single species to a given value.
Protected Attributes
int	m_indexSolvent
	Index of the solvent.
int	m_pHScalingType
	Scaling to be used for output of single-ion species activity coefficients.
int	m_indexCLM
	Index of the phScale species.
doublereal	m_weightSolvent
	Molecular weight of the Solvent.
doublereal	m_xmolSolventMIN
doublereal	m_Mnaught
	This is the multiplication factor that goes inside log expressions involving the molalities of species.
vector_fp	m_molalities
	Current value of the molalities of the species in the phase.
doublereal	m_Pcurrent
	Current value of the pressure - state variable.
doublereal	m_Tlast_ss
	The last temperature at which the standard statethermodynamic properties were calculated at.
doublereal	m_Plast_ss
	The last pressure at which the Standard State thermodynamic properties were calculated at.
doublereal	m_P0
VPSSMgr *	m_VPSS_ptr
	Pointer to the VPSS manager that calculates all of the standard state info efficiently.
std::vector< PDSS * >	m_PDSS_storage
	Storage for the PDSS objects for the species.
SpeciesThermo *	m_spthermo
	Pointer to the calculation manager for species reference-state thermodynamic properties.
std::vector< const XML_Node * >	m_speciesData
	Vector of pointers to the species databases.
int	m_index
	Index number of the phase.
doublereal	m_phi
	Storred value of the electric potential for this phase.
vector_fp	m_lambdaRRT
	Vector of element potentials.
bool	m_hasElementPotentials
	Boolean indicating whether there is a valid set of saved element potentials for this phase.
bool	m_chargeNeutralityNecessary
	Boolean indicating whether a charge neutrality condition is a necessity.
int	m_ssConvention
	Contains the standard state convention.
std::vector< doublereal >	xMol_Ref
	Reference Mole Fraction Composition.
int	m_kk
	m_kk = Number of species in the phase.
int	m_ndim
	m_ndim is the dimensionality of the phase.
vector_fp	m_weight
	Vector of molecular weights of the species.
bool	m_speciesFrozen
	Boolean indicating whether the number of species has been frozen.
Elements *	m_Elements
std::vector< std::string >	m_speciesNames
	Vector of the species names.
vector_fp	m_speciesComp
	Atomic composition of the species.
vector_fp	m_speciesCharge
	m_speciesCharge: Vector of species charges length = m_kk
vector_fp	m_speciesSize
	m_speciesSize(): Vector of species sizes.
Private Member Functions
void	s_updateScaling_pHScaling () const
	Apply the current phScale to a set of activity Coefficients.
void	s_updateScaling_pHScaling_dT () const
	Apply the current phScale to a set of derivatives of the activity Coefficients wrt temperature.
void	s_updateScaling_pHScaling_dT2 () const
	Apply the current phScale to a set of 2nd derivatives of the activity Coefficients wrt temperature.
void	s_updateScaling_pHScaling_dP () const
	Apply the current phScale to a set of derivatives of the activity Coefficients wrt pressure.
doublereal	s_NBS_CLM_lnMolalityActCoeff () const
	Calculate the Chlorine activity coefficient on the NBS scale.
doublereal	s_NBS_CLM_dlnMolalityActCoeff_dT () const
	Calculate the temperature derivative of the Chlorine activity coefficient on the NBS scale.
doublereal	s_NBS_CLM_d2lnMolalityActCoeff_dT2 () const
	Calculate the second temperature derivative of the Chlorine activity coefficient on the NBS scale.
doublereal	s_NBS_CLM_dlnMolalityActCoeff_dP () const
	Calculate the pressure derivative of the Chlorine activity coefficient.
doublereal	err (std::string msg) const
	Local error routine.
void	initLengths ()
	Initialize all of the species - dependent lengths in the object.
virtual void	applyphScale (doublereal *acMolality) const
	Apply the current phScale to a set of activity Coefficients or activities.
void	s_update_lnMolalityActCoeff () const
	Calcuate the natural log of the molality-based activity coefficients.
void	s_update_dlnMolalityActCoeff_dT () const
	This function calculates the temperature derivative of the.
void	s_update_d2lnMolalityActCoeff_dT2 () const
	This function calculates the temperature second derivative of the natural logarithm of the molality activity coefficients.
void	s_update_dlnMolalityActCoeff_dP () const
	This function calculates the pressure derivative of the natural logarithm of the molality activity coefficients.
void	s_updateIMS_lnMolalityActCoeff () const
	This function will be called to update the internally storred natural logarithm of the molality activity coefficients.
void	s_updatePitzer_lnMolalityActCoeff () const
	This function does the main pitzer coefficient calculation.
void	s_updatePitzer_dlnMolalityActCoeff_dT () const
	Calculates the temperature derivative of the natural logarithm of the molality activity coefficients.
void	s_updatePitzer_d2lnMolalityActCoeff_dT2 () const
	This function calculates the temperature second derivative of the natural logarithm of the molality activity coefficients.
void	s_updatePitzer_dlnMolalityActCoeff_dP () const
	Calculates the Pressure derivative of the natural logarithm of the molality activity coefficients.
void	s_updatePitzer_CoeffWRTemp (int doDerivs=2) const
	Calculates the Pitzer coefficients' dependence on the temperature.
void	calc_lambdas (double is) const
	Calculate the lambda interactions.
void	calc_thetas (int z1, int z2, double etheta, double etheta_prime) const
	Calculate etheta and etheta_prime.
void	counterIJ_setup () const
	Set up a counter variable for keeping track of symmetric binary interactactions amongst the solute species.
void	calcMolalitiesCropped () const
	Calculate the cropped molalities.
void	readXMLBinarySalt (XML_Node &BinSalt)
	Process an XML node called "binarySaltParameters".
void	readXMLThetaAnion (XML_Node &BinSalt)
	Process an XML node called "thetaAnion".
void	readXMLThetaCation (XML_Node &BinSalt)
	Process an XML node called "thetaCation".
void	readXMLPsiCommonAnion (XML_Node &BinSalt)
	Process an XML node called "psiCommonAnion".
void	readXMLPsiCommonCation (XML_Node &BinSalt)
	Process an XML node called "psiCommonCation".
void	readXMLLambdaNeutral (XML_Node &BinSalt)
	Process an XML node called "lambdaNeutral".
void	readXMLMunnnNeutral (XML_Node &BinSalt)
	Process an XML node called "MunnnNeutral".
void	readXMLZetaCation (const XML_Node &BinSalt)
	Process an XML node called "zetaCation".
void	readXMLCroppingCoefficients (const XML_Node &acNode)
	Process an XML node called "croppingCoefficients" for the cropping coefficients values.
void	calcIMSCutoffParams_ ()
	Precalculate the IMS Cutoff parameters for typeCutoff = 2.
void	calcMCCutoffParams_ ()
	Calculate molality cut-off parameters.
Static Private Member Functions
static int	interp_est (std::string estString)
	Utility function to assign an integer value from a string for the ElectrolyteSpeciesType field.
Private Attributes
int	m_formPitzer
	This is the form of the Pitzer parameterization used in this model.
int	m_formPitzerTemp
	This is the form of the temperature dependence of Pitzer parameterization used in the model.
int	m_formGC
	Format for the generalized concentration:
vector_int	m_electrolyteSpeciesType
	Vector containing the electrolyte species type.
array_fp	m_Aionic
	Species molar volumes -> m_speciesSize in Constituents.h.
double	m_IionicMolality
	Current value of the ionic strength on the molality scale Associated Salts, if present in the mechanism, don't contribute to the value of the ionic strength in this version of the Ionic strength.
double	m_maxIionicStrength
	Maximum value of the ionic strength allowed in the calculation of the activity coefficients.
double	m_TempPitzerRef
	Reference Temperature for the Pitzer formulations.
double	m_IionicMolalityStoich
	Stoichiometric ionic strength on the molality scale.
double	m_A_Debye
	A_Debye -> this expression appears on the top of the ln actCoeff term in the general Debye-Huckel expression It depends on temperature.
PDSS *	m_waterSS
	Water standard state calculator.
double	m_densWaterSS
	density of standard-state water
WaterProps *	m_waterProps
	Pointer to the water property calculator.
vector_fp	m_expg0_RT
	Vector containing the species reference exp(-G/RT) functions at T = m_tlast.
vector_fp	m_pe
	Vector of potential energies for the species.
vector_fp	m_pp
	Temporary array used in equilibrium calculations.
vector_fp	m_tmpV
	vector of size m_kk, used as a temporary holding area.
vector_fp	m_speciesCharge_Stoich
	Stoichiometric species charge -> This is for calculations of the ionic strength which ignore ion-ion pairing into neutral molecules.
vector_fp	m_Beta0MX_ij
	Array of 2D data used in the Pitzer/HMW formulation.
vector_fp	m_Beta0MX_ij_L
	Derivative of Beta0_ij[i][j] wrt T.
vector_fp	m_Beta0MX_ij_LL
	Derivative of Beta0_ij[i][j] wrt TT.
vector_fp	m_Beta0MX_ij_P
	Derivative of Beta0_ij[i][j] wrt P.
Array2D	m_Beta0MX_ij_coeff
	Array of coefficients for Beta0, a variable in Pitzer's papers.
vector_fp	m_Beta1MX_ij
vector_fp	m_Beta1MX_ij_L
	Derivative of Beta1_ij[i][j] wrt T.
vector_fp	m_Beta1MX_ij_LL
	Derivative of Beta1_ij[i][j] wrt TT.
vector_fp	m_Beta1MX_ij_P
	Derivative of Beta1_ij[i][j] wrt P.
Array2D	m_Beta1MX_ij_coeff
	Array of coefficients for Beta1, a variable in Pitzer's papers.
vector_fp	m_Beta2MX_ij
	Array of 2D data used in the Pitzer/HMW formulation.
vector_fp	m_Beta2MX_ij_L
	Derivative of Beta2_ij[i][j] wrt T.
vector_fp	m_Beta2MX_ij_LL
	Derivative of Beta2_ij[i][j] wrt TT.
vector_fp	m_Beta2MX_ij_P
	Derivative of Beta2_ij[i][j] wrt P.
Array2D	m_Beta2MX_ij_coeff
	Array of coefficients for Beta2, a variable in Pitzer's papers.
vector_fp	m_Alpha1MX_ij
	Array of 2D data used in the Pitzer/HMW formulation.
vector_fp	m_Alpha2MX_ij
	Array of 2D data used in the Pitzer/HMW formulation.
vector_fp	m_CphiMX_ij
	Array of 2D data used in the Pitzer/HMW formulation.
vector_fp	m_CphiMX_ij_L
	Derivative of Cphi_ij[i][j] wrt T.
vector_fp	m_CphiMX_ij_LL
	Derivative of Cphi_ij[i][j] wrt TT.
vector_fp	m_CphiMX_ij_P
	Derivative of Cphi_ij[i][j] wrt P.
Array2D	m_CphiMX_ij_coeff
	Array of coefficients for CphiMX, a parameter in the activity coefficient formulation.
vector_fp	m_Theta_ij
	Array of 2D data for Theta_ij[i][j] in the Pitzer/HMW formulation.
vector_fp	m_Theta_ij_L
	Derivative of Theta_ij[i][j] wrt T.
vector_fp	m_Theta_ij_LL
	Derivative of Theta_ij[i][j] wrt TT.
vector_fp	m_Theta_ij_P
	Derivative of Theta_ij[i][j] wrt P.
Array2D	m_Theta_ij_coeff
	Array of coefficients for Theta_ij[i][j] in the Pitzer/HMW formulation.
vector_fp	m_Psi_ijk
	Array of 3D data used in the Pitzer/HMW formulation.
vector_fp	m_Psi_ijk_L
	Derivitive of Psi_ijk[n] wrt T.
vector_fp	m_Psi_ijk_LL
	Derivitive of Psi_ijk[n] wrt TT.
vector_fp	m_Psi_ijk_P
	Derivitive of Psi_ijk[n] wrt P.
Array2D	m_Psi_ijk_coeff
	Array of coefficients for Psi_ijk[n] in the Pitzer/HMW formulation.
Array2D	m_Lambda_nj
	Lambda coefficient for the ij interaction.
Array2D	m_Lambda_nj_L
	Derivative of Lambda_nj[i][j] wrt T. see m_Lambda_ij.
Array2D	m_Lambda_nj_LL
	Derivative of Lambda_nj[i][j] wrt TT.
Array2D	m_Lambda_nj_P
	Derivative of Lambda_nj[i][j] wrt P.
Array2D	m_Lambda_nj_coeff
	Array of coefficients for Lambda_nj[i][j] in the Pitzer/HMW formulation.
vector_fp	m_Mu_nnn
	Mu coefficient for the self-ternary neutral coefficient.
vector_fp	m_Mu_nnn_L
	Mu coefficient temperature derivative for the self-ternary neutral coefficient.
vector_fp	m_Mu_nnn_LL
	Mu coefficient 2nd temperature derivative for the self-ternary neutral coefficient.
vector_fp	m_Mu_nnn_P
	Mu coefficient pressure derivative for the self-ternary neutral coefficient.
Array2D	m_Mu_nnn_coeff
	Array of coefficients form_Mu_nnn term.
vector_fp	m_lnActCoeffMolal_Scaled
	Logarithm of the activity coefficients on the molality scale.
vector_fp	m_lnActCoeffMolal_Unscaled
	Logarithm of the activity coefficients on the molality.
vector_fp	m_dlnActCoeffMolaldT_Scaled
	Derivative of the Logarithm of the activity coefficients on the molality scale wrt T.
vector_fp	m_dlnActCoeffMolaldT_Unscaled
	Derivative of the Logarithm of the activity coefficients on the molality scale wrt T.
vector_fp	m_d2lnActCoeffMolaldT2_Scaled
	Derivative of the Logarithm of the activity coefficients on the molality scale wrt TT.
vector_fp	m_d2lnActCoeffMolaldT2_Unscaled
	Derivative of the Logarithm of the activity coefficients on the molality.
vector_fp	m_dlnActCoeffMolaldP_Scaled
	Derivative of the Logarithm of the activity coefficients on the molality scale wrt P.
vector_fp	m_dlnActCoeffMolaldP_Unscaled
	Derivative of the Logarithm of the activity coefficients on the molality scale wrt P.
vector_fp	m_molalitiesCropped
	Cropped and modified values of the molalities used in activity coefficient calculations.
bool	m_molalitiesAreCropped
	Boolean indicating whether the molalities are cropped or are modified.
array_int	m_CounterIJ
	a counter variable for keeping track of symmetric binary interactions amongst the solute species.
double	elambda [17]
	This is elambda, MEC.
double	elambda1 [17]
	This is elambda1, MEC.
vector_fp	m_gfunc_IJ
	Various temporary arrays used in the calculation of the Pitzer activity coefficents.
vector_fp	m_g2func_IJ
	This is the value of g2(x2) in Pitzer's papers.
vector_fp	m_hfunc_IJ
	hfunc, was called gprime in Pitzer's paper.
vector_fp	m_h2func_IJ
	hfunc2, was called gprime in Pitzer's paper.
vector_fp	m_BMX_IJ
	Intermediate variable called BMX in Pitzer's paper This is the basic cation - anion interaction.
vector_fp	m_BMX_IJ_L
	Derivative of BMX_IJ wrt T.
vector_fp	m_BMX_IJ_LL
	Derivative of BMX_IJ wrt TT.
vector_fp	m_BMX_IJ_P
	Derivative of BMX_IJ wrt P.
vector_fp	m_BprimeMX_IJ
	Intermediate variable called BprimeMX in Pitzer's paper.
vector_fp	m_BprimeMX_IJ_L
	Derivative of BprimeMX wrt T.
vector_fp	m_BprimeMX_IJ_LL
	Derivative of BprimeMX wrt TT.
vector_fp	m_BprimeMX_IJ_P
	Derivative of BprimeMX wrt P.
vector_fp	m_BphiMX_IJ
	Intermediate variable called BphiMX in Pitzer's paper.
vector_fp	m_BphiMX_IJ_L
	Derivative of BphiMX_IJ wrt T.
vector_fp	m_BphiMX_IJ_LL
	Derivative of BphiMX_IJ wrt TT.
vector_fp	m_BphiMX_IJ_P
	Derivative of BphiMX_IJ wrt P.
vector_fp	m_Phi_IJ
	Intermediate variable called Phi in Pitzer's paper.
vector_fp	m_Phi_IJ_L
	Derivative of m_Phi_IJ wrt T.
vector_fp	m_Phi_IJ_LL
	Derivative of m_Phi_IJ wrt TT.
vector_fp	m_Phi_IJ_P
	Derivative of m_Phi_IJ wrt P.
vector_fp	m_Phiprime_IJ
	Intermediate variable called Phiprime in Pitzer's paper.
vector_fp	m_PhiPhi_IJ
	Intermediate variable called PhiPhi in Pitzer's paper.
vector_fp	m_PhiPhi_IJ_L
	Derivative of m_PhiPhi_IJ wrt T.
vector_fp	m_PhiPhi_IJ_LL
	Derivative of m_PhiPhi_IJ wrt TT.
vector_fp	m_PhiPhi_IJ_P
	Derivative of m_PhiPhi_IJ wrt P.
vector_fp	m_CMX_IJ
	Intermediate variable called CMX in Pitzer's paper.
vector_fp	m_CMX_IJ_L
	Derivative of m_CMX_IJ wrt T.
vector_fp	m_CMX_IJ_LL
	Derivative of m_CMX_IJ wrt TT.
vector_fp	m_CMX_IJ_P
	Derivative of m_CMX_IJ wrt P.
vector_fp	m_gamma_tmp
	Intermediate storage of the activity coefficient itself.
vector_fp	IMS_lnActCoeffMolal_
	Logarithm of the molal activity coefficients.
int	IMS_typeCutoff_
	IMS Cutoff type.
doublereal	IMS_X_o_cutoff_
	value of the solute mole fraction that centers the cutoff polynomials for the cutoff =1 process;
doublereal	IMS_gamma_o_min_
	gamma_o value for the cutoff process at the zero solvent point
doublereal	IMS_gamma_k_min_
	gamma_k minimun for the cutoff process at the zero solvent point
doublereal	IMS_cCut_
	Parameter in the polyExp cutoff treatment having to do with rate of exp decay.
doublereal	IMS_slopefCut_
	Parameter in the polyExp cutoff treatment.
doublereal	IMS_dfCut_
	Parameter in the polyExp cutoff treatment having to do with rate of exp decay.
doublereal	IMS_efCut_
	Parameter in the polyExp cutoff treatment having to do with rate of exp decay.
doublereal	IMS_afCut_
	Parameter in the polyExp cutoff treatment having to do with rate of exp decay.
doublereal	IMS_bfCut_
	Parameter in the polyExp cutoff treatment having to do with rate of exp decay.
doublereal	IMS_slopegCut_
	Parameter in the polyExp cutoff treatment.
doublereal	IMS_dgCut_
	Parameter in the polyExp cutoff treatment having to do with rate of exp decay.
doublereal	IMS_egCut_
	Parameter in the polyExp cutoff treatment having to do with rate of exp decay.
doublereal	IMS_agCut_
	Parameter in the polyExp cutoff treatment having to do with rate of exp decay.
doublereal	IMS_bgCut_
	Parameter in the polyExp cutoff treatment having to do with rate of exp decay.
doublereal	MC_X_o_cutoff_
	value of the solvent mole fraction that centers the cutoff polynomials for the cutoff =1 process;
doublereal	MC_X_o_min_
	gamma_o value for the cutoff process at the zero solvent point
doublereal	MC_slopepCut_
	Parameter in the Molality Exp cutoff treatment.
doublereal	MC_dpCut_
	Parameter in the Molality Exp cutoff treatment.
doublereal	MC_epCut_
	Parameter in the Molality Exp cutoff treatment.
doublereal	MC_apCut_
	Parameter in the Molality Exp cutoff treatment.
doublereal	MC_bpCut_
	Parameter in the Molality Exp cutoff treatment.
doublereal	MC_cpCut_
	Parameter in the Molality Exp cutoff treatment.
doublereal	CROP_ln_gamma_o_min
	Parameter in the Molality Exp cutoff treatment.
doublereal	CROP_ln_gamma_o_max
	Parameter in the Molality Exp cutoff treatment.
doublereal	CROP_ln_gamma_k_min
	Parameter in the Molality Exp cutoff treatment.
doublereal	CROP_ln_gamma_k_max
	Parameter in the Molality Exp cutoff treatment.
std::vector< int >	CROP_speciesCropped_
	This is a boolean-type vector indicating whether a species's activity coefficient is in the cropped regime.
Mechanical Equation of State Properties ---------------------

virtual doublereal	pressure () const
	In this equation of state implementation, the density is a function only of the mole fractions.
virtual void	setPressure (doublereal p)
	Set the internally storred pressure (Pa) at constant temperature and composition.
virtual doublereal	density () const
	Returns the current value of the density.
void	setDensity (const doublereal rho)
	Set the internally storred density (kg/m^3) of the phase.
void	setMolarDensity (const doublereal conc)
	Set the internally storred molar density (kmol/m^3) for the phase.
virtual void	setTemperature (const doublereal temp)
	Set the temperature (K).
virtual void	setState_TP (doublereal t, doublereal p)
	Set the temperature (K) and pressure (Pa).
virtual doublereal	isothermalCompressibility () const
	The isothermal compressibility.
virtual doublereal	thermalExpansionCoeff () const
	The thermal expansion coefficient.
void	calcDensity ()
	Calculate the density of the mixture using the partial molar volumes and mole fractions as input.
Properties of the Standard State of the Species in the Solution
(VPStandardStateTP) Within VPStandardStateTP, these properties are calculated via a common routine, _updateStandardStateThermo(), which must be overloaded in inherited objects. The values are cached within this object, and are not recalculated unless the temperature or pressure changes.
virtual void	getStandardChemPotentials (doublereal *mu) const
	Get the array of chemical potentials at unit activity.
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.
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.
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.
void	getPureGibbs (doublereal *gpure) const
	Get the nondimensional Gibbs functions for the standard state of the species at the current T and P.
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.
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.
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.
virtual void	updateStandardStateThermo () const
	Updates the standard state thermodynamic functions at the current T and P of the solution.
virtual void	_updateStandardStateThermo () const
	Updates the standard state thermodynamic functions at the current T and P of the solution.
Thermodynamic Values for the Species Reference States (VPStandardStateTP)

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.
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.
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.
const vector_fp &	Gibbs_RT_ref () const

Detailed Description

Class HMWSoln represents a dilute or concentrated liquid electrolyte phase which obeys the Pitzer formulation for nonideality.

As a prerequisite to the specification of thermodynamic quantities, The concentrations of the ionic species are assumed to obey the electroneutrality condition.

Specification of Species Standard State Properties

The solvent is assumed to be liquid water. A real model for liquid water (IAPWS 1995 formulation) is used as its standard state. All standard state properties for the solvent are based on this real model for water, and involve function calls to the object that handles the real water model, Cantera::WaterPropsIAPWS.

The standard states for solutes are on the unit molality basis. Therefore, in the documentation below, the normal $ o $ superscript is replaced with the $\triangle$ symbol. The reference state symbol is now $\triangle, ref$ .

It is assumed that the reference state thermodynamics may be obtained by a pointer to a populated species thermodynamic property manager class (see ThermoPhase::m_spthermo). How to relate pressure changes to the reference state thermodynamics is resolved at this level.

For solutes that rely on ThermoPhase::m_spthermo, are assumed to have an incompressible standard state mechanical property. In other words, the molar volumes are independent of temperature and pressure.

For these incompressible, standard states, the molar internal energy is independent of pressure. Since the thermodynamic properties are specified by giving the standard-state enthalpy, the term $P_0 \hat v$ is subtracted from the specified molar enthalpy to compute the molar internal energy. The entropy is assumed to be independent of the pressure.

The enthalpy function is given by the following relation.

$\raggedright h^\triangle_k(T,P) = h^{\triangle,ref}_k(T) + \tilde{v}_k \left( P - P_{ref} \right)$

For an incompressible, stoichiometric substance, the molar internal energy is independent of pressure. Since the thermodynamic properties are specified by giving the standard-state enthalpy, the term $P_{ref} \tilde v$ is subtracted from the specified reference molar enthalpy to compute the molar internal energy.

$u^\triangle_k(T,P) = h^{\triangle,ref}_k(T) - P_{ref} \tilde{v}_k$

The solute standard state heat capacity and entropy are independent of pressure. The solute standard state gibbs free energy is obtained from the enthalpy and entropy functions.

The vector Constituents::m_speciesSize[] is used to hold the base values of species sizes. These are defined as the molar volumes of species at infinite dilution at 300 K and 1 atm of water. m_speciesSize are calculated during the initialization of the HMWSoln object and are then not touched.

The current model assumes that an incompressible molar volume for all solutes. The molar volume for the water solvent, however, is obtained from a pure water equation of state, waterSS. Therefore, the water standard state varies with both T and P. It is an error to request standard state water properties at a T and P where the water phase is not a stable phase, i.e., beyond its spinodal curve.

Specification of Solution Thermodynamic Properties

Chemical potentials of the solutes, $\mu_k$ , and the solvent, $\mu_o$ , which are based on the molality form, have the following general format:

$\mu_k = \mu^{\triangle}_k(T,P) + R T ln(\gamma_k^{\triangle} \frac{m_k}{m^\triangle})$

$\mu_o = \mu^o_o(T,P) + RT ln(a_o)$

where $\gamma_k^{\triangle}$ is the molality based activity coefficient for species $k$ .

Individual activity coefficients of ions can not be independently measured. Instead, only binary pairs forming electroneutral solutions can be measured. This problem leads to a redundancy in the evaluation of species standard state properties. The redundancy issue is resolved by setting the standard state chemical potential enthalpy, entropy, and volume for the hydrogen ion, H+, to zero, for every temperature and pressure. After this convention is applied, all other standard state properties of ionic species contain meaningfull information.

Ionic Strength

Most of the parameterizations within the model use the ionic strength as a key variable. The ionic strength, $ I$ is defined as follows

$I = \frac{1}{2} \sum_k{m_k z_k^2}$

$ m_k $ is the molality of the kth species. $ z_k $ is the charge of the kth species. Note, the ionic strength is a defined units quantity. The molality has defined units of gmol kg-1, and therefore the ionic strength has units of sqrt( gmol kg^-1).

In some instances, from some authors, a different formulation is used for the ionic strength in the equations below. The different formulation is due to the possibility of the existence of weak acids and how association wrt to the weak acid equilibrium relation affects the calculation of the activity coefficients via the assumed value of the ionic strength.

If we are to assume that the association reaction doesn't have an effect on the ionic strength, then we will want to consider the associated weak acid as in effect being fully dissociated, when we calculate an effective value for the ionic strength. We will call this calculated value, the stoichiometric ionic strength, $ I_s $ , putting a subscript s to denote it from the more straightforward calculation of $ I $ .

$I_s = \frac{1}{2} \sum_k{m_k^s z_k^2}$

Here, $ m_k^s $ is the value of the molalities calculated assuming that all weak acid-base pairs are in their fully dissociated states. This calculation may be simplified by considering that the weakly associated acid may be made up of two charged species, k1 and k2, each with their own charges, obeying the following relationship:

$z_k = z_{k1} + z_{k2}$

Then, we may only need to specify one charge value, say, $z_{k1}$ , the cation charge number, in order to get both numbers, since we have already specified $ z_k $ in the definition of original species. Then, the stoichiometric ionic strength may be calculated via the following formula.

$I_s = \frac{1}{2} \left(\sum_{k,ions}{m_k z_k^2}+ \sum_{k,weak_assoc}(m_k z_{k1}^2 + m_k z_{k2}^2) \right)$

The specification of which species are weakly associated acids is made in the input file via the stoichIsMods XML block, where the charge for k1 is also specified. An example is given below:

          <stoichIsMods>
                NaCl(aq):-1.0
          </stoichIsMods>

Because we need the concept of a weakly associated acid in order to calculated $ I_s $ we need to catalog all species in the phase. This is done using the following categories:

cEST_solvent : Solvent species (neutral)
cEST_chargedSpecies Charged species (charged)
cEST_weakAcidAssociated Species which can break apart into charged species. It may or may not be charged. These may or may not be be included in the species solution vector.
cEST_strongAcidAssociated Species which always breaksapart into charged species. It may or may not be charged. Normally, these aren't included in the speciation vector.
cEST_polarNeutral Polar neutral species
cEST_nonpolarNeutral Non poloar neutral species

Polar and non-polar neutral species are differentiated, because some additions to the activity coefficient expressions distinguish between these two types of solutes. This is the so-called salt-out effect.

The type of species is specified in the electrolyteSpeciesType XML block. Note, this is not considered a part of the specification of the standard state for the species, at this time. Therefore, this information is put under the activityCoefficient XML block. An example is given below

         <electrolyteSpeciesType>
                H2L(L):solvent
                H+:chargedSpecies
                NaOH(aq):weakAcidAssociated
                NaCl(aq):strongAcidAssociated
                NH3(aq):polarNeutral
                O2(aq):nonpolarNeutral
         </electrolyteSpeciesType>

Much of the species electrolyte type information is infered from other information in the input file. For example, as species which is charged is given the "chargedSpecies" default category. A neutral solute species is put into the "nonpolarNeutral" category by default.

Specification of the Excess Gibbs Free Energy

Pitzer's formulation may best be represented as a specification of the excess gibbs free energy, $G^{ex}$ , defined as the deviation of the total gibbs free energy from that of an ideal molal solution.

$G = G^{id} + G^{ex}$

The ideal molal solution contribution, not equal to an ideal solution contribution and in fact containing a singularity at the zero solvent mole fraction limit, is given below.

$G^{id} = n_o \mu^o_o + \sum_{k\ne o} n_k \mu_k^{\triangle} + \tilde{M}_o n_o ( RT (\sum{m_i(\ln(m_i)-1)}))$

From the excess Gibbs free energy formulation, the activity coefficient expression and the osmotic coefficient expression for the solvent may be defined, by taking the appropriate derivatives. Using this approach garranties that the entire system will obey the Gibbs-Duhem relations.

Pitzer employs the following general expression for the excess Gibbs free energy

$\begin{array}{cclc} \frac{G^{ex}}{\tilde{M}_o n_o RT} &= & \left( \frac{4A_{Debye}I}{3b} \right) \ln(1 + b \sqrt{I}) + 2 \sum_c \sum_a m_c m_a B_{ca} + \sum_c \sum_a m_c m_a Z C_{ca} \\&& + \sum_{c < c'} \sum m_c m_{c'} \left[ 2 \Phi_{c{c'}} + \sum_a m_a \Psi_{c{c'}a} \right] + \sum_{a < a'} \sum m_a m_{a'} \left[ 2 \Phi_{a{a'}} + \sum_c m_c \Psi_{a{a'}c} \right] \\&& + 2 \sum_n \sum_c m_n m_c \lambda_{nc} + 2 \sum_n \sum_a m_n m_a \lambda_{na} + 2 \sum_{n < n'} \sum m_n m_{n'} \lambda_{n{n'}} + \sum_n m^2_n \lambda_{nn} \end{array}$

a is a subscribt over all anions, c is a subscript extending over all cations, and i is a subscrit that extends over all anions and cations. n is a subscript that extends only over neutral solute molecules. The second line contains cross terms where cations affect cations and/or cation/anion pairs, and anions affect anions or cation/anion pairs. Note part of the coefficients, $\Phi_{c{c'}}$ and $\Phi_{a{a'}}$ stem from the theory of unsymmetrical mixing of electrolytes with different charges. This theory depends on the total ionic stregnth of the solution, and therefore, $\Phi_{c{c'}}$ and $\Phi_{a{a'}}$ will depend on I, the ionic strength. $B_{ca}$ is a strong function of the total ionic strength, I, of the electrolyte. The rest of the coefficients are assumed to be independent of the molalities or ionic strengths. However, all coefficients are potentially functions of the temperature and pressure of the solution.

A is the Debye-Huckel constant. It's specification is described in its own section below.

$ I$ is the ionic strength of the solution, and is given by:

$I = \frac{1}{2} \sum_k{m_k z_k^2}$

In contrast to several other Debye-Huckel implementations (see DebyeHuckel), the parameter $ b$ in the above equation is a constant that doesn not vary with respect to ion idenity. This is an important simplification as it avoids troubles with satisfaction of the Gibbs-Duhem analysis.

The function $ Z $ is given by

$Z = \sum_i m_i \left| z_i \right|$

The value of $B_{ca}$ is given by the following function

$B_{ca} = \beta^{(0)}_{ca} + \beta^{(1)}_{ca} g(\alpha^{(1)}_{ca} \sqrt{I}) + \beta^{(2)}_{ca} g(\alpha^{(2)}_{ca} \sqrt{I})$

where

$g(x) = 2 \frac{(1 - (1 + x)\exp[-x])}{x^2}$

The formulation for $B_{ca}$ combined with the formulation of the Debye-Huckel term in the eqn. for the excess Gibbs free energy stems essentially from an empirical fit to the ionic strength dependent data based over a wide sampling of binary electroyte systems. $C_{ca}$ , $\lambda_{nc}$ , $\lambda_{na}$ , $\lambda_{nn}$ , $\Psi_{c{c'}a}$ , $\Psi_{a{a'}c}$ are experimentally derived coefficients that may have pressure and/or temperature dependencies. The $\Phi_{c{c'}}$ and $\Phi_{a{a'}}$ formulations are slightly more complicated. $ b $ is a univeral constant defined to be equal to $1.2\ kg^{1/2}\ gmol^{-1/2}$ . The exponential coefficient $\alpha^{(1)}_{ca}$ is usually fixed at $\alpha^{(1)}_{ca} = 2.0\ kg^{1/2} gmol^{-1/2}$ except for 2-2 electrolytes, while other parameters were fit to experimental data. For 2-2 electrolytes, $\alpha^{(1)}_{ca} = 1.4\ kg^{1/2}\ gmol^{-1/2}$ is used in combination with either $\alpha^{(2)}_{ca} = 12\ kg^{1/2}\ gmol^{-1/2}$ or $\alpha^{(2)}_{ca} = k A_\psi$ , where k is a constant. For electrolytes other than 2-2 electrolytes the $\beta^{(2)}_{ca} g(\alpha^{(2)}_{ca} \sqrt{I})$ term is not used in the fitting procedure; it is only used for divalent metal solfates and other high-valence electrolytes which exhibit significant association at low ionic strengths.

The $\beta^{(0)}_{ca}$ , $\beta^{(1)}_{ca}$ , $\beta^{(2)}_{ca}$ , and $C_{ca}$ binary coefficients are referred to as ion-interaction or Pitzer parameters. These Pitzer parameters may vary with temperature and pressure but they do not depend on the ionic strength. Their values and temperature derivatives of their values have been tabulated for a range of electrolytes

The $\Phi_{c{c'}}$ and $\Phi_{a{a'}}$ contributions, which capture cation-cation and anion-anion interactions, also have an ionic strength dependence.

Ternary contributions $\Psi_{c{c'}a}$ and $\Psi_{a{a'}c}$ have been measured also for some systems. The success of the Pitzer method lies in its ability to model nonlinear activity coefficients of complex multicomponent systems with just binary and minor ternary contributions, which can be independently measured in binary or ternary subsystems.

Multicomponent Activity Coefficients for Solutes

The formulas for activity coefficients of solutes may be obtained by taking the following derivative of the excess Gibbs Free Energy formulation described above:

$\ln(\gamma_k^\triangle) = \frac{d\left( \frac{G^{ex}}{M_o n_o RT} \right)}{d(m_k)}\Bigg|_{n_i}$

In the formulas below the following conventions are used. The subscript M refers to a particular cation. The subscript X refers to a particular anion, whose activity is being currently evaluated. the subscript a refers to a summation over all anions in the solution, while the subscript c refers to a summation over all cations in the solutions.

The activity coefficient for a particular cation M is given by

$\ln(\gamma_M^\triangle) = -z_M^2(F) + \sum_a m_a \left( 2 B_{Ma} + Z C_{Ma} \right) + z_M \left( \sum_a \sum_c m_a m_c C_{ca} \right) + \sum_c m_c \left[ 2 \Phi_{Mc} + \sum_a m_a \Psi_{Mca} \right] + \sum_{a < a'} \sum m_a m_{a'} \Psi_{Ma{a'}} + 2 \sum_n m_n \lambda_{nM}$

The activity coefficient for a particular anion X is given by

$\ln(\gamma_X^\triangle) = -z_X^2(F) + \sum_a m_c \left( 2 B_{cX} + Z C_{cX} \right) + \left|z_X \right| \left( \sum_a \sum_c m_a m_c C_{ca} \right) + \sum_a m_a \left[ 2 \Phi_{Xa} + \sum_c m_c \Psi_{cXa} \right] + \sum_{c < c'} \sum m_c m_{c'} \Psi_{c{c'}X} + 2 \sum_n m_n \lambda_{nM}$

where the function $ F $ is given by

$F = - A_{\phi} \left[ \frac{\sqrt{I}}{1 + b \sqrt{I}} + \frac{2}{b} \ln{\left(1 + b\sqrt{I}\right)} \right] + \sum_a \sum_c m_a m_c B'_{ca} + \sum_{c < c'} \sum m_c m_{c'} \Phi'_{c{c'}} + \sum_{a < a'} \sum m_a m_{a'} \Phi'_{a{a'}}$

We have employed the definition of $A_{\phi}$ , also used by Pitzer which is equal to

$A_{\phi} = \frac{A_{Debye}}{3}$

In the above formulas, $\Phi'_{c{c'}}$ and $\Phi'_{a{a'}}$ are the ionic strength derivatives of $\Phi_{c{c'}}$ and $\Phi_{a{a'}}$ , respectively.

The function $B'_{MX}$ is defined as:

$B'_{MX} = \left( \frac{\beta^{(1)}_{MX} h(\alpha^{(1)}_{MX} \sqrt{I})}{I} \right) \left( \frac{\beta^{(2)}_{MX} h(\alpha^{(2)}_{MX} \sqrt{I})}{I} \right)$

where $ h(x) $ is defined as

$h(x) = g'(x) \frac{x}{2} = \frac{2\left(1 - \left(1 + x + \frac{x^2}{2} \right)\exp(-x) \right)}{x^2}$

The activity coefficient for neutral species N is given by

$\ln(\gamma_N^\triangle) = 2 \left( \sum_i m_i \lambda_{iN}\right)$

Activity of the Water Solvent

The activity for the solvent water, $ a_o $ , is not independent and must be determined either from the Gibbs-Duhem relation or from taking the appropriate derivative of the same excess Gibbs free energy function as was used to formulate the solvent activity coefficients. Pitzer's description follows the later approach to derive a formula for the osmotic coefficient, $\phi$ .

$\phi - 1 = - \left( \frac{d\left(\frac{G^{ex}}{RT} \right)}{d(\tilde{M}_o n_o)} \right) \frac{1}{\sum_{i \ne 0} m_i}$

The osmotic coefficient may be related to the water activity by the following relation:

$\phi = - \frac{1}{\tilde{M}_o \sum_{i \neq o} m_i} \ln(a_o) = - \frac{n_o}{\sum_{i \neq o}n_i} \ln(a_o)$

The result is the following

$\begin{array}{ccclc} \phi - 1 &= & \frac{2}{\sum_{i \ne 0} m_i} \bigg[ & - A_{\phi} \frac{I^{3/2}}{1 + b \sqrt{I}} + \sum_c \sum_a m_c m_a \left( B^{\phi}_{ca} + Z C_{ca}\right) \\&&& + \sum_{c < c'} \sum m_c m_{c'} \left[ \Phi^{\phi}_{c{c'}} + \sum_a m_a \Psi_{c{c'}a} \right] + \sum_{a < a'} \sum m_a m_{a'} \left[ \Phi^{\phi}_{a{a'}} + \sum_c m_c \Psi_{a{a'}c} \right] \\&&& + \sum_n \sum_c m_n m_c \lambda_{nc} + \sum_n \sum_a m_n m_a \lambda_{na} + \sum_{n < n'} \sum m_n m_{n'} \lambda_{n{n'}} + \frac{1}{2} \left( \sum_n m^2_n \lambda_{nn}\right) \bigg] \end{array}$

It can be shown that the expression

$B^{\phi}_{ca} = \beta^{(0)}_{ca} + \beta^{(1)}_{ca} \exp{(- \alpha^{(1)}_{ca} \sqrt{I})} + \beta^{(2)}_{ca} \exp{(- \alpha^{(2)}_{ca} \sqrt{I} )}$

is consistent with the expression $B_{ca}$ in the $G^{ex}$ expression after carrying out the derivative wrt $ m_M $ .

Also taking into account that ${\Phi}_{c{c'}}$ and ${\Phi}_{a{a'}}$ has an ionic strength dependence.

$\Phi^{\phi}_{c{c'}} = {\Phi}_{c{c'}} + I \frac{d{\Phi}_{c{c'}}}{dI}$

$\Phi^{\phi}_{a{a'}} = \Phi_{a{a'}} + I \frac{d\Phi_{a{a'}}}{dI}$

Temperature and Pressure Dependence of the Pitzer Parameters

In general most of the coefficients introduced in the previous section may have a temperature and pressure dependence. The temperature and pressure dependence of these coefficients strongly influence the value of the excess Enthalpy and excess Volumes of Pitzer solutions. Therefore, these are readily measurable quantities. HMWSoln provides several different methods for putting these dependencies into the coefficients. HMWSoln has an implementation described by Silverter and Pitzer (1977), which was used to fit experimental data for NaCl over an extensive range, below the critical temperature of water. They found a temperature funcdtional form for fitting the 3 following coefficients that describe the Pitzer parameterization for a single salt to be adequate to describe how the excess gibbs free energy values for the binary salt changes with respect to temperature. The following functional form was used to fit the temperature dependence of the Pitzer Coefficients for each cation - anion pair, M X.

$\beta^{(0)}_{MX} = q^{b0}_0 + q^{b0}_1 \left( T - T_r \right) + q^{b0}_2 \left( T^2 - T_r^2 \right) + q^{b0}_3 \left( \frac{1}{T} - \frac{1}{T_r}\right) + q^{b0}_4 \ln \left( \frac{T}{T_r} \right)$

$\beta^{(1)}_{MX} = q^{b1}_0 + q^{b1}_1 \left( T - T_r \right) + q^{b1}_{2} \left( T^2 - T_r^2 \right)$

$C^{\phi}_{MX} = q^{Cphi}_0 + q^{Cphi}_1 \left( T - T_r \right) + q^{Cphi}_2 \left( T^2 - T_r^2 \right) + q^{Cphi}_3 \left( \frac{1}{T} - \frac{1}{T_r}\right) + q^{Cphi}_4 \ln \left( \frac{T}{T_r} \right)$

where

$C^{\phi}_{MX} = 2 {\left| z_M z_X \right|}^{1/2} C_{MX}$

In later papers, Pitzer has added additional temperature dependencies to all of the other remaining second and third order virial coefficients. Some of these dependencies are justified and motivated by theory. Therefore, a formalism wherein all of the coefficients in the base theory have temperature dependencies associated with them has been implemented within the HMWSoln object. Much of the formalism, however, has been unexercised.

In the HMWSoln object, the temperature dependence of the Pitzer parameters are specified in the following way.

PIZTER_TEMP_CONSTANT - string name "CONSTANT"
- Assumes that all coefficients are independent of temperature and pressure
PIZTER_TEMP_COMPLEX1 - string name "COMPLEX" or "COMPLEX1"
- Uses the full temperature dependence for the $\beta^{(0)}_{MX}$ (5 coeffs), the $\beta^{(1)}_{MX}$ (3 coeffs), and $C^{\phi}_{MX}$ (5 coeffs) parameters described above.
PITZER_TEMP_LINEAR - string name "LINEAR"
- Uses just the temperature dependence for the $\beta^{(0)}_{MX}$ , the $\beta^{(1)}_{MX}$ , and $C^{\phi}_{MX}$ coefficients described above. There are 2 coefficients for each term.

The temperature dependence is specified in an attributes field in the activityCoefficients XML block, called TempModel . Permissible values for that attribute are CONSTANT, COMPLEX1, and LINEAR.

The specification of the binary interaction between a cation and an anion is given by the coefficients, $B_{MX}$ and $C_{MX}$ The specification of $B_{MX}$ is a function of $\beta^{(0)}_{MX}$ , $\beta^{(1)}_{MX}$ , $\beta^{(2)}_{MX}$ , $\alpha^{(1)}_{MX}$ , and $\alpha^{(2)}_{MX}$ . $C_{MX}$ is calculated from $C^{\phi}_{MX}$ from the formula above. All of the underlying coeficients are specified in the XML element block binarySaltParameters , which has the attribute cation and anion to identify the interaction. XML elements named beta0, beta1, beta2, Cphi, Alpha1, Alpha2 within each binarySaltParameters block specify the parameters. Within each of these blocks multiple parameters describing temperature or pressure dependence are serially listed in the order that they appear in the equation in this document. An example of the beta0 block that fits the COMPLEX1 temperature dependence given above is

      <binarySaltParameters cation="Na+" anion="OH-"> 
        <beta0> q0, q1, q2, q3, q4  </beta0>
      </binarySaltParameters>

The parameters for $\beta^{(0)}$ fit the following equation:

$\beta^{(0)} = q_0^{{\beta}0} + q_1^{{\beta}0} \left( T - T_r \right) + q_2^{{\beta}0} \left( T^2 - T_r^2 \right) + q_3^{{\beta}0} \left( \frac{1}{T} - \frac{1}{T_r} \right) + q_4^{{\beta}0} \ln \left( \frac{T}{T_r} \right)$

This same COMPLEX1 temperature dependence given above is used for the following parameters: $\beta^{(0)}_{MX}$ , $\beta^{(1)}_{MX}$ , $\beta^{(2)}_{MX}$ , $\Theta_{cc'}$ , $\Theta_{aa'}$ , $\Psi_{c{c'}a}$ and $\Psi_{ca{a'}}$ .

Like-Charged Binary Ion Parameters and the Mixing Parameters

The previous section contained the functions, $\Phi_{c{c'}}$ , $\Phi_{a{a'}}$ and their derivatives wrt the ionic strength, $\Phi'_{c{c'}}$ and $\Phi'_{a{a'}}$ . Part of these terms come from theory.

Since like charged ions repel each other and are generally not near each other, the virial coefficients for same-charged ions are small. However, Pitzer doesn't ignore these in his formulation. Relatively larger and longer range terms between like-charged ions exist however, which appear only for unsymmetrical mixing of same-sign charged ions with different charges. $\Phi_{ij}$ , where $ ij $ is either $ a{a'} $ or $ c{c'} $ is given by

${\Phi}_{ij} = \Theta_{ij} + \,^E \Theta_{ij}(I)$

$\Theta_{ij}$ is the small virial coefficient expansion term. Dependent in general on temperature and pressure, it's ionic strength dependence is ignored in Pitzer's approach. $\,^E\Theta_{ij}(I)$ accounts for the electrostatic unsymmetrical mixing effects and is dependent only on the charges of the ions i, j, the total ionic strength and on the dielectric constant and density of the solvent. This seems to be a relatively well-documented part of the theory. They theory below comes from Pitzer summation (Pitzer) in the appendix. It's also mentioned in Bethke's book (Bethke), and the equations are summarized in Harvie & Weare (1980). Within the code, $\,^E\Theta_{ij}(I)$ is evaluated according to the algorithm described in Appendix B [Pitzer] as

$\,^E\Theta_{ij}(I) = \left( \frac{z_i z_j}{4I} \right) \left( J(x_{ij}) - \frac{1}{2} J(x_{ii}) - \frac{1}{2} J(x_{jj}) \right)$

where $x_{ij} = 6 z_i z_j A_{\phi} \sqrt{I}$ and

$J(x) = \frac{1}{x} \int_0^{\infty}{\left( 1 + q + \frac{1}{2} q^2 - e^q \right) y^2 dy}$

and $q = - (\frac{x}{y}) e^{-y}$ . $ J(x) $ is evaluated by numerical integration.

The $\Theta_{ij}$ term is a constant that is specified by the XML element thetaCation and thetaAnion , which has the attribute cation1 , cation2 and anion1 , anion2 respectively to identify the interaction. No temperature or pressure dependence of this parameter is currently allowed. An example of the block is presented below.

       <thetaCation cation1="Na+" cation2="H+">
                  <Theta> 0.036 </Theta>
       </thetaCation>

Ternary Pitzer Parameters

The $\Psi_{c{c'}a}$ and $\Psi_{ca{a'}}$ terms represent ternary interactions between two cations and an anion and two anions and a cation, respectively. In Pitzer's implementation these terms are usually small in absolute size. Currently these parameters do not have any dependence on temperature, pressure, or ionic strength.

Their values are input using the XML element psiCommonCation and psiCommonAnion . The species id's are specified in attribute fields in the XML element. The fields cation, anion1, and anion2 are used for psiCommonCation. The fields anion, cation1 and cation2 are used for psiCommonAnion. An example block is given below. The Theta field below is a duplicate of the thetaAnion field mentioned above. The two fields are input into the same block for convenience, and because their data are highly correlated, in practice. It is an error for the two blocks to specify different information about thetaAnion (or thetaCation) in different blocks. It's ok to specify duplicate but consistent information in multiple blocks.

       <psiCommonCation cation="Na+" anion1="Cl-" anion2="OH-">
             <Theta> -0.05 </Theta>
             <Psi> -0.006 </Psi>
       </psiCommonCation>

Treatment of Neutral Species

Binary virial-coefficient-like interactions between two neutral species may be specified in the $\lambda_{mn}$ terms that appear in the formulas above. Currently these interactions are independent of temperature, pressure, and ionic strength. Also, currently, the neutrality of the species are not checked. Therefore, this interaction may involve charged species in the solution as well. The identity of the species is specified by the species1 and species2 attributes to the XML lambdaNeutral node. These terms are symmetrical; species1 and species2 may be reversed and the term will be the same. An example is given below.

       <lambdaNeutral species1="CO2" species2="CH4">
             <lambda> 0.05 </lambda>
       </lambdaNeutral>

Example of the Specification of Parameters for the Activity Coefficients

An example is given below.

An example activityCoefficients XML block for this formulation is supplied below

    <activityCoefficients model="Pitzer" TempModel="complex1">
                <!-- Pitzer Coefficients
                     These coefficients are from Pitzer's main
                     paper, in his book.
                  -->
                <A_Debye model="water" />
                <ionicRadius default="3.042843"  units="Angstroms">
                </ionicRadius>
                <binarySaltParameters cation="Na+" anion="Cl-">
                  <beta0> 0.0765, 0.008946, -3.3158E-6,
                          -777.03, -4.4706
                  </beta0>
                  <beta1> 0.2664, 6.1608E-5, 1.0715E-6, 0.0, 0.0 </beta1>
                  <beta2> 0.0,   0.0, 0.0, 0.0, 0.0  </beta2>
                  <Cphi> 0.00127, -4.655E-5, 0.0,
                         33.317, 0.09421
                  </Cphi>
                  <Alpha1> 2.0 </Alpha1>
                </binarySaltParameters>

                <binarySaltParameters cation="H+" anion="Cl-">
                  <beta0> 0.1775, 0.0, 0.0, 0.0, 0.0 </beta0>
                  <beta1> 0.2945, 0.0, 0.0, 0.0, 0.0 </beta1>
                  <beta2> 0.0,    0.0, 0.0, 0.0, 0.0 </beta2>
                  <Cphi> 0.0008, 0.0, 0.0, 0.0, 0.0 </Cphi>
                  <Alpha1> 2.0 </Alpha1>
                </binarySaltParameters>

                <binarySaltParameters cation="Na+" anion="OH-">
                  <beta0> 0.0864, 0.0, 0.0, 0.0, 0.0 </beta0>
                  <beta1> 0.253,  0.0, 0.0  0.0, 0.0 </beta1>
                  <beta2> 0.0     0.0, 0.0, 0.0, 0.0 </beta2>
                  <Cphi> 0.0044,  0.0, 0.0, 0.0, 0.0 </Cphi>
                  <Alpha1> 2.0 </Alpha1>
                </binarySaltParameters>

                <thetaAnion anion1="Cl-" anion2="OH-">
                  <Theta> -0.05,  0.0, 0.0, 0.0, 0.0 </Theta>
                </thetaAnion>

                <psiCommonCation cation="Na+" anion1="Cl-" anion2="OH-">
                  <Theta> -0.05,  0.0, 0.0, 0.0, 0.0 </Theta>
                  <Psi> -0.006 </Psi>
                </psiCommonCation>

                <thetaCation cation1="Na+" cation2="H+">
                  <Theta> 0.036,  0.0, 0.0, 0.0, 0.0 </Theta>
                </thetaCation>

                <psiCommonAnion anion="Cl-" cation1="Na+" cation2="H+">
                  <Theta> 0.036,  0.0, 0.0, 0.0, 0.0 </Theta>
                  <Psi> -0.004 </Psi>
                </psiCommonAnion>

       </activityCoefficients>

Specification of the Debye-Huckel Constant

In the equations above, the formula for $A_{Debye}$ is needed. The HMWSoln object uses two methods for specifying these quantities. The default method is to assume that $A_{Debye}$ is a constant, given in the initialization process, and storred in the member double, m_A_Debye. Optionally, a full water treatment may be employed that makes $A_{Debye}$ a full function of T and P and creates nontrivial entries for the excess heat capacity, enthalpy, and excess volumes of solution.

$A_{Debye} = \frac{F e B_{Debye}}{8 \pi \epsilon R T} {\left( C_o \tilde{M}_o \right)}^{1/2}$

where

$B_{Debye} = \frac{F} {{(\frac{\epsilon R T}{2})}^{1/2}}$

Therefore:

$A_{Debye} = \frac{1}{8 \pi} {\left(\frac{2 N_a \rho_o}{1000}\right)}^{1/2} {\left(\frac{N_a e^2}{\epsilon R T }\right)}^{3/2}$

Units = sqrt(kg/gmol)

where

is Avrogadro's number
$\rho_w$ is the density of water
is the electronic charge
$\epsilon = K \epsilon_o$ is the permitivity of water where is the dielectric constant of water, and $\epsilon_o$ is the permitivity of free space.
$\rho_o$ is the density of the solvent in its standard state.

Nominal value at 298 K and 1 atm = 1.172576 (kg/gmol)^1/2 based on:

$\epsilon / \epsilon_0$ = 78.54 (water at 25C)
$\epsilon_0$ = 8.854187817E-12 C² N^-1 m^-2
e = 1.60217653E-19 C
F = 9.6485309E7 C kmol^-1
R = 8.314472E3 kg m² s^-2 kmol^-1 K^-1
T = 298.15 K
B_Debye = 3.28640E9 (kg/gmol)^1/2 m^-1
= 6.0221415E26 kmol^-1

An example of a fixed value implementation is given below.

   <activityCoefficients model="Pitzer">
         <!-- A_Debye units = sqrt(kg/gmol)  -->
         <A_Debye> 1.172576 </A_Debye>
         <!-- object description continues -->
   </activityCoefficients>

An example of a variable value implementation within the HMWSoln object is given below. The model attribute, "water", triggers the full implementation.

   <activityCoefficients model="Pitzer">
         <!-- A_Debye units = sqrt(kg/gmol)  -->
         <A_Debye model="water" /> 
         <!-- object description continues -->
   </activityCoefficients>

Temperature and Pressure Dependence of the Activity Coefficients

Temperature dependence of the activity coefficients leads to nonzero terms for the excess enthalpy and entropy of solution. This means that the partial molar enthalpies, entropies, and heat capacities are all non-trivial to compute. The following formulas are used.

The partial molar enthalpy, $\bar s_k(T,P)$ :

$\bar h_k(T,P) = h^{\triangle}_k(T,P) - R T^2 \frac{d \ln(\gamma_k^\triangle)}{dT}$

The solvent partial molar enthalpy is equal to

$\bar h_o(T,P) = h^{o}_o(T,P) - R T^2 \frac{d \ln(a_o)}{dT} = h^{o}_o(T,P) + R T^2 (\sum_{k \neq o} m_k) \tilde{M_o} (\frac{d \phi}{dT})$

The partial molar entropy, $\bar s_k(T,P)$ :

$\bar s_k(T,P) = s^{\triangle}_k(T,P) - R \ln( \gamma^{\triangle}_k \frac{m_k}{m^{\triangle}})) - R T \frac{d \ln(\gamma^{\triangle}_k) }{dT}$

$\bar s_o(T,P) = s^o_o(T,P) - R \ln(a_o) - R T \frac{d \ln(a_o)}{dT}$

The partial molar heat capacity, $C_{p,k}(T,P)$ :

$\bar C_{p,k}(T,P) = C^{\triangle}_{p,k}(T,P) - 2 R T \frac{d \ln( \gamma^{\triangle}_k)}{dT} - R T^2 \frac{d^2 \ln(\gamma^{\triangle}_k) }{{dT}^2}$

$\bar C_{p,o}(T,P) = C^o_{p,o}(T,P) - 2 R T \frac{d \ln(a_o)}{dT} - R T^2 \frac{d^2 \ln(a_o)}{{dT}^2}$

The pressure dependence of the activity coefficients leads to non-zero terms for the excess Volume of the solution. Therefore, the partial molar volumes are functions of the pressure derivatives of the activity coefficients.

$\bar V_k(T,P) = V^{\triangle}_k(T,P) + R T \frac{d \ln(\gamma^{\triangle}_k) }{dP}$

$\bar V_o(T,P) = V^o_o(T,P) + R T \frac{d \ln(a_o)}{dP}$

The majority of work for these functions take place in the internal routines that calculate the first and second derivatives of the log of the activity coefficients wrt temperature, s_update_dlnMolalityActCoeff_dT(), s_update_d2lnMolalityActCoeff_dT2(), and the first derivative of the log activity coefficients wrt pressure, s_update_dlnMolalityActCoeff_dP().

Application within Kinetics Managers

For the time being, we have set the standard concentration for all solute species in this phase equal to the default concentration of the solvent at the system temperature and pressure multiplied by Mnaught (kg solvent / gmol solvent). The solvent standard concentration is just equal to its standard state concentration.

This means that the kinetics operator essentially works on an generalized concentration basis (kmol / m3), with units for the kinetic rate constant specified as if all reactants (solvent or solute) are on a concentration basis (kmol /m3). The concentration will be modified by the activity coefficients.

For example, a bulk-phase binary reaction between liquid solute species j and k, producing a new liquid solute species l would have the following equation for its rate of progress variable, $ R^1 $ , which has units of kmol m-3 s-1.

$R^1 = k^1 C_j^a C_k^a = k^1 (C^o_o \tilde{M}_o a_j) (C^o_o \tilde{M}_o a_k)$

where

$C_j^a = C^o_o \tilde{M}_o a_j \quad and \quad C_k^a = C^o_o \tilde{M}_o a_k$

$ C_j^a $ is the activity concentration of species j, and $ C_k^a $ is the activity concentration of species k. $ C^o_o $ is the concentration of water at 298 K and 1 atm. $\tilde{M}_o$ has units of kg solvent per gmol solvent and is equal to

$\tilde{M}_o = \frac{M_o}{1000}$

$ a_j $ is the activity of species j at the current temperature and pressure and concentration of the liquid phase is given by the molality based activity coefficient multiplied by the molality of the jth species.

$a_j = \gamma_j^\triangle m_j = \gamma_j^\triangle \frac{n_j}{\tilde{M}_o n_o}$

$k^1 $ has units of m³ kmol^-1 s^-1.

Therefore the generalized activity concentration of a solute species has the following form

$C_j^a = C^o_o \frac{\gamma_j^\triangle n_j}{n_o}$

The generalized activity concentration of the solvent has the same units, but its a simpler form

$C_o^a = C^o_o a_o$

The reverse rate constant can then be obtained from the law of microscopic reversibility and the equilibrium expression for the system.

$\frac{a_j a_k}{ a_l} = K^{o,1} = \exp(\frac{\mu^o_l - \mu^o_j - \mu^o_k}{R T} )$

$K^{o,1}$ is the dimensionless form of the equilibrium constant.

$R^{-1} = k^{-1} C_l^a = k^{-1} (C_o \tilde{M}_o a_l)$

where

$k^{-1} = k^1 K^{o,1} C_o \tilde{M}_o$

$k^{-1}$ has units of s^-1.

Note, this treatment may be modified in the future, as events dictate.

Instantiation of the Class

The constructor for this phase is now located in the default ThermoFactory for Cantera. The following code snipet may be used to initialize the phase using the default construction technique within Cantera.

      ThermoPhase *HMW = newPhase("HMW_NaCl.xml", "NaCl_electrolyte");

A new HMWSoln object may be created by the following code snippets:

      HMWSoln *HMW = new HMWSoln("HMW_NaCl.xml", "NaCl_electrolyte");

or

    char iFile[80], file_ID[80];
    strcpy(iFile, "HMW_NaCl.xml");
    sprintf(file_ID,"%s#NaCl_electrolyte", iFile);
    XML_Node *xm = get_XML_NameID("phase", file_ID, 0);
    HMWSoln *dh = new HMWSoln(*xm);

or by the following call to importPhase():

    char iFile[80], file_ID[80];
    strcpy(iFile, "HMW_NaCl.xml");
    sprintf(file_ID,"%s#NaCl_electrolyte", iFile);
    XML_Node *xm = get_XML_NameID("phase", file_ID, 0);
    HMWSoln dhphase;
    importPhase(*xm, &dhphase);

XML Example

The phase model name for this is called StoichSubstance. It must be supplied as the model attribute of the thermo XML element entry. Within the phase XML block, the density of the phase must be specified. An example of an XML file this phase is given below.

   <phase id="NaCl_electrolyte" dim="3">
    <speciesArray datasrc="#species_waterSolution">
               H2O(L) Na+ Cl- H+ OH-
    </speciesArray>
    <state>
      <temperature units="K"> 300  </temperature>
      <pressure units="Pa">101325.0</pressure>
      <soluteMolalities>
             Na+:3.0
             Cl-:3.0
             H+:1.0499E-8
             OH-:1.3765E-6
      </soluteMolalities>
    </state>
    <!-- thermo model identifies the inherited class
         from ThermoPhase that will handle the thermodynamics.
      -->
    <thermo model="HMW">
       <standardConc model="solvent_volume" />
     <activityCoefficients model="Pitzer" TempModel="complex1">
                <!-- Pitzer Coefficients
                     These coefficients are from Pitzer's main
                     paper, in his book.
                  -->
                <A_Debye model="water" />
                <ionicRadius default="3.042843"  units="Angstroms">
                </ionicRadius>
                <binarySaltParameters cation="Na+" anion="Cl-">
                  <beta0> 0.0765, 0.008946, -3.3158E-6,
                          -777.03, -4.4706
                  </beta0>
                  <beta1> 0.2664, 6.1608E-5, 1.0715E-6 </beta1>
                  <beta2> 0.0    </beta2>
                  <Cphi> 0.00127, -4.655E-5, 0.0,
                         33.317, 0.09421
                  </Cphi>
                  <Alpha1> 2.0 </Alpha1>
                </binarySaltParameters>

                <binarySaltParameters cation="H+" anion="Cl-">
                  <beta0> 0.1775, 0.0, 0.0, 0.0, 0.0</beta0>
                  <beta1> 0.2945, 0.0, 0.0 </beta1>
                  <beta2> 0.0    </beta2>
                  <Cphi> 0.0008, 0.0, 0.0, 0.0, 0.0 </Cphi>
                  <Alpha1> 2.0 </Alpha1>
                </binarySaltParameters>

                <binarySaltParameters cation="Na+" anion="OH-">
                  <beta0> 0.0864, 0.0, 0.0, 0.0, 0.0 </beta0>
                  <beta1> 0.253, 0.0, 0.0 </beta1>
                  <beta2> 0.0    </beta2>
                  <Cphi> 0.0044, 0.0, 0.0, 0.0, 0.0 </Cphi>
                  <Alpha1> 2.0 </Alpha1>
                </binarySaltParameters>

                <thetaAnion anion1="Cl-" anion2="OH-">
                  <Theta> -0.05 </Theta>
                </thetaAnion>

                <psiCommonCation cation="Na+" anion1="Cl-" anion2="OH-">
                  <Theta> -0.05 </Theta>
                  <Psi> -0.006 </Psi>
                </psiCommonCation>

                <thetaCation cation1="Na+" cation2="H+">
                  <Theta> 0.036 </Theta>
                </thetaCation>

                <psiCommonAnion anion="Cl-" cation1="Na+" cation2="H+">
                  <Theta> 0.036 </Theta>
                  <Psi> -0.004 </Psi>
                </psiCommonAnion>

       </activityCoefficients>

       <solvent> H2O(L) </solvent>
    </thermo>
    <elementArray datasrc="elements.xml"> O H Na Cl </elementArray>
    <kinetics model="none" >
    </kinetics>
  </phase>

Definition at line 1248 of file HMWSoln.h.

Constructor & Destructor Documentation

HMWSoln ( )

Default Constructor.

Definition at line 34 of file HMWSoln.cpp.

References PITZERFORM_BASE.

Referenced by HMWSoln::duplMyselfAsThermoPhase().

HMWSoln	(	std::string	inputFile,
		std::string	id = `""`
	)

Construct and initialize an HMWSoln ThermoPhase object directly from an asci input file.

Working constructors

The two constructors below are the normal way the phase initializes itself. They are shells that call 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.

Definition at line 91 of file HMWSoln.cpp.

HMWSoln	(	XML_Node &	phaseRef,
		std::string	id = `""`
	)

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

Parameters:

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

Definition at line 142 of file HMWSoln.cpp.

References HMWSoln::elambda, and HMWSoln::elambda1.

HMWSoln ( const HMWSoln & right )

Copy Constructor.

Copy constructor for the object. Constructed object will be a clone of this object, but will also own all of its data. This is a wrapper around the assignment operator

Parameters:

right

Object to be copied.

Definition at line 199 of file HMWSoln.cpp.

HMWSoln ( int testProb )

This is a special constructor, used to replicate test problems during the initial verification of the object.

test problems: 1 = NaCl problem - 5 species - the thermo is read in from an XML file

speci molality charge Cl- 6.0954 6.0997E+00 -1 H+ 1.0000E-08 2.1628E-09 1 Na+ 6.0954E+00 6.0997E+00 1 OH- 7.5982E-07 1.3977E-06 -1 HMW_params____beta0MX__beta1MX__beta2MX__CphiMX_____alphaMX__thetaij 10 1 2 0.1775 0.2945 0.0 0.00080 2.0 0.0 1 3 0.0765 0.2664 0.0 0.00127 2.0 0.0 1 4 0.0 0.0 0.0 0.0 0.0 -0.050 2 3 0.0 0.0 0.0 0.0 0.0 0.036 2 4 0.0 0.0 0.0 0.0 0.0 0.0 3 4 0.0864 0.253 0.0 0.0044 2.0 0.0 Triplet_interaction_parameters_psiaa'_or_psicc' 2 1 2 3 -0.004 1 3 4 -0.006

Parameters:

testProb

Hard -coded test problem to instantiate. Current valid values are 1.

Definition at line 433 of file HMWSoln.cpp.

References HMWSoln::constructPhaseFile(), HMWSoln::m_Alpha1MX_ij, HMWSoln::m_Beta0MX_ij, HMWSoln::m_Beta1MX_ij, HMWSoln::m_CounterIJ, HMWSoln::m_CphiMX_ij, Phase::m_kk, HMWSoln::m_Psi_ijk, HMWSoln::m_Psi_ijk_coeff, HMWSoln::m_Theta_ij, HMWSoln::printCoeffs(), and Constituents::speciesIndex().

~HMWSoln ( ) [virtual]

Destructor.

Definition at line 579 of file HMWSoln.cpp.

Member Function Documentation

doublereal _RT ( ) const [inline, inherited]

Return the Gas Constant multiplied by the current temperature.

The units are Joules kmol-1

Definition at line 1526 of file ThermoPhase.h.

References Cantera::GasConstant, and State::temperature().

Referenced by VPStandardStateTP::getChemPotentials_RT(), IdealSolnGasVPSS::getChemPotentials_RT(), WaterSSTP::getGibbs_ref(), IdealGasPhase::getGibbs_ref(), IdealSolidSolnPhase::getGibbs_RT(), IdealMolalSoln::getPartialMolarEnthalpies(), IdealSolidSolnPhase::getPureGibbs(), IdealGasPhase::getPureGibbs(), ConstDensityThermo::getPureGibbs(), VPStandardStateTP::getStandardChemPotentials(), IdealGasPhase::getStandardChemPotentials(), and IdealGasPhase::getStandardVolumes_ref().

void _updateStandardStateThermo ( ) const [protected, virtual, inherited]

Updates the standard state thermodynamic functions at the current T and P of the solution.

For internal use only.

If m_useTmpStandardStateStorage is true, this function must be called for every call to functions in this class.

This function is responsible for updating the following internal members, when m_useTmpStandardStateStorage is true.

m_hss_RT;
m_cpss_R;
m_gss_RT;
m_sss_R;
m_Vss

This function doesn't check to see if the temperature or pressure has changed. It automatically assumes that it has changed. If m_useTmpStandardStateStorage is not true, this function may be required to be called by child classes to update internal member data..

Definition at line 492 of file VPStandardStateTP.cpp.

References AssertThrowMsg, VPStandardStateTP::m_Pcurrent, VPStandardStateTP::m_Plast_ss, VPStandardStateTP::m_Tlast_ss, VPStandardStateTP::m_VPSS_ptr, VPSSMgr::setState_TP(), and State::temperature().

Referenced by IdealMolalSoln::getActivities(), DebyeHuckel::getActivities(), DebyeHuckel::getMolalityActivityCoefficients(), DebyeHuckel::setState_TP(), and VPStandardStateTP::updateStandardStateThermo().

double A_Debye_TP	(	double	temperature = `-1.0`,
		double	pressure = `-1.0`
	)			const `[virtual]`

Value of the Debye Huckel constant as a function of temperature and pressure.

A_Debye = (F e B_Debye) / (8 Pi epsilon R T)

Units = sqrt(kg/gmol)

Parameters:

	temperature	Temperature of the derivative calculation or -1 to indicate the current temperature
	pressure	Pressure of the derivative calcualtion or -1 to indicate the current pressure

Definition at line 1412 of file HMWSoln.cpp.

References WaterProps::ADebye(), HMWSoln::m_A_Debye, HMWSoln::m_form_A_Debye, HMWSoln::m_waterProps, HMWSoln::pressure(), and State::temperature().

Referenced by HMWSoln::getUnscaledMolalityActivityCoefficients().

int activityConvention ( ) const [virtual, inherited]

This method returns the activity convention.

Currently, there are two activity conventions Molar-based activities Unit activity of species at either a hypothetical pure solution of the species or at a hypothetical pure ideal solution at infinite dilution cAC_CONVENTION_MOLAR 0

default

Molality based acvtivities (unit activity of solutes at a hypothetical 1 molal solution referenced to infinite dilution at all pressures and temperatures). cAC_CONVENTION_MOLALITY 1

We set the convention to molality here.

Reimplemented from ThermoPhase.

Definition at line 430 of file MolalityVPSSTP.cpp.

References Cantera::cAC_CONVENTION_MOLALITY.

void addElement ( const XML_Node & e ) [inherited]

Add an element from an XML specification.

Parameters:

e

Reference to the XML_Node where the element is described.

Definition at line 138 of file Constituents.cpp.

References Elements::addElement(), and Constituents::m_Elements.

void addElement	(	const std::string &	symbol,
		doublereal	weight
	)			`[inherited]`

Add an element.

Parameters:

	symbol	Atomic symbol std::string.
	weight	Atomic mass in amu.

Definition at line 132 of file Constituents.cpp.

References Elements::addElement(), and Constituents::m_Elements.

void addElementsFromXML ( const XML_Node & phase ) [inherited]

Add all elements referenced in an XML_Node tree.

Parameters:

phase

Reference to the top XML_Node of a phase

Definition at line 169 of file Constituents.cpp.

References Elements::addElementsFromXML(), and Constituents::m_Elements.

void addUniqueElement ( const XML_Node & e ) [inherited]

Adde an element, checking for uniqueness.

The uniqueness is checked by comparing the string symbol. If not unique, nothing is done.

Parameters:

e

Reference to the XML_Node where the element is described.

Definition at line 164 of file Constituents.cpp.

References Elements::addUniqueElement(), and Constituents::m_Elements.

void addUniqueElement	(	const std::string &	symbol,
		doublereal	weight,
		int	atomicNumber = `0`,
		doublereal	entropy298 = `ENTROPY298_UNKNOWN`
	)			`[inherited]`

Add an element, checking for uniqueness.

The uniqueness is checked by comparing the string symbol. If not unique, nothing is done.

Parameters:

	symbol	String symbol of the element
	weight	Atomic weight of the element (kg kmol-1).
	atomicNumber	Atomic number of the element (unitless)
	entropy298	Entropy of the element at 298 K and 1 bar in its most stable form. The default is the value ENTROPY298_UNKNOWN, which is interpreted as an unknown, and if used will cause Cantera to throw an error.

Definition at line 157 of file Constituents.cpp.

References Elements::addUniqueElement(), and Constituents::m_Elements.

void addUniqueSpecies	(	const std::string &	name,
		const doublereal *	comp,
		doublereal	charge = `0.0`,
		doublereal	size = `1.0`
	)			`[inherited]`

Add a species to the phase, checking for uniqueness of the name.

This routine checks for uniqueness of the string name. It only adds the species if it is unique.

Parameters:

	name	String name of the species
	comp	Double vector containing the elemental composition of the species.
	charge	Charge of the species. Defaults to zero.
	size	Size of the species (meters). Defaults to 1 meter.

Definition at line 357 of file Constituents.cpp.

References Constituents::m_Elements, Constituents::m_speciesCharge, Constituents::m_speciesComp, Constituents::m_speciesNames, Constituents::m_speciesSize, and Elements::nElements().

double ADebye_J	(	double	temperature = `-1.0`,
		double	pressure = `-1.0`
	)			const

Return Pitzer's definition of A_J.

This is basically the temperature derivative of A_L, and the second derivative of A_phi

A_Debye = (F e B_Debye) / (8 Pi epsilon R T) dA_phidT = d(A_Debye)/dT / 3.0 A_J = 2 A_L/T + 4 * R * T * T * d2(A_phi)/dT2

Units = sqrt(kg/gmol) (R)

Parameters:

	temperature	Temperature of the derivative calculation or -1 to indicate the current temperature
	pressure	Pressure of the derivative calcualtion or -1 to indicate the current pressure

Definition at line 1568 of file HMWSoln.cpp.

References HMWSoln::ADebye_L(), HMWSoln::d2A_DebyedT2_TP(), Cantera::GasConstant, and State::temperature().

double ADebye_L	(	double	temperature = `-1.0`,
		double	pressure = `-1.0`
	)			const

Return Pitzer's definition of A_L.

This is basically the derivative of the A_phi multiplied by 4 R T**2

A_Debye = (F e B_Debye) / (8 Pi epsilon R T) dA_phidT = d(A_Debye)/dT / 3.0 A_L = dA_phidT * (4 * R * T * T)

Units = sqrt(kg/gmol) (RT)

Parameters:

	temperature	Temperature of the derivative calculation or -1 to indicate the current temperature
	pressure	Pressure of the derivative calcualtion or -1 to indicate the current pressure

Definition at line 1518 of file HMWSoln.cpp.

References HMWSoln::dA_DebyedT_TP(), Cantera::GasConstant, and State::temperature().

Referenced by HMWSoln::ADebye_J().

double ADebye_V	(	double	temperature = `-1.0`,
		double	pressure = `-1.0`
	)			const

Return Pitzer's definition of A_V.

This is the derivative wrt pressure of A_phi multiplied by - 4 R T

A_Debye = (F e B_Debye) / (8 Pi epsilon R T) dA_phidT = d(A_Debye)/dP / 3.0 A_V = - dA_phidP * (4 * R * T)

Units = sqrt(kg/gmol) (RT) / Pascal

Parameters:

	temperature	Temperature of the derivative calculation or -1 to indicate the current temperature
	pressure	Pressure of the derivative calcualtion or -1 to indicate the current pressure

Definition at line 1539 of file HMWSoln.cpp.

References HMWSoln::dA_DebyedP_TP(), Cantera::GasConstant, and State::temperature().

double AionicRadius ( int k = 0 ) const

Reports the ionic radius of the kth species.

Parameters:

k

Species index

Definition at line 1621 of file HMWSoln.cpp.

References HMWSoln::m_Aionic.

void applyphScale ( doublereal * acMolality ) const [private, virtual]

Apply the current phScale to a set of activity Coefficients or activities.

See the Eq3/6 Manual for a thorough discussion.

Parameters:

acMolality

input/Output vector containing the molality based activity coefficients. length: m_kk.

Reimplemented from MolalityVPSSTP.

Definition at line 6354 of file HMWSoln.cpp.

References AssertTrace, MolalityVPSSTP::m_indexCLM, HMWSoln::m_lnActCoeffMolal_Unscaled, MolalityVPSSTP::m_pHScalingType, Constituents::m_speciesCharge, Cantera::PHSCALE_NBS, Cantera::PHSCALE_PITZER, and HMWSoln::s_NBS_CLM_lnMolalityActCoeff().

int atomicNumber ( int m ) const [inherited]

Atomic number of element m.

Parameters:

m

Element index

Definition at line 117 of file Constituents.cpp.

References Elements::atomicNumber(), and Constituents::m_Elements.

Referenced by MultiPhase::addPhase().

doublereal atomicWeight ( int m ) const [inherited]

Atomic weight of element m.

Parameters:

m

Element index

Definition at line 95 of file Constituents.cpp.

References Elements::atomicWeight(), and Constituents::m_Elements.

Referenced by WaterSSTP::initThermoXML().

const vector_fp & atomicWeights ( ) const [inherited]

Return a read-only reference to the vector of atomic weights.

Definition at line 109 of file Constituents.cpp.

References Elements::atomicWeights(), and Constituents::m_Elements.

void calc_lambdas ( double is ) const [private]

Calculate the lambda interactions.

Calculate E-lambda terms for charge combinations of like sign, using method of Pitzer (1975).

Parameters:

is

Ionic strength

Definition at line 6051 of file HMWSoln.cpp.

References HMWSoln::elambda, HMWSoln::elambda1, and HMWSoln::m_debugCalc.

Referenced by HMWSoln::s_updatePitzer_d2lnMolalityActCoeff_dT2(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dP(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dT(), and HMWSoln::s_updatePitzer_lnMolalityActCoeff().

void calc_thetas	(	int	z1,
		int	z2,
		double *	etheta,
		double *	etheta_prime
	)			const `[private]`

Calculate etheta and etheta_prime.

This interaction will be nonzero for species with the same charge. this routine is not to be called for neutral species; it core dumps or error exits.

MEC implementation routine.

Parameters:

	z1	charge of the first molecule
	z2	charge of the second molecule
	etheta	return pointer containing etheta
	etheta_prime	Return pointer containing etheta_prime.

This routine uses the internal variables, elambda[] and elambda1[].

There is no prohibition against calling

Definition at line 6120 of file HMWSoln.cpp.

References HMWSoln::elambda, and HMWSoln::elambda1.

Referenced by HMWSoln::s_updatePitzer_d2lnMolalityActCoeff_dT2(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dP(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dT(), and HMWSoln::s_updatePitzer_lnMolalityActCoeff().

void calcDensity ( ) [protected, 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 VPStandardStateTP.

Definition at line 762 of file HMWSoln.cpp.

References HMWSoln::setState_TP(), and State::temperature().

void calcIMSCutoffParams_ ( ) [private]

Precalculate the IMS Cutoff parameters for typeCutoff = 2.

Definition at line 1669 of file HMWSoln_input.cpp.

References HMWSoln::IMS_afCut_, HMWSoln::IMS_agCut_, HMWSoln::IMS_bfCut_, HMWSoln::IMS_bgCut_, HMWSoln::IMS_cCut_, HMWSoln::IMS_dfCut_, HMWSoln::IMS_dgCut_, HMWSoln::IMS_efCut_, HMWSoln::IMS_egCut_, HMWSoln::IMS_gamma_k_min_, HMWSoln::IMS_gamma_o_min_, HMWSoln::IMS_slopefCut_, HMWSoln::IMS_slopegCut_, and HMWSoln::IMS_X_o_cutoff_.

Referenced by HMWSoln::initThermoXML().

void calcMCCutoffParams_ ( ) [private]

Calculate molality cut-off parameters.

Definition at line 1719 of file HMWSoln_input.cpp.

References HMWSoln::MC_apCut_, HMWSoln::MC_bpCut_, HMWSoln::MC_cpCut_, HMWSoln::MC_dpCut_, HMWSoln::MC_epCut_, HMWSoln::MC_slopepCut_, HMWSoln::MC_X_o_cutoff_, and HMWSoln::MC_X_o_min_.

Referenced by HMWSoln::initThermoXML().

void calcMolalities ( ) const [inherited]

Calculates the molality of all species and stores the result internally.

We calculate the vector of molalities of the species in the phase and store the result internally:

$m_i = \frac{X_i}{1000 * M_o * X_{o,p}}$

where

is the molecular weight of the solvent
is the mole fraction of the solvent
is the mole fraction of the solute.
$X_{o,p} = max (X_{o}^{min}, X_o)$
$X_{o}^{min}$ = minimum mole fraction of solvent allowed in the denominator.

Definition at line 219 of file MolalityVPSSTP.cpp.

References DATA_PTR, State::getMoleFractions(), MolalityVPSSTP::m_indexSolvent, Phase::m_kk, MolalityVPSSTP::m_Mnaught, MolalityVPSSTP::m_molalities, and MolalityVPSSTP::m_xmolSolventMIN.

Referenced by DebyeHuckel::_lnactivityWaterHelgesonFixedForm(), IdealMolalSoln::getActivities(), IdealMolalSoln::getChemPotentials(), MolalityVPSSTP::getMolalities(), IdealMolalSoln::getPartialMolarEntropies(), DebyeHuckel::s_update_lnMolalityActCoeff(), IdealMolalSoln::s_updateIMS_lnMolalityActCoeff(), HMWSoln::s_updateIMS_lnMolalityActCoeff(), MolalityVPSSTP::setMolalities(), and MolalityVPSSTP::setMolalitiesByName().

void calcMolalitiesCropped ( ) const [private]

Calculate the cropped molalities.

This is an internal routine that calculates values of m_molalitiesCropped from m_molalities

Definition at line 1877 of file HMWSoln.cpp.

doublereal charge ( int k ) const [inherited]

Electrical charge of one species k molecule, divided by the magnitude of the electron charge ( $e = 1.602 \times 10^{-19}$ Coulombs). Dimensionless.

Parameters:

k

species index

Definition at line 266 of file Constituents.cpp.

References Constituents::m_speciesCharge.

doublereal chargeDensity ( ) const [inherited]

Charge density [C/m^3].

Definition at line 334 of file Phase.cpp.

References Constituents::charge(), Phase::moleFraction(), and Constituents::nSpecies().

bool chargeNeutralityNecessary ( ) const [inline, inherited]

Returns the chargeNeutralityNecessity boolean.

Some phases must have zero net charge in order for their thermodynamics functions to be valid. If this is so, then the value returned from this function is true. If this is not the case, then this is false. Now, ideal gases have this parameter set to false, while solution with molality-based activity coefficients have this parameter set to true.

Definition at line 2066 of file ThermoPhase.h.

References ThermoPhase::m_chargeNeutralityNecessary.

void clear ( ) [inherited]

Remove all elements and species.

doublereal concentration ( const int k ) const [inherited]

Concentration of species k.

If k is outside the valid range, an exception will be thrown.

Parameters:

k

Index of species

Definition at line 134 of file State.cpp.

References State::m_dens, State::m_kk, State::m_rmolwts, and State::m_y.

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

Initialization of a HMWSoln 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 1060 of file HMWSoln_input.cpp.

References XML_Node::build(), HMWSoln::constructPhaseXML(), XML_Node::copy(), Cantera::findInputFile(), Cantera::findXMLPhase(), and Phase::xml().

Referenced by HMWSoln::HMWSoln().

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

Import and initialize a HMWSoln 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 1117 of file HMWSoln_input.cpp.

References Cantera::atofCheck(), XML_Node::attrib(), XML_Node::child(), ctml::getStringArray(), XML_Node::hasChild(), XML_Node::id(), Cantera::importPhase(), Cantera::lowercase(), HMWSoln::m_formGC, HMWSoln::m_formPitzer, HMWSoln::m_formPitzerTemp, HMWSoln::m_TempPitzerRef, PITZERFORM_BASE, and Constituents::size().

Referenced by HMWSoln::constructPhaseFile().

void counterIJ_setup ( void ) const [private]

Set up a counter variable for keeping track of symmetric binary interactactions amongst the solute species.

The purpose of this is to squeeze the ij parameters into a compressed single counter.

n = m_kk*i + j m_Counter[n] = counter

Definition at line 2049 of file HMWSoln.cpp.

References HMWSoln::m_CounterIJ.

Referenced by HMWSoln::initLengths(), HMWSoln::s_updatePitzer_d2lnMolalityActCoeff_dT2(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dP(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dT(), and HMWSoln::s_updatePitzer_lnMolalityActCoeff().

doublereal cp_mass ( ) const [inline, inherited]

Specific heat at constant pressure.

Units: J/kg/K.

Definition at line 1510 of file ThermoPhase.h.

References ThermoPhase::cp_mole(), and State::meanMolecularWeight().

Referenced by ThermoPhase::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), SingleSpeciesTP::setState_HP(), ThermoPhase::setState_HPorUV(), SingleSpeciesTP::setState_SP(), and ThermoPhase::setState_SPorSV().

doublereal cp_mole ( ) const [virtual]

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

Reimplemented from ThermoPhase.

Definition at line 726 of file HMWSoln.cpp.

virtual doublereal critDensity ( ) const [inline, virtual]

Critical density (kg/m3).

Reimplemented from ThermoPhase.

Definition at line 2006 of file HMWSoln.h.

References HMWSoln::err().

virtual doublereal critPressure ( ) const [inline, virtual]

Critical pressure (Pa).

Reimplemented from ThermoPhase.

Definition at line 2001 of file HMWSoln.h.

References HMWSoln::err().

virtual doublereal critTemperature ( ) const [inline, virtual]

Critical temperature (K).

Reimplemented from ThermoPhase.

Definition at line 1996 of file HMWSoln.h.

References HMWSoln::err().

doublereal cv_mass ( ) const [inline, inherited]

Specific heat at constant volume.

Units: J/kg/K.

Definition at line 1517 of file ThermoPhase.h.

References ThermoPhase::cv_mole(), and State::meanMolecularWeight().

Referenced by ThermoPhase::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::setState_HPorUV(), ThermoPhase::setState_SPorSV(), SingleSpeciesTP::setState_SV(), and SingleSpeciesTP::setState_UV().

doublereal cv_mole ( ) const [virtual]

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

Reimplemented from ThermoPhase.

Definition at line 733 of file HMWSoln.cpp.

References DATA_PTR, HMWSoln::getPartialMolarCp(), HMWSoln::m_tmpV, and State::mean_X().

double d2A_DebyedT2_TP	(	double	temperature = `-1.0`,
		double	pressure = `-1.0`
	)			const `[virtual]`

Value of the 2nd derivative of the Debye Huckel constant with respect to temperature as a function of temperature and pressure.

A_Debye = (F e B_Debye) / (8 Pi epsilon R T)

Units = sqrt(kg/gmol)

Parameters:

	temperature	Temperature of the derivative calculation or -1 to indicate the current temperature
	pressure	Pressure of the derivative calcualtion or -1 to indicate the current pressure

Definition at line 1590 of file HMWSoln.cpp.

References WaterProps::ADebye(), HMWSoln::m_form_A_Debye, HMWSoln::m_waterProps, HMWSoln::pressure(), and State::temperature().

Referenced by HMWSoln::ADebye_J(), and HMWSoln::s_updatePitzer_d2lnMolalityActCoeff_dT2().

double dA_DebyedP_TP	(	double	temperature = `-1.0`,
		double	pressure = `-1.0`
	)			const `[virtual]`

Value of the derivative of the Debye Huckel constant with respect to pressure, as a function of temperature and pressure.

A_Debye = (F e B_Debye) / (8 Pi epsilon R T)

Units = sqrt(kg/gmol)

Parameters:

	temperature	Temperature of the derivative calculation or -1 to indicate the current temperature
	pressure	Pressure of the derivative calcualtion or -1 to indicate the current pressure

Definition at line 1483 of file HMWSoln.cpp.

References WaterProps::ADebye(), HMWSoln::m_form_A_Debye, HMWSoln::m_waterProps, HMWSoln::pressure(), and State::temperature().

Referenced by HMWSoln::ADebye_V(), HMWSoln::debugPrinting(), and HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dP().

double dA_DebyedT_TP	(	double	temperature = `-1.0`,
		double	pressure = `-1.0`
	)			const `[virtual]`

Value of the derivative of the Debye Huckel constant with respect to temperature as a function of temperature and pressure.

A_Debye = (F e B_Debye) / (8 Pi epsilon R T)

Units = sqrt(kg/gmol)

Parameters:

	temperature	Temperature of the derivative calculation or -1 to indicate the current temperature
	pressure	Pressure of the derivative calcualtion or -1 to indicate the current pressure

Definition at line 1448 of file HMWSoln.cpp.

References WaterProps::ADebye(), HMWSoln::m_form_A_Debye, HMWSoln::m_waterProps, HMWSoln::pressure(), and State::temperature().

Referenced by HMWSoln::ADebye_L(), and HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dT().

int debugPrinting ( )

Return int specifying the amount of debug printing.

This will return 0 if DEBUG_MODE is not turned on

Definition at line 6491 of file HMWSoln.cpp.

References HMWSoln::dA_DebyedP_TP(), and HMWSoln::m_IionicMolality.

double density ( ) const [virtual]

Returns the current value of the density.

Returns:: value of the density. Units: kg/m^3

Reimplemented from State.

Definition at line 808 of file HMWSoln.cpp.

Referenced by HMWSoln::setDensity().

ThermoPhase * duplMyselfAsThermoPhase ( ) const [virtual]

Duplicator from the ThermoPhase parent class.

Given a pointer to a ThermoPhase object, this function will duplicate the ThermoPhase object and all underlying structures. This is basically a wrapper around the copy constructor.

Returns:: returns a pointer to a ThermoPhase

Reimplemented from MolalityVPSSTP.

Definition at line 592 of file HMWSoln.cpp.

References HMWSoln::HMWSoln().

doublereal electricPotential ( ) const [inline, inherited]

Returns the electric potential of this phase (V).

Units are Volts (which are Joules/coulomb)

Reimplemented in IdealMolalSoln.

Definition at line 1003 of file ThermoPhase.h.

References ThermoPhase::m_phi.

Referenced by ThermoPhase::getElectrochemPotentials(), MolalityVPSSTP::getElectrochemPotentials(), ThermoPhase::report(), PureFluidPhase::report(), and MolalityVPSSTP::report().

int elementIndex ( std::string name ) const [inherited]

Index of element named 'name'.

The index is an integer assigned to each element in the order it was added, beginning with 0 for the first element.

Parameters:

name

name of the element

If 'name' is not the name of an element in the set, then the value -1 is returned.

Definition at line 197 of file Constituents.cpp.

References Elements::elementIndex(), and Constituents::m_Elements.

Referenced by MultiPhase::init(), WaterSSTP::initThermoXML(), and PDSS_HKFT::LookupGe().

string elementName ( int m ) const [inherited]

Name of the element with index m.

This is a passthrough routine to the Element object.

Parameters:

m

Element index.

Exceptions:

If

m < 0 or m >= nElements(), the exception, ElementRangeError, is thrown.

Definition at line 209 of file Constituents.cpp.

References Elements::elementName(), and Constituents::m_Elements.

Referenced by MultiPhase::addPhase(), PDSS_HKFT::convertDGFormation(), and MolalityVPSSTP::findCLMIndex().

const vector< string > & elementNames ( ) const [inherited]

Return a read-only reference to the vector of element names.

Definition at line 229 of file Constituents.cpp.

References Elements::elementNames(), and Constituents::m_Elements.

bool elementsFrozen ( ) [inherited]

True if freezeElements has been called.

Definition at line 183 of file Constituents.cpp.

References Elements::elementsFrozen(), and Constituents::m_Elements.

doublereal enthalpy_mass ( ) const [inline, inherited]

Specific enthalpy.

Units: J/kg.

Definition at line 1482 of file ThermoPhase.h.

References ThermoPhase::enthalpy_mole(), and State::meanMolecularWeight().

Referenced by ThermoPhase::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), SingleSpeciesTP::setState_HP(), ThermoPhase::setState_HPorUV(), and ThermoPhase::setState_SPorSV().

doublereal enthalpy_mole ( ) const [virtual]

Molar enthalpy. Units: J/kmol.

Molar enthalpy of the solution. Units: J/kmol. (HKM -> Bump up to Parent object)

Reimplemented from ThermoPhase.

Definition at line 627 of file HMWSoln.cpp.

Referenced by HMWSoln::intEnergy_mole().

doublereal entropy_mass ( ) const [inline, inherited]

Specific entropy.

Units: J/kg/K.

Definition at line 1496 of file ThermoPhase.h.

References ThermoPhase::entropy_mole(), and State::meanMolecularWeight().

Referenced by ThermoPhase::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), SingleSpeciesTP::setState_SP(), ThermoPhase::setState_SPorSV(), and SingleSpeciesTP::setState_SV().

doublereal entropy_mole ( ) const [virtual]

Molar entropy. Units: J/kmol/K.

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

$\hat s(T, P, X_k) = \sum_k X_k \hat s^0_k(T) - \hat R \sum_k X_k log(X_k)$

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

See also:: SpeciesThermo

(HKM -> Bump up to Parent object)

Reimplemented from ThermoPhase.

Definition at line 710 of file HMWSoln.cpp.

doublereal entropyElement298 ( int m ) const [inherited]

Entropy of the element in its standard state at 298 K and 1 bar.

Parameters:

m

Element index

Definition at line 100 of file Constituents.cpp.

References Elements::entropyElement298(), and Constituents::m_Elements.

Referenced by PDSS_HKFT::LookupGe().

int eosType ( ) const [virtual]

Equation of state type flag.

The base class returns zero. Subclasses should define this to return a unique non-zero value. Constants defined for this purpose are listed in mix_defs.h.

Reimplemented from MolalityVPSSTP.

Definition at line 603 of file HMWSoln.cpp.

References HMWSoln::m_formGC.

doublereal err ( std::string msg ) const [private]

Local error routine.

Bail out of functions with an error exit if they are not implemented.

Parameters:

msg

print out a message and error exit

Reimplemented from MolalityVPSSTP.

Definition at line 1633 of file HMWSoln.cpp.

Referenced by HMWSoln::critDensity(), HMWSoln::critPressure(), HMWSoln::critTemperature(), HMWSoln::satTemperature(), HMWSoln::setState_Psat(), HMWSoln::setState_Tsat(), HMWSoln::setToEquilState(), and HMWSoln::vaporFraction().

int formPitzer ( ) const [inline]

formPitzer():

Returns the form of the Pitzer parameterization used

Definition at line 2298 of file HMWSoln.h.

References HMWSoln::m_formPitzer.

void freezeElements ( ) [inherited]

Prohibit addition of more elements, and prepare to add species.

Definition at line 176 of file Constituents.cpp.

References Elements::freezeElements(), and Constituents::m_Elements.

void freezeSpecies ( ) [virtual, inherited]

Finished adding species, prepare to use them for calculation of mixture properties.

Reimplemented from Constituents.

Definition at line 348 of file Phase.cpp.

References State::init(), Phase::m_data, Phase::m_kk, Constituents::molecularWeights(), and Constituents::nSpecies().

void getActivities ( doublereal * ac ) const [virtual]

Get the array of non-dimensional activities at the current solution temperature, pressure, and solution concentration.

We resolve this function at this level by calling on the activityConcentration function. However, derived classes may want to override this default implementation.

(note solvent is on molar scale).

Parameters:

ac

Output vector of activities. Length: m_kk.

Reimplemented from MolalityVPSSTP.

Definition at line 1004 of file HMWSoln.cpp.

References MolalityVPSSTP::m_indexSolvent, HMWSoln::m_lnActCoeffMolal_Scaled, MolalityVPSSTP::m_molalities, Phase::moleFraction(), HMWSoln::s_update_lnMolalityActCoeff(), and VPStandardStateTP::updateStandardStateThermo().

Referenced by HMWSoln::getActivityConcentrations().

void getActivityCoefficients ( doublereal * ac ) const [virtual, inherited]

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

These are mole-fraction based activity coefficients. In this object, their calculation is based on translating the values of the molality-based activity coefficients. See Denbigh p. 278 for a thorough discussion.

The molar-based activity coefficients $\gamma_k$ may be calculated from the molality-based activity coefficients, $\gamma_k^\triangle$ by the following formula.

$\gamma_k = \frac{\gamma_k^\triangle}{X_o}$

For purposes of establishing a convention, the molar activity coefficient of the solvent is set equal to the molality-based activity coefficient of the solvent:

$\gamma_o = \gamma_o^\triangle$

Derived classes don't need to overload this function. This function is handled at this level.

Parameters:

ac

Output vector containing the mole-fraction based activity coefficients. length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 465 of file MolalityVPSSTP.cpp.

References AssertThrow, MolalityVPSSTP::getMolalityActivityCoefficients(), MolalityVPSSTP::m_indexSolvent, Phase::m_kk, MolalityVPSSTP::m_xmolSolventMIN, and Phase::moleFraction().

void getActivityConcentrations ( doublereal * c ) const [virtual]

This method returns an array of generalized activity concentrations.

The generalized activity concentrations, $ C_k^a$ , are defined such that $ a_k = C^a_k / C^0_k, $ where $ C^0_k $ is a standard concentration defined below. These generalized concentrations are used by kinetics manager classes to compute the forward and reverse rates of elementary reactions.

The generalized activity concentration of a solute species has the following form

$C_j^a = C^o_o \frac{\gamma_j^\triangle n_j}{n_o}$

The generalized activity concentration of the solvent has the same units, but its a simpler form

$C_o^a = C^o_o a_o$

Parameters:

c

Array of generalized concentrations. The units are kmol m-3 for both the solvent and the solute species

Reimplemented from MolalityVPSSTP.

Definition at line 912 of file HMWSoln.cpp.

References HMWSoln::getActivities(), and HMWSoln::standardConcentration().

void getAtoms	(	int	k,
		double *	atomArray
	)			const `[inherited]`

Get a vector containing the atomic composition of species k.

Parameters:

	k	species index
	atomArray	vector containing the atomic number in the species. Length: m_mm

Definition at line 480 of file Constituents.cpp.

References Constituents::m_Elements, Constituents::m_speciesComp, and Elements::nElements().

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.

$\mu_k = \mu^{\triangle}_k(T,P) + R T ln(\gamma_k^{\triangle} m_k)$

Parameters:

mu

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

Reimplemented from ThermoPhase.

Definition at line 1068 of file HMWSoln.cpp.

References Cantera::GasConstant, VPStandardStateTP::getStandardChemPotentials(), MolalityVPSSTP::m_indexSolvent, HMWSoln::m_lnActCoeffMolal_Scaled, MolalityVPSSTP::m_molalities, MAX, Phase::moleFraction(), HMWSoln::s_update_lnMolalityActCoeff(), and State::temperature().

void getChemPotentials_RT ( doublereal * mu ) const [virtual, inherited]

Get the array of non-dimensional species chemical potentials These are partial molar Gibbs free energies.

$\mu_k / \hat R T$ . Units: unitless

We close the loop on this function, here, calling getChemPotentials() and then dividing by RT. No need for child classes to handle.

Parameters:

mu

Output vector of non-dimensional species chemical potentials Length: m_kk.

Reimplemented from ThermoPhase.

Reimplemented in IdealSolnGasVPSS.

Definition at line 198 of file VPStandardStateTP.cpp.

References ThermoPhase::_RT(), ThermoPhase::getChemPotentials(), and Phase::m_kk.

void getConcentrations ( doublereal *const c ) const [inherited]

Get the species concentrations (kmol/m^3).

Parameters:

c

On return, c contains the concentrations for all species. Array c must have a length greater than or equal to the number of species.

Definition at line 219 of file State.cpp.

References State::m_dens, State::m_ym, and Cantera::scale().

Referenced by ConstDensityThermo::getActivityCoefficients(), SurfPhase::getActivityConcentrations(), IdealSolnGasVPSS::getActivityConcentrations(), IdealGasPhase::getActivityConcentrations(), and SurfPhase::getCoverages().

void getCp_R ( doublereal * cpr ) const [virtual, inherited]

Get the nondimensional Heat Capacities at constant pressure for the standard state of the species at the current T and P.

This is redefined here to call the internal function, _updateStandardStateThermo(), which calculates all standard state properties at the same time.

Parameters:

cpr

Output vector containing the the nondimensional Heat Capacities at constant pressure for the standard state of the species. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 261 of file VPStandardStateTP.cpp.

References VPSSMgr::getCp_R(), VPStandardStateTP::m_VPSS_ptr, and VPStandardStateTP::updateStandardStateThermo().

Referenced by IdealSolnGasVPSS::getPartialMolarCp(), IdealMolalSoln::getPartialMolarCp(), HMWSoln::getPartialMolarCp(), and DebyeHuckel::getPartialMolarCp().

void getCp_R_ref ( doublereal * cprt ) const [virtual, inherited]

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

Parameters:

cprt

Output vector contains the nondimensional heat capacities of the species in their reference states length: m_kk, units: dimensionless.

Reimplemented from ThermoPhase.

Definition at line 330 of file VPStandardStateTP.cpp.

References VPSSMgr::getCp_R_ref(), VPStandardStateTP::m_VPSS_ptr, and VPStandardStateTP::updateStandardStateThermo().

virtual void getdlnActCoeffdlnC ( doublereal * dlnActCoeffdlnC ) const [inline, virtual, inherited]

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

This function is a virtual method. 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 (i.e. mole fraction, molality, etc.) that represents the standard state. 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:

dlnActCoeffdlnC

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

Reimplemented from ThermoPhase.

Definition at line 141 of file VPStandardStateTP.h.

References VPStandardStateTP::err().

void getElectrochemPotentials ( doublereal * mu ) const [inherited]

Get the species electrochemical potentials.

These are partial molar quantities. This method adds a term $Fz_k \phi_k$ to the to each chemical potential.

Units: J/kmol

Parameters:

mu

output vector containing the species electrochemical potentials. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 530 of file MolalityVPSSTP.cpp.

References Constituents::charge(), ThermoPhase::electricPotential(), ThermoPhase::getChemPotentials(), and Phase::m_kk.

bool getElementPotentials ( doublereal * lambda ) const [inherited]

Returns the element potentials storred in the ThermoPhase object.

Returns the storred element potentials. The element potentials are retrieved from their storred dimensionless forms by multiplying by RT.

Parameters:

lambda

Output vector containing the element potentials. Length = nElements. Units are Joules/kmol.

Returns:: bool indicating whether thare are any valid storred element potentials. The calling routine should check this bool. In the case that there aren't any, lambda is not touched.

Definition at line 1015 of file ThermoPhase.cpp.

References Cantera::GasConstant, ThermoPhase::m_hasElementPotentials, ThermoPhase::m_lambdaRRT, Constituents::nElements(), and State::temperature().

void getEnthalpy_RT ( doublereal * hrt ) const [inline, virtual, inherited]

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

Parameters:

hrt

Output vector of standard state enthalpies. length = m_kk. units are unitless.

Reimplemented from ThermoPhase.

Definition at line 218 of file VPStandardStateTP.cpp.

References VPSSMgr::getEnthalpy_RT(), VPStandardStateTP::m_VPSS_ptr, and VPStandardStateTP::updateStandardStateThermo().

Referenced by IdealSolnGasVPSS::getPartialMolarEnthalpies(), IdealMolalSoln::getPartialMolarEnthalpies(), HMWSoln::getPartialMolarEnthalpies(), and DebyeHuckel::getPartialMolarEnthalpies().

void getEnthalpy_RT_ref ( doublereal * hrt ) const [virtual, inherited]

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

There are also temporary variables for holding the species reference-state values of Cp, H, S, and V at the last temperature and reference pressure called. These functions are not recalculated if a new call is made using the previous temperature. All calculations are done within the routine _updateRefStateThermo().

Parameters:

hrt

Output vector contains the nondimensional enthalpies of the reference state of the species length = m_kk, units = dimensionless.

Reimplemented from ThermoPhase.

Definition at line 280 of file VPStandardStateTP.cpp.

References VPSSMgr::getEnthalpy_RT_ref(), VPStandardStateTP::m_VPSS_ptr, and VPStandardStateTP::updateStandardStateThermo().

void getEntropy_R ( doublereal * sr ) const [virtual, inherited]

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

Parameters:

sr

Output vector of nondimensional standard state entropies. length = m_kk.

Reimplemented from ThermoPhase.

Definition at line 239 of file VPStandardStateTP.cpp.

References VPSSMgr::getEntropy_R(), VPStandardStateTP::m_VPSS_ptr, and VPStandardStateTP::updateStandardStateThermo().

Referenced by IdealSolnGasVPSS::getPartialMolarEntropies(), IdealMolalSoln::getPartialMolarEntropies(), HMWSoln::getPartialMolarEntropies(), and DebyeHuckel::getPartialMolarEntropies().

void getEntropy_R_ref ( doublereal * er ) const [virtual, inherited]

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

Parameters:

er

Output vector contain the nondimensional entropies of the species in their reference states length: m_kk, units: dimensionless.

Reimplemented from ThermoPhase.

Definition at line 319 of file VPStandardStateTP.cpp.

References VPSSMgr::getEntropy_R_ref(), VPStandardStateTP::m_VPSS_ptr, and VPStandardStateTP::updateStandardStateThermo().

void getGibbs_ref ( doublereal * g ) const [virtual, inherited]

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. units = J/kmol

Parameters:

g

Output vector contain the Gibbs free energies of the reference state of the species length = m_kk, units = J/kmol.

Reimplemented from ThermoPhase.

Definition at line 304 of file VPStandardStateTP.cpp.

References VPSSMgr::getGibbs_ref(), VPStandardStateTP::m_VPSS_ptr, and VPStandardStateTP::updateStandardStateThermo().

void getGibbs_RT ( doublereal * grt ) const [inline, virtual, inherited]

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

Parameters:

grt

Output vector of nondimensional standard state Gibbs free energies. length = m_kk.

Reimplemented from ThermoPhase.

Definition at line 245 of file VPStandardStateTP.cpp.

References VPSSMgr::getGibbs_RT(), VPStandardStateTP::m_VPSS_ptr, and VPStandardStateTP::updateStandardStateThermo().

Referenced by VPStandardStateTP::getStandardChemPotentials().

void getGibbs_RT_ref ( doublereal * grt ) const [virtual, inherited]

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

Parameters:

grt

Output vector contains the nondimensional Gibbs free energies of the reference state of the species length = m_kk, units = dimensionless.

Reimplemented from ThermoPhase.

Definition at line 290 of file VPStandardStateTP.cpp.

References VPSSMgr::getGibbs_RT_ref(), VPStandardStateTP::m_VPSS_ptr, and VPStandardStateTP::updateStandardStateThermo().

void getIntEnergy_RT ( doublereal * urt ) const [virtual, inherited]

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

$u^{ss}_k(T,P) = h^{ss}_k(T) - P * V^{ss}_k$

Parameters:

urt

Output vector of nondimensional standard state internal energies. length = m_kk.

Reimplemented from ThermoPhase.

Definition at line 256 of file VPStandardStateTP.cpp.

References VPSSMgr::getIntEnergy_RT(), VPStandardStateTP::m_VPSS_ptr, and VPStandardStateTP::updateStandardStateThermo().

Referenced by IdealSolnGasVPSS::getPartialMolarIntEnergies().

virtual void getIntEnergy_RT_ref ( doublereal * urt ) const [inline, virtual, inherited]

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

Parameters:

urt

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

Reimplemented in IdealGasPhase, IdealSolidSolnPhase, MetalSHEelectrons, MineralEQ3, and StoichSubstanceSSTP.

Definition at line 1424 of file ThermoPhase.h.

References ThermoPhase::err().

void getMassFractions ( doublereal *const y ) const [inherited]

Get the species mass fractions.

Parameters:

	y	On return, y contains the mass fractions. Array y must have a length greater than or equal to the number of species.
	y	Output vector of mass fractions. Length is m_kk.

Definition at line 235 of file State.cpp.

References State::m_y.

Referenced by ThermoPhase::report(), PureFluidPhase::report(), and Phase::saveState().

void getMolalities ( doublereal *const molal ) const [inherited]

This function will return the molalities of the species.

We calculate the vector of molalities of the species in the phase

$m_i = \frac{X_i}{1000 * M_o * X_{o,p}}$

where

is the molecular weight of the solvent
is the mole fraction of the solvent
is the mole fraction of the solute.
$X_{o,p} = \max (X_{o}^{min}, X_o)$
$X_{o}^{min}$ = minimum mole fraction of solvent allowed in the denominator.

Parameters:

molal

Output vector of molalities. Length: m_kk.

Definition at line 246 of file MolalityVPSSTP.cpp.

References MolalityVPSSTP::calcMolalities(), Phase::m_kk, and MolalityVPSSTP::m_molalities.

Referenced by MolalityVPSSTP::report(), and vcs_MultiPhaseEquil::reportCSV().

void getMolalityActivityCoefficients ( doublereal * acMolality ) const [virtual, inherited]

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

See Denbigh p. 278 for a thorough discussion. This class must be overwritten in classes which derive from MolalityVPSSTP. This function takes over from the molar-based activity coefficient calculation, getActivityCoefficients(), in derived classes.

These molality based activity coefficients are scaled according to the current pH scale. See the Eq3/6 manual for details.

Activity coefficients for species k may be altered between scales s1 to s2 using the following formula

$ln(\gamma_k^{s2}) = ln(\gamma_k^{s1}) + \frac{z_k}{z_j} \left( ln(\gamma_j^{s2}) - ln(\gamma_j^{s1}) \right)$

where j is any one species. For the NBS scale, j is equal to the Cl- species and

$ln(\gamma_{Cl-}^{s2}) = \frac{-A_{\phi} \sqrt{I}}{1.0 + 1.5 \sqrt{I}}$

Parameters:

acMolality

Output vector containing the molality based activity coefficients. length: m_kk.

Reimplemented in DebyeHuckel, and IdealMolalSoln.

Definition at line 491 of file MolalityVPSSTP.cpp.

References MolalityVPSSTP::applyphScale(), and MolalityVPSSTP::getUnscaledMolalityActivityCoefficients().

Referenced by MolalityVPSSTP::getActivityCoefficients(), and MolalityVPSSTP::report().

void getMolecularWeights ( doublereal * weights ) const [inherited]

Copy the vector of molecular weights into array weights.

Parameters:

weights

Output array of molecular weights (kg/kmol)

Definition at line 289 of file Phase.cpp.

References Phase::molecularWeights().

void getMolecularWeights	(	int	iwt,
		doublereal *	weights
	)			const `[inherited]`

Copy the vector of molecular weights into array weights.

Parameters:

	iwt	Unused.
	weights	Output array of molecular weights (kg/kmol)

Deprecated:

Definition at line 281 of file Phase.cpp.

References Phase::molecularWeights().

void getMolecularWeights ( vector_fp & weights ) const [inherited]

Copy the vector of molecular weights into vector weights.

Parameters:

weights

Output vector of molecular weights (kg/kmol)

Definition at line 271 of file Phase.cpp.

References Phase::molecularWeights().

void getMoleFractions ( doublereal *const x ) const [inherited]

Get the species mole fraction vector.

Parameters:

x

On return, x contains the mole fractions. Must have a length greater than or equal to the number of species.

Definition at line 231 of file State.cpp.

References State::m_mmw, State::m_ym, and Cantera::scale().

Referenced by IdealMolalSoln::calcDensity(), DebyeHuckel::calcDensity(), MolalityVPSSTP::calcMolalities(), IdealMolalSoln::enthalpy_mole(), LatticePhase::getActivityCoefficients(), HMWSoln::relative_enthalpy(), ThermoPhase::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), MolalityVPSSTP::setMolalitiesByName(), MultiPhase::setMoles(), ThermoPhase::setReferenceComposition(), and MultiPhase::uploadMoleFractionsFromPhases().

void getMoleFractionsByName ( compositionMap & x ) const [inherited]

Get the mole fractions by name.

Parameters:

x

Output composition map containing the species mole fractions.

Definition at line 306 of file Phase.cpp.

References Phase::moleFraction(), Constituents::nSpecies(), and Constituents::speciesName().

void getParameters	(	int &	n,
		doublereal *const	c
	)			const `[virtual]`

Get the equation of state parameters in a vector.

For internal use only.

The number and meaning of these depends on the subclass.

Parameters:

	n	number of parameters
	c	array of n coefficients

Reimplemented from ThermoPhase.

Definition at line 1340 of file HMWSoln.cpp.

void getPartialMolarCp ( doublereal * cpbar ) const [virtual]

Return an array of partial molar heat capacities for the species in the mixture.

Units: J/kmol/K

The following formulas are implemented within the code.

$\bar C_{p,k}(T,P) = C^{\triangle}_{p,k}(T,P) - 2 R T \frac{d \ln( \gamma^{\triangle}_k)}{dT} - R T^2 \frac{d^2 \ln(\gamma^{\triangle}_k) }{{dT}^2}$

$\bar C_{p,o}(T,P) = C^o_{p,o}(T,P) - 2 R T \frac{d \ln(a_o)}{dT} - R T^2 \frac{d^2 \ln(a_o)}{{dT}^2}$

Parameters:

cpbar

Output vector of species partial molar heat capacities at constant pressure. Length = m_kk. units are J/kmol/K.

Reimplemented from ThermoPhase.

Definition at line 1272 of file HMWSoln.cpp.

References Cantera::GasConstant, VPStandardStateTP::getCp_R(), HMWSoln::m_d2lnActCoeffMolaldT2_Scaled, HMWSoln::m_dlnActCoeffMolaldT_Scaled, HMWSoln::s_update_d2lnMolalityActCoeff_dT2(), HMWSoln::s_update_dlnMolalityActCoeff_dT(), HMWSoln::s_update_lnMolalityActCoeff(), and State::temperature().

Referenced by HMWSoln::cv_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 coefficent wrt temperature

$\bar h_k(T,P) = h^{\triangle}_k(T,P) - R T^2 \frac{d \ln(\gamma_k^\triangle)}{dT}$

The solvent partial molar enthalpy is equal to

$\bar h_o(T,P) = h^{o}_o(T,P) - R T^2 \frac{d \ln(a_o)}{dT} = h^{o}_o(T,P) + R T^2 (\sum_{k \neq o} m_k) \tilde{M_o} (\frac{d \phi}{dT})$

Parameters:

hbar

Output vector of species partial molar enthalpies. Length: m_kk. units are J/kmol.

Reimplemented from ThermoPhase.

Definition at line 1119 of file HMWSoln.cpp.

References Cantera::GasConstant, VPStandardStateTP::getEnthalpy_RT(), HMWSoln::m_dlnActCoeffMolaldT_Scaled, HMWSoln::s_update_dlnMolalityActCoeff_dT(), HMWSoln::s_update_lnMolalityActCoeff(), and State::temperature().

Referenced by HMWSoln::relative_enthalpy().

void getPartialMolarEntropies ( doublereal * sbar ) const [virtual]

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

Units: J/kmol/K.

Maxwell's equations provide an answer for how calculate this (p.215 Smith and Van Ness)

d(chemPot_i)/dT = -sbar_i

For this phase, the partial molar entropies are equal to the SS species entropies plus the ideal solution contribution plus complicated functions of the temperature derivative of the activity coefficents.

$\bar s_k(T,P) = s^{\triangle}_k(T,P) - R \ln( \gamma^{\triangle}_k \frac{m_k}{m^{\triangle}})) - R T \frac{d \ln(\gamma^{\triangle}_k) }{dT}$

$\bar s_o(T,P) = s^o_o(T,P) - R \ln(a_o) - R T \frac{d \ln(a_o)}{dT}$

Parameters:

sbar

Output vector of species partial molar entropies. Length = m_kk. units are J/kmol/K.

Reimplemented from ThermoPhase.

Definition at line 1174 of file HMWSoln.cpp.

References Cantera::fmaxx(), Cantera::GasConstant, VPStandardStateTP::getEntropy_R(), HMWSoln::m_dlnActCoeffMolaldT_Scaled, MolalityVPSSTP::m_indexSolvent, HMWSoln::m_lnActCoeffMolal_Scaled, MolalityVPSSTP::m_molalities, Phase::moleFraction(), HMWSoln::s_update_dlnMolalityActCoeff_dT(), HMWSoln::s_update_lnMolalityActCoeff(), Cantera::SmallNumber, and State::temperature().

Referenced by HMWSoln::gibbs_mole().

virtual void getPartialMolarIntEnergies ( doublereal * ubar ) const [inline, virtual, inherited]

Return an array of partial molar internal energies for the species in the mixture.

Units: J/kmol.

Parameters:

ubar

Output vector of speciar partial molar internal energies. Length = m_kk. units are J/kmol.

Reimplemented in IdealGasPhase, IdealSolnGasVPSS, and SingleSpeciesTP.

Definition at line 1244 of file ThermoPhase.h.

References ThermoPhase::err().

void getPartialMolarVolumes ( doublereal * vbar ) const [virtual]

Return an array of partial molar volumes for the species in the mixture.

Units: m^3/kmol.

For this solution, the partial molar volumes are functions of the pressure derivatives of the activity coefficients.

$\bar V_k(T,P) = V^{\triangle}_k(T,P) + R T \frac{d \ln(\gamma^{\triangle}_k) }{dP}$

$\bar V_o(T,P) = V^o_o(T,P) + R T \frac{d \ln(a_o)}{dP}$

Parameters:

vbar

Output vector of speciar partial molar volumes. Length = m_kk. units are m^3/kmol.

Reimplemented from ThermoPhase.

Definition at line 1237 of file HMWSoln.cpp.

References Cantera::GasConstant, VPStandardStateTP::getStandardVolumes(), HMWSoln::m_dlnActCoeffMolaldP_Scaled, HMWSoln::s_update_dlnMolalityActCoeff_dP(), HMWSoln::s_update_lnMolalityActCoeff(), and State::temperature().

void getPureGibbs ( doublereal * gpure ) const [inline, virtual, inherited]

Get the nondimensional Gibbs functions for the standard state of the species at the current T and P.

(Note resolved at this level)

Parameters:

gpure

Output vector of standard state Gibbs free energies. length = m_kk. units are J/kmol.

Todo:: This could be eliminated. It doesn't fit into the current naming convention.

Reimplemented from ThermoPhase.

Definition at line 251 of file VPStandardStateTP.cpp.

References VPSSMgr::getStandardChemPotentials(), VPStandardStateTP::m_VPSS_ptr, and VPStandardStateTP::updateStandardStateThermo().

void getReferenceComposition ( doublereal *const x ) const [virtual, inherited]

Gets the reference composition.

The reference mole fraction is a safe mole fraction.

Parameters:

x

Mole fraction vector containing the reference composition.

Definition at line 911 of file ThermoPhase.cpp.

References Phase::m_kk, and ThermoPhase::xMol_Ref.

void getStandardChemPotentials ( doublereal * mu ) const [virtual, inherited]

Get the array of chemical potentials at unit activity.

These are the standard state chemical potentials $\mu^0_k(T,P)$ . The values are evaluated at the current temperature and pressure.

Parameters:

mu

Output vector of standard state chemical potentials. length = m_kk. units are J / kmol.

Reimplemented from ThermoPhase.

Definition at line 209 of file VPStandardStateTP.cpp.

References ThermoPhase::_RT(), VPStandardStateTP::getGibbs_RT(), and Phase::m_kk.

Referenced by IdealSolnGasVPSS::getChemPotentials(), IdealMolalSoln::getChemPotentials(), HMWSoln::getChemPotentials(), DebyeHuckel::getChemPotentials(), and MolalityVPSSTP::report().

void getStandardVolumes ( doublereal * vol ) const [virtual, inherited]

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

units = m^3 / kmol

This is redefined here to call the internal function, _updateStandardStateThermo(), which calculates all standard state properties at the same time.

Parameters:

vol

Output vector of species volumes. length = m_kk. units = m^3 / kmol

Reimplemented from ThermoPhase.

Definition at line 266 of file VPStandardStateTP.cpp.

References VPSSMgr::getStandardVolumes(), VPStandardStateTP::m_VPSS_ptr, and VPStandardStateTP::updateStandardStateThermo().

Referenced by IdealSolnGasVPSS::getPartialMolarVolumes(), IdealMolalSoln::getPartialMolarVolumes(), HMWSoln::getPartialMolarVolumes(), DebyeHuckel::getPartialMolarVolumes(), and HMWSoln::standardConcentration().

void getStandardVolumes_ref ( doublereal * vol ) const [virtual, inherited]

Get the molar volumes of the species reference states at the current T and P_ref of the solution.

units = m^3 / kmol

Parameters:

vol

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

Reimplemented from ThermoPhase.

Definition at line 341 of file VPStandardStateTP.cpp.

References VPSSMgr::getStandardVolumes_ref(), VPStandardStateTP::m_VPSS_ptr, and VPStandardStateTP::updateStandardStateThermo().

void getUnitsStandardConc	(	double *	uA,
		int	k = `0`,
		int	sizeUA = `6`
	)			const `[virtual]`

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.

This routine is used in print out applications where the units are needed. Usually, MKS units are assumed throughout the program and in the XML input files.

The base ThermoPhase class assigns the default quantities of (kmol/m3) for all species. Inherited classes are responsible for overriding the default values if necessary.

Parameters:

	uA	Output vector containing the units uA[0] = kmol units - default = 1 uA[1] = m units - default = -nDim(), the number of spatial dimensions in the Phase class. uA[2] = kg units - default = 0; uA[3] = Pa(pressure) units - default = 0; uA[4] = Temperature units - default = 0; uA[5] = time units - default = 0
	k	species index. Defaults to 0.
	sizeUA	output int containing the size of the vector. Currently, this is equal to 6.

Reimplemented from MolalityVPSSTP.

Definition at line 986 of file HMWSoln.cpp.

References Phase::nDim().

void getUnscaledMolalityActivityCoefficients ( doublereal * acMolality ) const [virtual]

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

See Denbigh p. 278 for a thorough discussion. This class must be overwritten in classes which derive from MolalityVPSSTP. This function takes over from the molar-based activity coefficient calculation, getActivityCoefficients(), in derived classes.

Parameters:

acMolality

Output vector containing the molality based activity coefficients. length: m_kk.

Reimplemented from MolalityVPSSTP.

Definition at line 1040 of file HMWSoln.cpp.

References HMWSoln::A_Debye_TP(), HMWSoln::m_lnActCoeffMolal_Unscaled, HMWSoln::s_update_lnMolalityActCoeff(), and VPStandardStateTP::updateStandardStateThermo().

doublereal gibbs_mass ( ) const [inline, inherited]

Specific Gibbs function.

Units: J/kg.

Definition at line 1503 of file ThermoPhase.h.

References ThermoPhase::gibbs_mole(), and State::meanMolecularWeight().

Referenced by ThermoPhase::report(), PureFluidPhase::report(), and MolalityVPSSTP::report().

doublereal gibbs_mole ( ) const [virtual]

Molar Gibbs function. Units: J/kmol.

Reimplemented from ThermoPhase.

Definition at line 716 of file HMWSoln.cpp.

References DATA_PTR, HMWSoln::getPartialMolarEntropies(), HMWSoln::m_tmpV, and State::mean_X().

doublereal Hf298SS ( const int k ) const [inline, inherited]

Report the 298 K Heat of Formation of the standard state of one species (J kmol-1).

The 298K Heat of Formation is defined as the enthalpy change to create the standard state of the species from its constituent elements in their standard states at 298 K and 1 bar.

Parameters:

k

species index

Returns:: Returns the current value of the Heat of Formation at 298K and 1 bar

Definition at line 816 of file ThermoPhase.h.

References ThermoPhase::err().

std::string id ( ) const [inherited]

Return the string id for the phase.

Returns the id of the phase. The ID of the phase is set to the string name of the phase within the XML file Generally, it refers to the individual model name that denotes the species, the thermo, and the reaction rate info.

Definition at line 116 of file Phase.cpp.

References Phase::m_id.

Referenced by Kinetics::kineticsSpeciesIndex(), MultiPhase::phaseIndex(), and MultiPhase::phaseName().

int index ( ) const [inline, inherited]

For internal use only.

Index number. This method can be used to identify the location of a phase object in a list, and is used by the interface library (clib) routines for this purpose.

Reimplemented from Phase.

Definition at line 1985 of file ThermoPhase.h.

References ThermoPhase::m_index.

void init ( const array_fp & mw ) [protected, inherited]

For internal use only.

Initialize. Make a local copy of the vector of molecular weights, and resize the composition arrays to the appropriate size. The only information an instance of State has about the species is their molecular weights.

Parameters:

mw

Vector of molecular weights of the species.

Definition at line 244 of file State.cpp.

References Cantera::int2str(), State::m_kk, State::m_mmw, State::m_molwts, State::m_rmolwts, State::m_y, State::m_ym, and Cantera::Tiny.

Referenced by Phase::freezeSpecies().

void initLengths ( ) [private]

Initialize all of the species - dependent lengths in the object.

Reimplemented from MolalityVPSSTP.

Definition at line 1648 of file HMWSoln.cpp.

References HMWSoln::counterIJ_setup(), HMWSoln::CROP_speciesCropped_, HMWSoln::IMS_lnActCoeffMolal_, HMWSoln::m_Aionic, HMWSoln::m_Alpha1MX_ij, HMWSoln::m_Alpha2MX_ij, HMWSoln::m_Beta0MX_ij, HMWSoln::m_Beta0MX_ij_coeff, HMWSoln::m_Beta0MX_ij_L, HMWSoln::m_Beta0MX_ij_LL, HMWSoln::m_Beta0MX_ij_P, HMWSoln::m_Beta1MX_ij, HMWSoln::m_Beta1MX_ij_coeff, HMWSoln::m_Beta1MX_ij_L, HMWSoln::m_Beta1MX_ij_LL, HMWSoln::m_Beta1MX_ij_P, HMWSoln::m_Beta2MX_ij, HMWSoln::m_Beta2MX_ij_coeff, HMWSoln::m_Beta2MX_ij_L, HMWSoln::m_Beta2MX_ij_LL, HMWSoln::m_Beta2MX_ij_P, HMWSoln::m_BMX_IJ, HMWSoln::m_BMX_IJ_L, HMWSoln::m_BMX_IJ_LL, HMWSoln::m_BMX_IJ_P, HMWSoln::m_BphiMX_IJ, HMWSoln::m_BphiMX_IJ_L, HMWSoln::m_BphiMX_IJ_LL, HMWSoln::m_BphiMX_IJ_P, HMWSoln::m_BprimeMX_IJ, HMWSoln::m_BprimeMX_IJ_L, HMWSoln::m_BprimeMX_IJ_LL, HMWSoln::m_BprimeMX_IJ_P, HMWSoln::m_CMX_IJ, HMWSoln::m_CMX_IJ_L, HMWSoln::m_CMX_IJ_LL, HMWSoln::m_CMX_IJ_P, HMWSoln::m_CounterIJ, HMWSoln::m_CphiMX_ij, HMWSoln::m_CphiMX_ij_coeff, HMWSoln::m_CphiMX_ij_L, HMWSoln::m_CphiMX_ij_LL, HMWSoln::m_CphiMX_ij_P, HMWSoln::m_d2lnActCoeffMolaldT2_Scaled, HMWSoln::m_d2lnActCoeffMolaldT2_Unscaled, HMWSoln::m_dlnActCoeffMolaldP_Scaled, HMWSoln::m_dlnActCoeffMolaldP_Unscaled, HMWSoln::m_dlnActCoeffMolaldT_Scaled, HMWSoln::m_dlnActCoeffMolaldT_Unscaled, HMWSoln::m_electrolyteSpeciesType, HMWSoln::m_expg0_RT, HMWSoln::m_formPitzerTemp, HMWSoln::m_g2func_IJ, HMWSoln::m_gamma_tmp, HMWSoln::m_gfunc_IJ, HMWSoln::m_h2func_IJ, HMWSoln::m_hfunc_IJ, HMWSoln::m_Lambda_nj, HMWSoln::m_Lambda_nj_coeff, HMWSoln::m_Lambda_nj_L, HMWSoln::m_Lambda_nj_LL, HMWSoln::m_Lambda_nj_P, HMWSoln::m_lnActCoeffMolal_Scaled, HMWSoln::m_lnActCoeffMolal_Unscaled, HMWSoln::m_molalitiesCropped, HMWSoln::m_Mu_nnn, HMWSoln::m_Mu_nnn_coeff, HMWSoln::m_Mu_nnn_L, HMWSoln::m_Mu_nnn_LL, HMWSoln::m_Mu_nnn_P, HMWSoln::m_pe, HMWSoln::m_Phi_IJ, HMWSoln::m_Phi_IJ_L, HMWSoln::m_Phi_IJ_LL, HMWSoln::m_Phi_IJ_P, HMWSoln::m_PhiPhi_IJ, HMWSoln::m_PhiPhi_IJ_L, HMWSoln::m_PhiPhi_IJ_LL, HMWSoln::m_PhiPhi_IJ_P, HMWSoln::m_Phiprime_IJ, HMWSoln::m_pp, HMWSoln::m_Psi_ijk, HMWSoln::m_Psi_ijk_coeff, HMWSoln::m_Psi_ijk_L, HMWSoln::m_Psi_ijk_LL, HMWSoln::m_Psi_ijk_P, HMWSoln::m_speciesCharge_Stoich, Constituents::m_speciesSize, HMWSoln::m_Theta_ij, HMWSoln::m_Theta_ij_coeff, HMWSoln::m_Theta_ij_L, HMWSoln::m_Theta_ij_LL, HMWSoln::m_Theta_ij_P, HMWSoln::m_tmpV, Constituents::nSpecies(), and Array2D::resize().

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

void initThermo ( ) [virtual]

Internal initialization required after all species have been added.

For internal use only.

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.

See also:: importCTML.cpp

Reimplemented from MolalityVPSSTP.

Definition at line 1041 of file HMWSoln_input.cpp.

References HMWSoln::initLengths().

void initThermoFile	(	std::string	inputFile,
		std::string	id
	)			`[virtual, inherited]`

For internal use only.

Initialization of a ThermoPhase object using an ctml file.

This routine is a precursor to initThermoXML(XML_Node*) routine, which does most of the work. Here we read extra information about the XML description of a phase. Regular information about elements and species and their reference state thermodynamic information have already been read at this point. For example, we do not need to call this function for ideal gas equations of state.

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 encountered will be used.

Definition at line 830 of file ThermoPhase.cpp.

References XML_Node::build(), XML_Node::copy(), Cantera::findInputFile(), Cantera::findXMLPhase(), ThermoPhase::initThermoXML(), and Phase::xml().

void initThermoXML	(	XML_Node &	phaseNode,
		std::string	id
	)			`[virtual]`

Initialize the phase parameters from an XML file.

Process the XML file after species are set up.

initThermoXML() (virtual from ThermoPhase)

This gets called from importPhase(). It processes the XML file after the species are set up. This is the main routine for reading in activity coefficient parameters.

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.

This gets called from importPhase(). It processes the XML file after the species are set up. This is the main routine for reading in activity coefficient parameters.

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 MolalityVPSSTP.

Definition at line 1265 of file HMWSoln_input.cpp.

References XML_Node::attrib(), HMWSoln::calcIMSCutoffParams_(), HMWSoln::calcMCCutoffParams_(), XML_Node::child(), PDSS::density(), XML_Node::findByAttr(), XML_Node::findByName(), Cantera::fpValue(), Cantera::get_XML_NameID(), ctml::getChildValue(), ctml::getFloat(), ctml::getMap(), ctml::getOptionalFloat(), ctml::getStringArray(), XML_Node::hasAttrib(), XML_Node::hasChild(), HMWSoln::IMS_typeCutoff_, HMWSoln::initLengths(), HMWSoln::interp_est(), Cantera::lowercase(), HMWSoln::m_A_Debye, HMWSoln::m_Aionic, HMWSoln::m_electrolyteSpeciesType, HMWSoln::m_form_A_Debye, MolalityVPSSTP::m_indexSolvent, Phase::m_kk, HMWSoln::m_maxIionicStrength, Constituents::m_speciesCharge, HMWSoln::m_speciesCharge_Stoich, Constituents::m_speciesSize, HMWSoln::m_waterProps, HMWSoln::m_waterSS, PDSS::molecularWeight(), XML_Node::name(), XML_Node::nChildren(), Cantera::OneAtm, HMWSoln::readXMLBinarySalt(), HMWSoln::readXMLCroppingCoefficients(), HMWSoln::readXMLLambdaNeutral(), HMWSoln::readXMLPsiCommonAnion(), HMWSoln::readXMLPsiCommonCation(), HMWSoln::readXMLThetaAnion(), HMWSoln::readXMLThetaCation(), HMWSoln::readXMLZetaCation(), XML_Node::root(), MolalityVPSSTP::setMoleFSolventMin(), MolalityVPSSTP::setSolvent(), PDSS::setState_TP(), ThermoPhase::speciesData(), Constituents::speciesIndex(), Constituents::speciesName(), Constituents::speciesNames(), and Cantera::toSI().

doublereal intEnergy_mass ( ) const [inline, inherited]

Specific internal energy.

Units: J/kg.

Definition at line 1489 of file ThermoPhase.h.

References ThermoPhase::intEnergy_mole(), and State::meanMolecularWeight().

Referenced by ThermoPhase::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::setState_HPorUV(), and SingleSpeciesTP::setState_UV().

doublereal intEnergy_mole ( ) const [virtual]

Molar internal energy. Units: J/kmol.

Molar internal energy of the solution. Units: J/kmol. (HKM -> Bump up to Parent object)

Reimplemented from ThermoPhase.

Definition at line 697 of file HMWSoln.cpp.

References HMWSoln::enthalpy_mole(), State::molarDensity(), and HMWSoln::pressure().

int interp_est ( std::string estString ) [static, private]

Utility function to assign an integer value from a string for the ElectrolyteSpeciesType field.

utility function to assign an integer value from a string for the ElectrolyteSpeciesType field.

Parameters:

estString

string name of the electrolyte species type

Definition at line 36 of file HMWSoln_input.cpp.

References Cantera::lowercase().

Referenced by HMWSoln::initThermoXML().

doublereal isothermalCompressibility ( ) const [virtual]

The isothermal compressibility.

Units: 1/Pa. The isothermal compressibility is defined as

$\kappa_T = -\frac{1}{v}\left(\frac{\partial v}{\partial P}\right)_T$

Reimplemented from ThermoPhase.

Definition at line 785 of file HMWSoln.cpp.

doublereal logStandardConc ( int k = 0 ) const [virtual]

Returns the natural logarithm of the standard concentration of the kth species.

Parameters:

k

Species index

Reimplemented from MolalityVPSSTP.

Definition at line 959 of file HMWSoln.cpp.

doublereal massFraction ( std::string name ) const [inherited]

Return the mass fraction of a single species.

Parameters:

name

String name of the species

Returns:: Mass Fraction of the species

Definition at line 328 of file Phase.cpp.

References State::massFractions(), and Constituents::speciesIndex().

doublereal massFraction ( int k ) const [inherited]

Return the mass fraction of a single species.

Parameters:

k

String name of the species

Returns:: Mass Fraction of the species

Reimplemented from State.

Definition at line 324 of file Phase.cpp.

const doublereal* massFractions ( ) const [inline, inherited]

Returns a read-only pointer to the start of the massFraction array.

The pointer returned is readonly

Returns:: returns a pointer to a vector of doubles of length m_kk.

Definition at line 242 of file State.h.

References State::m_y.

Referenced by Phase::massFraction().

doublereal maxTemp ( int k = -1 ) const [inline, inherited]

Maximum temperature for which the thermodynamic data for the species are valid.

If no argument is supplied, the value returned will be the highest temperature at which the data for all species are valid. Otherwise, the value will be only for species k. This function is a wrapper that calls the species thermo maxTemp function.

Parameters:

k

index of the species. Default is -1, which will return the min of the max value over all species.

Definition at line 845 of file ThermoPhase.h.

References ThermoPhase::m_spthermo, and SpeciesThermo::maxTemp().

Referenced by MultiPhase::addPhase(), ThermoPhase::setState_HPorUV(), and ThermoPhase::setState_SPorSV().

doublereal mean_X ( const doublereal *const Q ) const [inherited]

Evaluate the mole-fraction-weighted mean of Q:

$\sum_k X_k Q_k.$

Array Q should contain pure-species molar property values.

Parameters:

Q

input vector of length m_kk that is to be averaged.

Returns:: mole-freaction-weighted mean of Q

Definition at line 223 of file State.cpp.

References State::m_mmw, and State::m_ym.

Referenced by IdealSolnGasVPSS::cp_mole(), IdealSolidSolnPhase::cp_mole(), IdealMolalSoln::cp_mole(), IdealGasPhase::cp_mole(), DebyeHuckel::cp_mole(), LatticePhase::cv_mole(), HMWSoln::cv_mole(), ConstDensityThermo::cv_mole(), SurfPhase::enthalpy_mole(), IdealSolnGasVPSS::enthalpy_mole(), IdealSolidSolnPhase::enthalpy_mole(), IdealMolalSoln::enthalpy_mole(), IdealGasPhase::enthalpy_mole(), DebyeHuckel::enthalpy_mole(), IdealSolnGasVPSS::entropy_mole(), IdealSolidSolnPhase::entropy_mole(), IdealMolalSoln::entropy_mole(), IdealGasPhase::entropy_mole(), DebyeHuckel::entropy_mole(), IdealSolidSolnPhase::gibbs_mole(), IdealMolalSoln::gibbs_mole(), HMWSoln::gibbs_mole(), DebyeHuckel::gibbs_mole(), IdealSolidSolnPhase::intEnergy_mole(), IdealMolalSoln::intEnergy_mole(), IdealGasPhase::intEnergy_mole(), and HMWSoln::relative_enthalpy().

doublereal mean_Y ( const doublereal *const Q ) const [inherited]

Evaluate the mass-fraction-weighted mean of Q:

$\sum_k Y_k Q_k$

.

Parameters:

Q

Array Q contains a vector of species property values in mass units.

Returns:: Return value containing the mass-fraction-weighted mean of Q.

Definition at line 227 of file State.cpp.

References Cantera::dot(), and State::m_y.

doublereal meanMolecularWeight ( ) const [inline, inherited]

The mean molecular weight.

Units: (kg/kmol)

Definition at line 282 of file State.h.

References State::m_mmw.

Referenced by IdealSolnGasVPSS::calcDensity(), IdealMolalSoln::calcDensity(), DebyeHuckel::calcDensity(), ThermoPhase::cp_mass(), ThermoPhase::cv_mass(), ThermoPhase::enthalpy_mass(), ThermoPhase::entropy_mass(), IdealSolidSolnPhase::getActivityConcentrations(), WaterSSTP::getStandardVolumes_ref(), ThermoPhase::gibbs_mass(), ThermoPhase::intEnergy_mass(), State::molarDensity(), ThermoPhase::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), State::setMolarDensity(), and IdealGasPhase::setPressure().

doublereal minTemp ( int k = -1 ) const [inline, inherited]

Minimum temperature for which the thermodynamic data for the species or phase are valid.

If no argument is supplied, the value returned will be the lowest temperature at which the data for all species are valid. Otherwise, the value will be only for species k. This function is a wrapper that calls the species thermo minTemp function.

Parameters:

k

index of the species. Default is -1, which will return the max of the min value over all species.

Definition at line 776 of file ThermoPhase.h.

References ThermoPhase::m_spthermo, and SpeciesThermo::minTemp().

Referenced by MultiPhase::addPhase(), ThermoPhase::setState_HPorUV(), and ThermoPhase::setState_SPorSV().

virtual void modifyOneHf298SS	(	const int	k,
		const doublereal	Hf298New
	)			`[inline, virtual, inherited]`

Modify the value of the 298 K Heat of Formation of one species in the phase (J kmol-1).

The 298K heat of formation is defined as the enthalpy change to create the standard state of the species from its constituent elements in their standard states at 298 K and 1 bar.

Parameters:

	k	Species k
	Hf298New	Specify the new value of the Heat of Formation at 298K and 1 bar

Definition at line 828 of file ThermoPhase.h.

References ThermoPhase::err().

doublereal molarDensity ( ) const [inherited]

Molar density (kmol/m^3).

Definition at line 192 of file State.cpp.

References State::density(), and State::meanMolecularWeight().

Referenced by IdealSolidSolnPhase::enthalpy_mole(), ConstDensityThermo::getChemPotentials(), StoichSubstanceSSTP::getEnthalpy_RT(), MineralEQ3::getEnthalpy_RT(), StoichSubstanceSSTP::getIntEnergy_RT(), MineralEQ3::getIntEnergy_RT(), StoichSubstanceSSTP::getIntEnergy_RT_ref(), MineralEQ3::getIntEnergy_RT_ref(), MetalSHEelectrons::getIntEnergy_RT_ref(), IdealGasPhase::getPartialMolarVolumes(), IdealGasPhase::getStandardVolumes(), IdealSolnGasVPSS::intEnergy_mole(), IdealSolidSolnPhase::intEnergy_mole(), HMWSoln::intEnergy_mole(), DebyeHuckel::intEnergy_mole(), ConstDensityThermo::logStandardConc(), IdealGasPhase::pressure(), IdealMolalSoln::setMolarDensity(), and DebyeHuckel::setMolarDensity().

doublereal molarMass ( int k ) const [inline, inherited]

Return the Molar mass of species k.

Preferred name for molecular weight.

Parameters:

k

index for species

Returns:: Return the molar mass of species k kg/kmol.

Definition at line 240 of file Constituents.h.

References Constituents::molecularWeight().

doublereal molecularWeight ( int k ) const [inherited]

Molecular weight of species k.

Parameters:

k index of species k

Returns:: Returns the molecular weight of species k.

Definition at line 240 of file Constituents.cpp.

References Constituents::m_weight, and Constituents::nSpecies().

Referenced by VPSSMgr_Water_HKFT::_updateRefStateThermo(), VPSSMgr_Water_ConstVol::_updateRefStateThermo(), VPSSMgr_Water_HKFT::_updateStandardStateThermo(), VPSSMgr_Water_ConstVol::_updateStandardStateThermo(), SingleSpeciesTP::cv_mole(), SingleSpeciesTP::getPartialMolarVolumes(), SingleSpeciesTP::getStandardVolumes(), VPSSMgr_Water_ConstVol::getStandardVolumes_ref(), PDSS::initThermo(), VPSSMgr_Water_HKFT::initThermoXML(), VPSSMgr_Water_ConstVol::initThermoXML(), PDSS_SSVol::initThermoXML(), PDSS_ConstVol::initThermoXML(), MineralEQ3::initThermoXML(), Constituents::molarMass(), and MolalityVPSSTP::setSolvent().

const array_fp & molecularWeights ( ) const [inherited]

Return a const reference to the internal vector of molecular weights.

Reimplemented from Constituents.

Definition at line 298 of file Phase.cpp.

Referenced by Phase::getMolecularWeights().

const doublereal * moleFractdivMMW ( ) const [inherited]

Returns a read-only pointer to the start of the moleFraction/MW array.

This array is the array of mole fractions, each divided by the mean molecular weight.

Definition at line 215 of file State.cpp.

References State::m_ym.

Referenced by IdealSolnGasVPSS::calcDensity(), IdealSolidSolnPhase::calcDensity(), and IdealSolidSolnPhase::getActivityConcentrations().

doublereal moleFraction ( std::string name ) const [inherited]

Return the mole fraction of a single species.

Parameters:

name

String name of the species

Returns:: Mole fraction of the species

Definition at line 318 of file Phase.cpp.

References Phase::moleFraction(), and Constituents::speciesIndex().

doublereal moleFraction ( int k ) const [inherited]

Return the mole fraction of a single species.

Parameters:

k

String name of the species

Returns:: Mole fraction of the species

Reimplemented from State.

Definition at line 314 of file Phase.cpp.

Referenced by Phase::chargeDensity(), IdealMolalSoln::getActivities(), HMWSoln::getActivities(), DebyeHuckel::getActivities(), MolalityVPSSTP::getActivityCoefficients(), IdealSolnGasVPSS::getActivityConcentrations(), IdealSolnGasVPSS::getChemPotentials(), IdealSolidSolnPhase::getChemPotentials(), IdealMolalSoln::getChemPotentials(), IdealGasPhase::getChemPotentials(), HMWSoln::getChemPotentials(), DebyeHuckel::getChemPotentials(), IdealSolidSolnPhase::getChemPotentials_RT(), IdealMolalSoln::getMolalityActivityCoefficients(), Phase::getMoleFractionsByName(), IdealSolnGasVPSS::getPartialMolarEntropies(), IdealSolidSolnPhase::getPartialMolarEntropies(), IdealMolalSoln::getPartialMolarEntropies(), IdealGasPhase::getPartialMolarEntropies(), HMWSoln::getPartialMolarEntropies(), DebyeHuckel::getPartialMolarEntropies(), Phase::moleFraction(), DebyeHuckel::s_update_d2lnMolalityActCoeff_dT2(), DebyeHuckel::s_update_dlnMolalityActCoeff_dP(), DebyeHuckel::s_update_dlnMolalityActCoeff_dT(), DebyeHuckel::s_update_lnMolalityActCoeff(), IdealMolalSoln::s_updateIMS_lnMolalityActCoeff(), HMWSoln::s_updateIMS_lnMolalityActCoeff(), and HMWSoln::s_updatePitzer_lnMolalityActCoeff().

doublereal moleFSolventMin ( ) const [inherited]

Returns the minimum mole fraction in the molality formulation.

Definition at line 200 of file MolalityVPSSTP.cpp.

References MolalityVPSSTP::m_xmolSolventMIN.

std::string name ( ) const [inherited]

Return the name of the phase.

Returns the name of the phase. The name of the phase is set to the string name of the phase within the XML file Generally, it refers to the individual model name that denotes the species, the thermo, and the reaction rate info. It may also refer more specifically to a location within the domain.

Definition at line 124 of file Phase.cpp.

References Phase::m_name.

Referenced by Cantera::operator<<(), ThermoPhase::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), and vcs_MultiPhaseEquil::reportCSV().

doublereal nAtoms	(	int	k,
		int	m
	)			const `[inherited]`

Number of atoms of element m in species k.

Parameters:

	k	species index
	m	element index

Definition at line 463 of file Constituents.cpp.

References Constituents::m_Elements, Constituents::m_speciesComp, Constituents::nElements(), Elements::nElements(), and Constituents::nSpecies().

Referenced by PDSS_HKFT::convertDGFormation(), MolalityVPSSTP::findCLMIndex(), MultiPhase::init(), and IdealSolidSolnPhase::setToEquilState().

int nDim ( ) const [inline, inherited]

Returns the number of spatial dimensions (1, 2, or 3).

Definition at line 475 of file Phase.h.

References Phase::m_ndim.

Referenced by Kinetics::addPhase(), ThermoPhase::getUnitsStandardConc(), MolalityVPSSTP::getUnitsStandardConc(), IdealSolnGasVPSS::getUnitsStandardConc(), IdealSolidSolnPhase::getUnitsStandardConc(), IdealMolalSoln::getUnitsStandardConc(), HMWSoln::getUnitsStandardConc(), and DebyeHuckel::getUnitsStandardConc().

int nElements ( ) const [inherited]

Number of elements.

Definition at line 88 of file Constituents.cpp.

References Constituents::m_Elements, and Elements::nElements().

Referenced by MultiPhase::addPhase(), PDSS_HKFT::convertDGFormation(), MolalityVPSSTP::findCLMIndex(), ThermoPhase::getElementPotentials(), IdealSolidSolnPhase::initLengths(), IdealGasPhase::initThermo(), Constituents::nAtoms(), and ThermoPhase::setElementPotentials().

int nSpecies ( ) const [inline, inherited]

Returns the number of species in the phase.

Definition at line 222 of file Constituents.h.

References Constituents::m_kk.

Referenced by MultiPhase::addPhase(), MultiPhase::calcElemAbundances(), Phase::chargeDensity(), vcs_MultiPhaseEquil::equilibrate_TP(), Phase::freezeSpecies(), ThermoPhase::getActivities(), Phase::getMoleFractionsByName(), MultiPhase::getMoles(), MultiPhase::init(), VPStandardStateTP::initLengths(), VPSSMgr::initLengths(), MolalityVPSSTP::initLengths(), IdealSolnGasVPSS::initLengths(), IdealSolidSolnPhase::initLengths(), IdealMolalSoln::initLengths(), HMWSoln::initLengths(), DebyeHuckel::initLengths(), StoichSubstanceSSTP::initThermo(), SingleSpeciesTP::initThermo(), Constituents::molecularWeight(), Constituents::nAtoms(), Kinetics::nTotalSpecies(), ThermoPhase::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), vcs_MultiPhaseEquil::reportCSV(), Phase::restoreState(), Phase::saveState(), Kinetics::selectPhase(), SurfPhase::setCoveragesByName(), Phase::setMassFractionsByName(), MolalityVPSSTP::setMolalitiesByName(), Phase::setMoleFractionsByName(), MultiPhase::setMoles(), MultiPhase::setPhaseMoleFractions(), ThermoPhase::setState_TPX(), ThermoPhase::setState_TPY(), Constituents::speciesName(), and MultiPhase::uploadMoleFractionsFromPhases().

HMWSoln & operator= ( const HMWSoln & right )

Asignment operator.

Assignment operator for the object. Constructed object will be a clone of this object, but will also own all of its data.

Parameters:

right

Object to be copied.

Definition at line 257 of file HMWSoln.cpp.

References HMWSoln::CROP_ln_gamma_k_max, HMWSoln::CROP_ln_gamma_k_min, HMWSoln::CROP_ln_gamma_o_max, HMWSoln::CROP_ln_gamma_o_min, HMWSoln::CROP_speciesCropped_, HMWSoln::IMS_afCut_, HMWSoln::IMS_agCut_, HMWSoln::IMS_bfCut_, HMWSoln::IMS_bgCut_, HMWSoln::IMS_cCut_, HMWSoln::IMS_dfCut_, HMWSoln::IMS_dgCut_, HMWSoln::IMS_efCut_, HMWSoln::IMS_egCut_, HMWSoln::IMS_gamma_k_min_, HMWSoln::IMS_gamma_o_min_, HMWSoln::IMS_lnActCoeffMolal_, HMWSoln::IMS_slopefCut_, HMWSoln::IMS_slopegCut_, HMWSoln::IMS_typeCutoff_, HMWSoln::IMS_X_o_cutoff_, HMWSoln::m_A_Debye, HMWSoln::m_Aionic, HMWSoln::m_Alpha1MX_ij, HMWSoln::m_Alpha2MX_ij, HMWSoln::m_Beta0MX_ij, HMWSoln::m_Beta0MX_ij_coeff, HMWSoln::m_Beta0MX_ij_L, HMWSoln::m_Beta0MX_ij_LL, HMWSoln::m_Beta0MX_ij_P, HMWSoln::m_Beta1MX_ij, HMWSoln::m_Beta1MX_ij_coeff, HMWSoln::m_Beta1MX_ij_L, HMWSoln::m_Beta1MX_ij_LL, HMWSoln::m_Beta1MX_ij_P, HMWSoln::m_Beta2MX_ij, HMWSoln::m_Beta2MX_ij_coeff, HMWSoln::m_Beta2MX_ij_L, HMWSoln::m_Beta2MX_ij_LL, HMWSoln::m_Beta2MX_ij_P, HMWSoln::m_BMX_IJ, HMWSoln::m_BMX_IJ_L, HMWSoln::m_BMX_IJ_LL, HMWSoln::m_BMX_IJ_P, HMWSoln::m_BphiMX_IJ, HMWSoln::m_BphiMX_IJ_L, HMWSoln::m_BphiMX_IJ_LL, HMWSoln::m_BphiMX_IJ_P, HMWSoln::m_BprimeMX_IJ, HMWSoln::m_BprimeMX_IJ_L, HMWSoln::m_BprimeMX_IJ_LL, HMWSoln::m_BprimeMX_IJ_P, HMWSoln::m_CMX_IJ, HMWSoln::m_CMX_IJ_L, HMWSoln::m_CMX_IJ_LL, HMWSoln::m_CMX_IJ_P, HMWSoln::m_CounterIJ, HMWSoln::m_CphiMX_ij, HMWSoln::m_CphiMX_ij_coeff, HMWSoln::m_CphiMX_ij_L, HMWSoln::m_CphiMX_ij_LL, HMWSoln::m_CphiMX_ij_P, HMWSoln::m_d2lnActCoeffMolaldT2_Scaled, HMWSoln::m_d2lnActCoeffMolaldT2_Unscaled, HMWSoln::m_debugCalc, HMWSoln::m_densWaterSS, HMWSoln::m_dlnActCoeffMolaldP_Scaled, HMWSoln::m_dlnActCoeffMolaldP_Unscaled, HMWSoln::m_dlnActCoeffMolaldT_Scaled, HMWSoln::m_dlnActCoeffMolaldT_Unscaled, HMWSoln::m_expg0_RT, HMWSoln::m_form_A_Debye, HMWSoln::m_formGC, HMWSoln::m_formPitzer, HMWSoln::m_formPitzerTemp, HMWSoln::m_g2func_IJ, HMWSoln::m_gamma_tmp, HMWSoln::m_gfunc_IJ, HMWSoln::m_h2func_IJ, HMWSoln::m_hfunc_IJ, HMWSoln::m_IionicMolality, HMWSoln::m_IionicMolalityStoich, HMWSoln::m_Lambda_nj, HMWSoln::m_Lambda_nj_coeff, HMWSoln::m_Lambda_nj_L, HMWSoln::m_Lambda_nj_LL, HMWSoln::m_Lambda_nj_P, HMWSoln::m_lnActCoeffMolal_Scaled, HMWSoln::m_lnActCoeffMolal_Unscaled, HMWSoln::m_maxIionicStrength, HMWSoln::m_molalitiesAreCropped, HMWSoln::m_molalitiesCropped, HMWSoln::m_pe, HMWSoln::m_Phi_IJ, HMWSoln::m_Phi_IJ_L, HMWSoln::m_Phi_IJ_LL, HMWSoln::m_Phi_IJ_P, HMWSoln::m_PhiPhi_IJ, HMWSoln::m_PhiPhi_IJ_L, HMWSoln::m_PhiPhi_IJ_LL, HMWSoln::m_PhiPhi_IJ_P, HMWSoln::m_Phiprime_IJ, HMWSoln::m_pp, HMWSoln::m_Psi_ijk, HMWSoln::m_Psi_ijk_coeff, HMWSoln::m_Psi_ijk_L, HMWSoln::m_Psi_ijk_LL, HMWSoln::m_Psi_ijk_P, HMWSoln::m_speciesCharge_Stoich, HMWSoln::m_TempPitzerRef, HMWSoln::m_Theta_ij, HMWSoln::m_Theta_ij_coeff, HMWSoln::m_Theta_ij_L, HMWSoln::m_Theta_ij_LL, HMWSoln::m_Theta_ij_P, HMWSoln::m_tmpV, HMWSoln::m_waterProps, HMWSoln::m_waterSS, HMWSoln::MC_apCut_, HMWSoln::MC_bpCut_, HMWSoln::MC_cpCut_, HMWSoln::MC_dpCut_, HMWSoln::MC_epCut_, HMWSoln::MC_slopepCut_, HMWSoln::MC_X_o_cutoff_, and HMWSoln::MC_X_o_min_.

doublereal osmoticCoefficient ( ) const [virtual, inherited]

Calculate the osmotic coefficient.

$\phi = \frac{- ln(a_o)}{\tilde{M}_o \sum_{i \ne o} m_i}$

Note there are a few of definitions of the osmotic coefficient floating around. We use the one defined in (Activity Coefficients in Electrolyte Solutions, K. S. Pitzer CRC Press, Boca Raton, 1991, p. 85, Eqn. 28). This definition is most clearly related to theoretical calculation.

units = dimensionless

Definition at line 508 of file MolalityVPSSTP.cpp.

References DATA_PTR, Cantera::fmaxx(), MolalityVPSSTP::getActivities(), MolalityVPSSTP::m_indexSolvent, Phase::m_kk, MolalityVPSSTP::m_Mnaught, and MolalityVPSSTP::m_molalities.

int pHScale ( ) const [inherited]

Reports the pH scale, which determines the scale for single-ion activity coefficients.

Single ion activity coefficients are not unique in terms of the representing actual measureable quantities.

Returns:: Return the pHscale type

Definition at line 153 of file MolalityVPSSTP.cpp.

References MolalityVPSSTP::m_pHScalingType.

doublereal pressure ( ) const [virtual]

In this equation of state implementation, the density is a function only of the mole fractions.

Pressure.

Therefore, it can't be an independent variable. Instead, the pressure is used as the independent variable. Functions which try to set the thermodynamic state by calling setDensity() may cause an exception to be thrown. Pressure. Units: Pa. For this incompressible system, we return the internally storred independent value of the pressure.

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

Reimplemented from VPStandardStateTP.

Definition at line 749 of file HMWSoln.cpp.

References VPStandardStateTP::m_Pcurrent.

Referenced by HMWSoln::A_Debye_TP(), HMWSoln::d2A_DebyedT2_TP(), HMWSoln::dA_DebyedP_TP(), HMWSoln::dA_DebyedT_TP(), HMWSoln::intEnergy_mole(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dP(), and HMWSoln::satPressure().

void printCoeffs ( ) const

Print out all of the input coefficients.

This routine prints out the input pitzer coefficients for the current mechanism.

Definition at line 6289 of file HMWSoln.cpp.

Referenced by HMWSoln::HMWSoln().

VPSSMgr * provideVPSSMgr ( ) [inherited]

Return a pointer to the VPSSMgr for this phase.

Returns:: Returns a pointer to the VPSSMgr for this phase

Definition at line 474 of file VPStandardStateTP.cpp.

References VPStandardStateTP::m_VPSS_ptr.

Referenced by PDSS::initThermo(), and PDSS::PDSS().

void readXMLBinarySalt ( XML_Node & BinSalt ) [private]

Process an XML node called "binarySaltParameters".

This node contains all of the parameters necessary to describe the Pitzer model for that particular binary salt. This function reads the XML file and writes the coefficients it finds to an internal data structures.

Parameters:

BinSalt

reference to the XML_Node named binarySaltParameters containing the anion - cation interaction

Definition at line 67 of file HMWSoln_input.cpp.

References Cantera::atofCheck(), XML_Node::attrib(), Constituents::charge(), XML_Node::child(), DATA_PTR, ctml::getFloatArray(), Cantera::lowercase(), HMWSoln::m_Alpha1MX_ij, HMWSoln::m_Alpha2MX_ij, HMWSoln::m_Beta0MX_ij, HMWSoln::m_Beta0MX_ij_coeff, HMWSoln::m_Beta1MX_ij, HMWSoln::m_Beta1MX_ij_coeff, HMWSoln::m_Beta2MX_ij, HMWSoln::m_Beta2MX_ij_coeff, HMWSoln::m_CounterIJ, HMWSoln::m_CphiMX_ij, HMWSoln::m_CphiMX_ij_coeff, HMWSoln::m_formPitzerTemp, Phase::m_kk, Constituents::m_speciesCharge, XML_Node::name(), XML_Node::nChildren(), Constituents::speciesIndex(), Constituents::speciesName(), and XML_Node::value().

Referenced by HMWSoln::initThermoXML().

void readXMLCroppingCoefficients ( const XML_Node & acNode ) [private]

Process an XML node called "croppingCoefficients" for the cropping coefficients values.

Parameters:

acNode

Activity Coefficient XML Node

Definition at line 1010 of file HMWSoln_input.cpp.

References XML_Node::child(), HMWSoln::CROP_ln_gamma_k_max, HMWSoln::CROP_ln_gamma_k_min, HMWSoln::CROP_ln_gamma_o_max, HMWSoln::CROP_ln_gamma_o_min, ctml::getOptionalFloat(), and XML_Node::hasChild().

Referenced by HMWSoln::initThermoXML().

void readXMLLambdaNeutral ( XML_Node & BinSalt ) [private]

Process an XML node called "lambdaNeutral".

Process an XML node called "LambdaNeutral".

This node contains all of the parameters necessary to describe the binary interactions between one neutral species and any other species (neutral or otherwise) in the mechanism.

Parameters:

BinSalt

reference to the XML_Node named lambdaNeutral containing multiple Neutral - species interactions

This node contains all of the parameters necessary to describe the binary interactions between one neutral species and any other species (neutral or otherwise) in the mechanism.

Definition at line 743 of file HMWSoln_input.cpp.

References XML_Node::attrib(), Constituents::charge(), XML_Node::child(), DATA_PTR, ctml::getFloatArray(), Cantera::lowercase(), HMWSoln::m_formPitzerTemp, Phase::m_kk, HMWSoln::m_Lambda_nj, HMWSoln::m_Lambda_nj_coeff, Constituents::m_speciesCharge, XML_Node::name(), XML_Node::nChildren(), Array2D::resize(), and Constituents::speciesIndex().

Referenced by HMWSoln::initThermoXML().

void readXMLMunnnNeutral ( XML_Node & BinSalt ) [private]

Process an XML node called "MunnnNeutral".

This node contains all of the parameters necessary to describe the self-ternary interactions for one neutral species.

Parameters:

BinSalt

reference to the XML_Node named Munnn containing the self-ternary interaction

This node contains all of the parameters necessary to describe the self-ternary interactions for one neutral species.

Definition at line 829 of file HMWSoln_input.cpp.

References XML_Node::attrib(), Constituents::charge(), XML_Node::child(), DATA_PTR, ctml::getFloatArray(), Cantera::lowercase(), HMWSoln::m_formPitzerTemp, HMWSoln::m_Mu_nnn, HMWSoln::m_Mu_nnn_coeff, Constituents::m_speciesCharge, XML_Node::name(), XML_Node::nChildren(), and Constituents::speciesIndex().

void readXMLPsiCommonAnion ( XML_Node & BinSalt ) [private]

Process an XML node called "psiCommonAnion".

Process an XML node called "PsiCommonAnion".

This node contains all of the parameters necessary to describe the ternary interactions between one anion and two cations.

Parameters:

BinSalt

reference to the XML_Node named psiCommonAnion containing the anion - cation1 - cation2 interaction

This node contains all of the parameters necessary to describe the binary interactions between two cations and one common anion.

Definition at line 593 of file HMWSoln_input.cpp.

References Cantera::atofCheck(), XML_Node::attrib(), Constituents::charge(), XML_Node::child(), DATA_PTR, ctml::getFloatArray(), Cantera::lowercase(), HMWSoln::m_CounterIJ, HMWSoln::m_formPitzerTemp, Phase::m_kk, HMWSoln::m_Psi_ijk, HMWSoln::m_Psi_ijk_coeff, Constituents::m_speciesCharge, HMWSoln::m_Theta_ij, XML_Node::name(), XML_Node::nChildren(), Constituents::speciesIndex(), and XML_Node::value().

Referenced by HMWSoln::initThermoXML().

void readXMLPsiCommonCation ( XML_Node & BinSalt ) [private]

Process an XML node called "psiCommonCation".

This node contains all of the parameters necessary to describe the ternary interactions between one cation and two anions.

Parameters:

BinSalt

reference to the XML_Node named psiCommonCation containing the cation - anion1 - anion2 interaction

Definition at line 447 of file HMWSoln_input.cpp.

References Cantera::atofCheck(), XML_Node::attrib(), Constituents::charge(), XML_Node::child(), DATA_PTR, ctml::getFloatArray(), Cantera::lowercase(), HMWSoln::m_CounterIJ, HMWSoln::m_formPitzerTemp, Phase::m_kk, HMWSoln::m_Psi_ijk, HMWSoln::m_Psi_ijk_coeff, Constituents::m_speciesCharge, HMWSoln::m_Theta_ij, XML_Node::name(), XML_Node::nChildren(), Constituents::speciesIndex(), and XML_Node::value().

Referenced by HMWSoln::initThermoXML().

void readXMLThetaAnion ( XML_Node & BinSalt ) [private]

Process an XML node called "thetaAnion".

This node contains all of the parameters necessary to describe the binary interactions between two anions.

Parameters:

BinSalt

reference to the XML_Node named thetaAnion containing the anion - anion interaction

This node contains all of the parameters necessary to describe the binary interactions between two anions.

Definition at line 273 of file HMWSoln_input.cpp.

References XML_Node::attrib(), Constituents::charge(), XML_Node::child(), DATA_PTR, ctml::getFloatArray(), Cantera::lowercase(), HMWSoln::m_CounterIJ, HMWSoln::m_formPitzerTemp, Phase::m_kk, Constituents::m_speciesCharge, HMWSoln::m_Theta_ij, HMWSoln::m_Theta_ij_coeff, XML_Node::name(), XML_Node::nChildren(), and Constituents::speciesIndex().

Referenced by HMWSoln::initThermoXML().

void readXMLThetaCation ( XML_Node & BinSalt ) [private]

Process an XML node called "thetaCation".

This node contains all of the parameters necessary to describe the binary interactions between two cations.

Parameters:

BinSalt

reference to the XML_Node named thetaCation containing the cation - cation interaction

This node contains all of the parameters necessary to describe the binary interactions between two cation.

Definition at line 360 of file HMWSoln_input.cpp.

References XML_Node::attrib(), Constituents::charge(), XML_Node::child(), DATA_PTR, ctml::getFloatArray(), Cantera::lowercase(), HMWSoln::m_CounterIJ, HMWSoln::m_formPitzerTemp, Phase::m_kk, Constituents::m_speciesCharge, HMWSoln::m_Theta_ij, HMWSoln::m_Theta_ij_coeff, XML_Node::name(), XML_Node::nChildren(), and Constituents::speciesIndex().

Referenced by HMWSoln::initThermoXML().

void readXMLZetaCation ( const XML_Node & BinSalt ) [private]

Process an XML node called "zetaCation".

This node contains all of the parameters necessary to describe the ternary interactions between one neutral, one cation, and one anion.

Parameters:

BinSalt

reference to the XML_Node named psiCommonCation containing the neutral - cation - anion interaction

Definition at line 905 of file HMWSoln_input.cpp.

References XML_Node::attrib(), Constituents::charge(), XML_Node::child(), DATA_PTR, ctml::getFloatArray(), Cantera::lowercase(), HMWSoln::m_formPitzerTemp, Phase::m_kk, HMWSoln::m_Psi_ijk, HMWSoln::m_Psi_ijk_coeff, Constituents::m_speciesCharge, XML_Node::name(), XML_Node::nChildren(), and Constituents::speciesIndex().

Referenced by HMWSoln::initThermoXML().

bool ready ( ) const [virtual, inherited]

True if both elements and species have been frozen.

Reimplemented from Constituents.

Definition at line 363 of file Phase.cpp.

References Phase::m_kk, State::ready(), and Constituents::ready().

doublereal refPressure ( ) const [inline, inherited]

Returns the reference pressure in Pa.

This function is a wrapper that calls the species thermo refPressure function.

Definition at line 759 of file ThermoPhase.h.

References ThermoPhase::m_spthermo, and SpeciesThermo::refPressure().

Referenced by IdealSolidSolnPhase::initLengths(), StoichSubstanceSSTP::initThermo(), SingleSpeciesTP::initThermo(), and IdealGasPhase::initThermo().

doublereal relative_enthalpy ( ) const [virtual]

Excess molar enthalpy of the solution from the mixing process.

Units: J/ kmol.

Note this is kmol of the total solution.

Definition at line 634 of file HMWSoln.cpp.

References DATA_PTR, State::getMoleFractions(), HMWSoln::getPartialMolarEnthalpies(), HMWSoln::m_pp, HMWSoln::m_tmpV, and State::mean_X().

doublereal relative_molal_enthalpy ( ) const [virtual]

Excess molar enthalpy of the solution from the mixing process on a molality basis.

Units: J/ (kmol add salt).

Note this is kmol of the guessed at salt composition

Definition at line 648 of file HMWSoln.cpp.

std::string report ( bool show_thermo = true ) const [virtual, inherited]

returns a summary of the state of the phase as a string

Format a summary of the mixture state for output.

Parameters:

show_thermo

If true, extra information is printed out about the thermodynamic state of the system.

Reimplemented from ThermoPhase.

Definition at line 788 of file MolalityVPSSTP.cpp.

References ThermoPhase::cp_mass(), ThermoPhase::cp_mole(), ThermoPhase::cv_mass(), ThermoPhase::cv_mole(), State::density(), ThermoPhase::electricPotential(), ThermoPhase::enthalpy_mass(), ThermoPhase::enthalpy_mole(), ThermoPhase::entropy_mass(), ThermoPhase::entropy_mole(), MolalityVPSSTP::getActivities(), ThermoPhase::getChemPotentials(), MolalityVPSSTP::getMolalities(), MolalityVPSSTP::getMolalityActivityCoefficients(), State::getMoleFractions(), VPStandardStateTP::getStandardChemPotentials(), ThermoPhase::gibbs_mass(), ThermoPhase::gibbs_mole(), ThermoPhase::intEnergy_mass(), ThermoPhase::intEnergy_mole(), State::meanMolecularWeight(), Phase::name(), Constituents::nSpecies(), VPStandardStateTP::pressure(), Cantera::SmallNumber, Constituents::speciesIndex(), Constituents::speciesName(), and State::temperature().

void restoreState	(	int	lenstate,
		const doublereal *	state
	)			`[inherited]`

Restore the state of the phase from a previously saved state vector.

Parameters:

	lenstate	Length of the state vector
	state	Vector of state conditions.

Definition at line 154 of file Phase.cpp.

References Constituents::nSpecies(), State::setDensity(), State::setMassFractions_NoNorm(), and State::setTemperature().

void restoreState ( const vector_fp & state ) [inherited]

Restore a state saved on a previous call to saveState.

Parameters:

state

State vector containing the previously saved state.

Definition at line 150 of file Phase.cpp.

doublereal s_NBS_CLM_d2lnMolalityActCoeff_dT2 ( ) const [private]

Calculate the second temperature derivative of the Chlorine activity coefficient on the NBS scale.

We assume here that the m_IionicMolality variable is up to date.

Definition at line 6473 of file HMWSoln.cpp.

Referenced by HMWSoln::s_updateScaling_pHScaling_dT2().

doublereal s_NBS_CLM_dlnMolalityActCoeff_dP ( ) const [private]

Calculate the pressure derivative of the Chlorine activity coefficient.

We assume here that the m_IionicMolality variable is up to date.

Definition at line 6484 of file HMWSoln.cpp.

doublereal s_NBS_CLM_dlnMolalityActCoeff_dT ( ) const [private]

Calculate the temperature derivative of the Chlorine activity coefficient on the NBS scale.

We assume here that the m_IionicMolality variable is up to date.

Definition at line 6462 of file HMWSoln.cpp.

Referenced by HMWSoln::s_updateScaling_pHScaling_dT().

doublereal s_NBS_CLM_lnMolalityActCoeff ( ) const [private]

Calculate the Chlorine activity coefficient on the NBS scale.

We assume here that the m_IionicMolality variable is up to date.

Definition at line 6451 of file HMWSoln.cpp.

Referenced by HMWSoln::applyphScale(), and HMWSoln::s_updateScaling_pHScaling().

void s_update_d2lnMolalityActCoeff_dT2 ( ) const [private]

This function calculates the temperature second derivative of the natural logarithm of the molality activity coefficients.

Definition at line 4280 of file HMWSoln.cpp.

Referenced by HMWSoln::getPartialMolarCp().

void s_update_dlnMolalityActCoeff_dP ( ) const [private]

This function calculates the pressure derivative of the natural logarithm of the molality activity coefficients.

Definition at line 5173 of file HMWSoln.cpp.

References HMWSoln::CROP_speciesCropped_, DATA_PTR, Cantera::fbo_zero_dbl_1(), HMWSoln::m_dlnActCoeffMolaldP_Unscaled, HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dP(), and HMWSoln::s_updateScaling_pHScaling_dP().

Referenced by HMWSoln::getPartialMolarVolumes().

void s_update_dlnMolalityActCoeff_dT ( ) const [private]

This function calculates the temperature derivative of the.

s_update_dlnMolalityActCoeff_dT() (private, const )

natural logarithm of the molality activity coefficients.

This is the private function. It does all of the direct work.

Using internally stored values, this function calculates the temperature derivative of the logarithm of the activity coefficient for all species in the mechanism.

We assume that the activity coefficients are current.

solvent activity coefficient is on the molality scale. It's derivative is too.

Definition at line 3413 of file HMWSoln.cpp.

References HMWSoln::CROP_speciesCropped_, DATA_PTR, Cantera::fbo_zero_dbl_1(), HMWSoln::m_dlnActCoeffMolaldT_Unscaled, HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dT(), and HMWSoln::s_updateScaling_pHScaling_dT().

Referenced by HMWSoln::getPartialMolarCp(), HMWSoln::getPartialMolarEnthalpies(), and HMWSoln::getPartialMolarEntropies().

void s_update_lnMolalityActCoeff ( ) const [private]

Calcuate the natural log of the molality-based activity coefficients.

Definition at line 1786 of file HMWSoln.cpp.

Referenced by HMWSoln::getActivities(), HMWSoln::getChemPotentials(), HMWSoln::getPartialMolarCp(), HMWSoln::getPartialMolarEnthalpies(), HMWSoln::getPartialMolarEntropies(), HMWSoln::getPartialMolarVolumes(), and HMWSoln::getUnscaledMolalityActivityCoefficients().

void s_updateIMS_lnMolalityActCoeff ( ) const [private]

This function will be called to update the internally storred natural logarithm of the molality activity coefficients.

Definition at line 6173 of file HMWSoln.cpp.

References MolalityVPSSTP::calcMolalities(), HMWSoln::IMS_afCut_, HMWSoln::IMS_agCut_, HMWSoln::IMS_bfCut_, HMWSoln::IMS_bgCut_, HMWSoln::IMS_cCut_, HMWSoln::IMS_dfCut_, HMWSoln::IMS_dgCut_, HMWSoln::IMS_efCut_, HMWSoln::IMS_egCut_, HMWSoln::IMS_gamma_k_min_, HMWSoln::IMS_gamma_o_min_, HMWSoln::IMS_lnActCoeffMolal_, HMWSoln::IMS_typeCutoff_, HMWSoln::IMS_X_o_cutoff_, MolalityVPSSTP::m_indexSolvent, MolalityVPSSTP::m_xmolSolventMIN, MAX, and Phase::moleFraction().

void s_updatePitzer_CoeffWRTemp ( int doDerivs = 2 ) const [private]

Calculates the Pitzer coefficients' dependence on the temperature.

It will also calculate the temperature derivatives of the coefficients, as they are important in the calculation of the latent heats and the heat capacities of the mixtures.

Parameters:

doDerivs

If >= 1, then the routine will calculate the first derivative. If >= 2, the routine will calculate the first and second temperature derivative. default = 2

Definition at line 2085 of file HMWSoln.cpp.

References HMWSoln::m_Beta0MX_ij, HMWSoln::m_Beta0MX_ij_coeff, HMWSoln::m_Beta0MX_ij_L, HMWSoln::m_Beta0MX_ij_LL, HMWSoln::m_Beta1MX_ij, HMWSoln::m_Beta1MX_ij_coeff, HMWSoln::m_Beta1MX_ij_L, HMWSoln::m_Beta1MX_ij_LL, HMWSoln::m_Beta2MX_ij, HMWSoln::m_Beta2MX_ij_coeff, HMWSoln::m_Beta2MX_ij_L, HMWSoln::m_Beta2MX_ij_LL, HMWSoln::m_CounterIJ, HMWSoln::m_CphiMX_ij, HMWSoln::m_CphiMX_ij_coeff, HMWSoln::m_CphiMX_ij_L, HMWSoln::m_CphiMX_ij_LL, HMWSoln::m_formPitzerTemp, HMWSoln::m_Lambda_nj, HMWSoln::m_Lambda_nj_coeff, HMWSoln::m_Lambda_nj_L, HMWSoln::m_Lambda_nj_LL, HMWSoln::m_Mu_nnn, HMWSoln::m_Mu_nnn_coeff, HMWSoln::m_Mu_nnn_L, HMWSoln::m_Mu_nnn_LL, HMWSoln::m_Psi_ijk, HMWSoln::m_Psi_ijk_coeff, HMWSoln::m_Psi_ijk_L, HMWSoln::m_Psi_ijk_LL, Constituents::m_speciesCharge, HMWSoln::m_TempPitzerRef, HMWSoln::m_Theta_ij, HMWSoln::m_Theta_ij_coeff, HMWSoln::m_Theta_ij_L, HMWSoln::m_Theta_ij_LL, Array2D::ptrColumn(), and State::temperature().

void s_updatePitzer_d2lnMolalityActCoeff_dT2 ( ) const [private]

This function calculates the temperature second derivative of the natural logarithm of the molality activity coefficients.

Definition at line 4331 of file HMWSoln.cpp.

References HMWSoln::calc_lambdas(), HMWSoln::calc_thetas(), HMWSoln::counterIJ_setup(), HMWSoln::d2A_DebyedT2_TP(), DATA_PTR, HMWSoln::m_Alpha1MX_ij, HMWSoln::m_Alpha2MX_ij, HMWSoln::m_Beta0MX_ij_LL, HMWSoln::m_Beta1MX_ij_LL, HMWSoln::m_Beta2MX_ij_LL, HMWSoln::m_BMX_IJ_LL, HMWSoln::m_BphiMX_IJ_LL, HMWSoln::m_BprimeMX_IJ_LL, HMWSoln::m_CMX_IJ_LL, HMWSoln::m_CounterIJ, HMWSoln::m_CphiMX_ij_LL, HMWSoln::m_d2lnActCoeffMolaldT2_Unscaled, HMWSoln::m_debugCalc, HMWSoln::m_g2func_IJ, HMWSoln::m_gfunc_IJ, HMWSoln::m_h2func_IJ, HMWSoln::m_hfunc_IJ, HMWSoln::m_IionicMolality, MolalityVPSSTP::m_indexSolvent, HMWSoln::m_Lambda_nj_LL, HMWSoln::m_molalitiesCropped, HMWSoln::m_Mu_nnn_LL, HMWSoln::m_Phi_IJ_LL, HMWSoln::m_PhiPhi_IJ_LL, HMWSoln::m_Phiprime_IJ, HMWSoln::m_Psi_ijk_LL, Constituents::m_speciesCharge, HMWSoln::m_Theta_ij_LL, MolalityVPSSTP::m_weightSolvent, and Constituents::speciesName().

void s_updatePitzer_dlnMolalityActCoeff_dP ( ) const [private]

Calculates the Pressure derivative of the natural logarithm of the molality activity coefficients.

Public function makes sure that all dependent data is up to date, before calling a private function

Definition at line 5212 of file HMWSoln.cpp.

References HMWSoln::calc_lambdas(), HMWSoln::calc_thetas(), HMWSoln::counterIJ_setup(), HMWSoln::dA_DebyedP_TP(), DATA_PTR, HMWSoln::m_A_Debye, HMWSoln::m_Alpha1MX_ij, HMWSoln::m_Alpha2MX_ij, HMWSoln::m_Beta0MX_ij_P, HMWSoln::m_Beta1MX_ij_P, HMWSoln::m_Beta2MX_ij_P, HMWSoln::m_BMX_IJ_P, HMWSoln::m_BphiMX_IJ_P, HMWSoln::m_BprimeMX_IJ_P, HMWSoln::m_CMX_IJ_P, HMWSoln::m_CounterIJ, HMWSoln::m_CphiMX_ij_P, HMWSoln::m_debugCalc, HMWSoln::m_dlnActCoeffMolaldP_Unscaled, HMWSoln::m_g2func_IJ, HMWSoln::m_gfunc_IJ, HMWSoln::m_h2func_IJ, HMWSoln::m_hfunc_IJ, HMWSoln::m_IionicMolality, MolalityVPSSTP::m_indexSolvent, HMWSoln::m_Lambda_nj_P, HMWSoln::m_molalitiesCropped, HMWSoln::m_Mu_nnn_P, HMWSoln::m_Phi_IJ_P, HMWSoln::m_PhiPhi_IJ_P, HMWSoln::m_Phiprime_IJ, HMWSoln::m_Psi_ijk_P, Constituents::m_speciesCharge, HMWSoln::m_Theta_ij_P, MolalityVPSSTP::m_weightSolvent, HMWSoln::pressure(), Constituents::speciesName(), and State::temperature().

Referenced by HMWSoln::s_update_dlnMolalityActCoeff_dP().

void s_updatePitzer_dlnMolalityActCoeff_dT ( ) const [private]

Calculates the temperature derivative of the natural logarithm of the molality activity coefficients.

Public function makes sure that all dependent data is up to date, before calling a private function

Definition at line 3458 of file HMWSoln.cpp.

References HMWSoln::calc_lambdas(), HMWSoln::calc_thetas(), HMWSoln::counterIJ_setup(), HMWSoln::dA_DebyedT_TP(), DATA_PTR, HMWSoln::m_A_Debye, HMWSoln::m_Alpha1MX_ij, HMWSoln::m_Alpha2MX_ij, HMWSoln::m_Beta0MX_ij_L, HMWSoln::m_Beta1MX_ij_L, HMWSoln::m_Beta2MX_ij_L, HMWSoln::m_BMX_IJ_L, HMWSoln::m_BphiMX_IJ_L, HMWSoln::m_BprimeMX_IJ_L, HMWSoln::m_CMX_IJ_L, HMWSoln::m_CounterIJ, HMWSoln::m_CphiMX_ij_L, HMWSoln::m_debugCalc, HMWSoln::m_dlnActCoeffMolaldT_Unscaled, HMWSoln::m_g2func_IJ, HMWSoln::m_gamma_tmp, HMWSoln::m_gfunc_IJ, HMWSoln::m_h2func_IJ, HMWSoln::m_hfunc_IJ, HMWSoln::m_IionicMolality, MolalityVPSSTP::m_indexSolvent, HMWSoln::m_Lambda_nj_L, HMWSoln::m_molalitiesCropped, HMWSoln::m_Mu_nnn_L, HMWSoln::m_Phi_IJ_L, HMWSoln::m_PhiPhi_IJ_L, HMWSoln::m_Phiprime_IJ, HMWSoln::m_Psi_ijk_L, Constituents::m_speciesCharge, HMWSoln::m_Theta_ij_L, MolalityVPSSTP::m_weightSolvent, and Constituents::speciesName().

Referenced by HMWSoln::s_update_dlnMolalityActCoeff_dT().

void s_updatePitzer_lnMolalityActCoeff ( ) const [private]

This function does the main pitzer coefficient calculation.

Definition at line 2362 of file HMWSoln.cpp.

References HMWSoln::calc_lambdas(), HMWSoln::calc_thetas(), HMWSoln::counterIJ_setup(), DATA_PTR, HMWSoln::m_A_Debye, HMWSoln::m_Alpha1MX_ij, HMWSoln::m_Alpha2MX_ij, HMWSoln::m_Beta0MX_ij, HMWSoln::m_Beta1MX_ij, HMWSoln::m_Beta2MX_ij, HMWSoln::m_BMX_IJ, HMWSoln::m_BphiMX_IJ, HMWSoln::m_BprimeMX_IJ, HMWSoln::m_CMX_IJ, HMWSoln::m_CounterIJ, HMWSoln::m_CphiMX_ij, HMWSoln::m_debugCalc, HMWSoln::m_g2func_IJ, HMWSoln::m_gamma_tmp, HMWSoln::m_gfunc_IJ, HMWSoln::m_h2func_IJ, HMWSoln::m_hfunc_IJ, HMWSoln::m_IionicMolality, MolalityVPSSTP::m_indexSolvent, HMWSoln::m_Lambda_nj, HMWSoln::m_lnActCoeffMolal_Unscaled, MolalityVPSSTP::m_molalities, HMWSoln::m_molalitiesCropped, HMWSoln::m_Mu_nnn, HMWSoln::m_Phi_IJ, HMWSoln::m_PhiPhi_IJ, HMWSoln::m_Phiprime_IJ, HMWSoln::m_Psi_ijk, Constituents::m_speciesCharge, HMWSoln::m_Theta_ij, MolalityVPSSTP::m_weightSolvent, MolalityVPSSTP::m_xmolSolventMIN, MAX, Phase::moleFraction(), Constituents::speciesName(), and State::temperature().

void s_updateScaling_pHScaling ( ) const [private]

Apply the current phScale to a set of activity Coefficients.

See the Eq3/6 Manual for a thorough discussion.

Definition at line 6374 of file HMWSoln.cpp.

References AssertTrace, Cantera::fvo_copy_dbl_1(), MolalityVPSSTP::m_indexCLM, HMWSoln::m_lnActCoeffMolal_Scaled, HMWSoln::m_lnActCoeffMolal_Unscaled, MolalityVPSSTP::m_pHScalingType, Constituents::m_speciesCharge, Cantera::PHSCALE_NBS, Cantera::PHSCALE_PITZER, and HMWSoln::s_NBS_CLM_lnMolalityActCoeff().

void s_updateScaling_pHScaling_dP ( ) const [private]

Apply the current phScale to a set of derivatives of the activity Coefficients wrt pressure.

See the Eq3/6 Manual for a thorough discussion of the need

Definition at line 6433 of file HMWSoln.cpp.

Referenced by HMWSoln::s_update_dlnMolalityActCoeff_dP().

void s_updateScaling_pHScaling_dT ( ) const [private]

Apply the current phScale to a set of derivatives of the activity Coefficients wrt temperature.

See the Eq3/6 Manual for a thorough discussion of the need

Definition at line 6394 of file HMWSoln.cpp.

References AssertTrace, Cantera::fvo_copy_dbl_1(), HMWSoln::m_dlnActCoeffMolaldT_Scaled, HMWSoln::m_dlnActCoeffMolaldT_Unscaled, MolalityVPSSTP::m_indexCLM, MolalityVPSSTP::m_pHScalingType, Constituents::m_speciesCharge, Cantera::PHSCALE_NBS, Cantera::PHSCALE_PITZER, and HMWSoln::s_NBS_CLM_dlnMolalityActCoeff_dT().

Referenced by HMWSoln::s_update_dlnMolalityActCoeff_dT().

void s_updateScaling_pHScaling_dT2 ( ) const [private]

Apply the current phScale to a set of 2nd derivatives of the activity Coefficients wrt temperature.

See the Eq3/6 Manual for a thorough discussion of the need

Definition at line 6414 of file HMWSoln.cpp.

References AssertTrace, Cantera::fvo_copy_dbl_1(), HMWSoln::m_d2lnActCoeffMolaldT2_Scaled, HMWSoln::m_d2lnActCoeffMolaldT2_Unscaled, MolalityVPSSTP::m_indexCLM, MolalityVPSSTP::m_pHScalingType, Constituents::m_speciesCharge, Cantera::PHSCALE_NBS, Cantera::PHSCALE_PITZER, and HMWSoln::s_NBS_CLM_d2lnMolalityActCoeff_dT2().

doublereal satPressure ( doublereal T ) const [virtual]

Get the saturation pressure for a given temperature.

Note the limitations of this function. Stability considerations concernting multiphase equilibrium are ignored in this calculation. Therefore, the call is made directly to the SS of water underneath. The object is put back into its original state at the end of the call.

Todo:: This is probably not implemented correctly. The stability of the salt should be added into this calculation. The underlying water model may be called to get the stability of the pure water solution, if needed.

Parameters:

T

Temperature (kelvin)

Reimplemented from ThermoPhase.

Definition at line 1367 of file HMWSoln.cpp.

References HMWSoln::m_waterSS, HMWSoln::pressure(), PDSS::satPressure(), PDSS::setState_TP(), and State::temperature().

virtual doublereal satTemperature ( doublereal p ) const [inline, virtual]

Return the saturation temperature given the pressure.

Parameters:

p

Pressure (Pa)

Reimplemented from ThermoPhase.

Definition at line 2016 of file HMWSoln.h.

References HMWSoln::err().

void saveSpeciesData	(	const int	k,
		const XML_Node *const	data
	)			`[inherited]`

Store a reference pointer to the XML tree containing the species data for this phase.

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 files importCTML.cpp and ThermoFactory.cpp.

This is used to access data needed to construct transport manager later.

For internal use only.

Parameters:

	k	Species index
	data	Pointer to the XML_Node data containing information about the species in the phase.

Definition at line 941 of file ThermoPhase.cpp.

References ThermoPhase::m_speciesData.

void saveState	(	int	lenstate,
		doublereal *	state
	)			const `[inherited]`

Write to array 'state' the current internal state.

Parameters:

	lenstate	length of the state array. Must be >= nSpecies() + 2
	state	output vector. Must be of length nSpecies() + 2 or greater.

Definition at line 144 of file Phase.cpp.

References State::density(), State::getMassFractions(), and State::temperature().

void saveState ( vector_fp & state ) const [inherited]

Save the current internal state of the phase.

Write to vector 'state' the current internal state.

Parameters:

state

output vector. Will be resized to nSpecies() + 2 on return.

Definition at line 140 of file Phase.cpp.

References Constituents::nSpecies().

void setConcentrations ( const doublereal *const conc ) [virtual, inherited]

Set the concentrations to the specified values within the phase.

We set the concentrations here and therefore we set the overall density of the phase. We hold the temperature constant during this operation. Therefore, we have possibly changed the pressure of the phase by calling this routine.

Parameters:

conc

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 in IdealSolidSolnPhase.

Definition at line 196 of file State.cpp.

References State::m_kk, State::m_mmw, State::m_molwts, State::m_y, State::m_ym, State::setDensity(), and State::stateMFChangeCalc().

Referenced by SurfPhase::setCoverages(), and SurfPhase::setCoveragesNoNorm().

void setDensity ( const doublereal rho ) [virtual]

Set the internally storred density (kg/m^3) of the phase.

Overwritten setDensity() function is necessary because of the underlying water model.

Todo:: Now have a compressible ss equation for liquid water. Therefore, this phase is compressible. May still want to change the independent variable however.

NOTE: This is an overwritten function from the State.h class

Parameters:

rho

Input density (kg/m^3).

Reimplemented from State.

Definition at line 833 of file HMWSoln.cpp.

References HMWSoln::density().

void setElectricPotential ( doublereal v ) [inline, inherited]

Set the electric potential of this phase (V).

This is used by classes InterfaceKinetics and EdgeKinetics to compute the rates of charge-transfer reactions, and in computing the electrochemical potentials of the species.

Each phase may have its own electric potential.

Parameters:

v

Input value of the electric potential in Volts

Reimplemented in IdealMolalSoln.

Definition at line 995 of file ThermoPhase.h.

References ThermoPhase::m_phi.

void setElementPotentials ( const vector_fp & lambda ) [inherited]

Stores the element potentials in the ThermoPhase object.

Called by function 'equilibrate' in ChemEquil.h to transfer the element potentials to this object after every successful equilibration routine. The element potentials are storred in their dimensionless forms, calculated by dividing by RT.

Parameters:

lambda

Input vector containing the element potentials. Length = nElements. Units are Joules/kmol.

Definition at line 993 of file ThermoPhase.cpp.

References Cantera::GasConstant, ThermoPhase::m_hasElementPotentials, ThermoPhase::m_lambdaRRT, Constituents::nElements(), and State::temperature().

void setID ( std::string id ) [inherited]

Set the string id for the phase.

Sets the id of the phase. The ID of the phase is originally set to the string name of the phase within the XML file. Generally, it refers to the individual model name that denotes the species, the thermo, and the reaction rate info.

Parameters:

id

String id of the phase

Definition at line 120 of file Phase.cpp.

References Phase::m_id.

void setIndex ( int m ) [inline, inherited]

For internal use only.

Set the index number. The Cantera interface library uses this method to set the index number to the location of the pointer to this object in the pointer array it maintains. Using this method for any other purpose will lead to unpredictable results if used in conjunction with the interface library.

Parameters:

m

Input the index number.

Reimplemented from Phase.

Definition at line 1998 of file ThermoPhase.h.

References ThermoPhase::m_index.

void setMassFractions ( const doublereal *const y ) [virtual, inherited]

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. There is no restriction on the sum of the mass fraction vector. Internally, the State object will normalize this vector before storring its contents. Length is m_kk.

Reimplemented in IdealSolidSolnPhase.

Definition at line 142 of file State.cpp.

References State::m_kk, State::m_mmw, State::m_rmolwts, State::m_y, State::m_ym, Cantera::scale(), and State::stateMFChangeCalc().

Referenced by Phase::setMassFractionsByName(), ThermoPhase::setState_PY(), Phase::setState_RY(), ThermoPhase::setState_TPY(), Phase::setState_TRY(), and Phase::setState_TY().

void setMassFractions_NoNorm ( const doublereal *const y ) [virtual, inherited]

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 in IdealSolidSolnPhase.

Definition at line 167 of file State.cpp.

References State::m_kk, State::m_mmw, State::m_rmolwts, State::m_y, State::m_ym, and State::stateMFChangeCalc().

Referenced by Phase::restoreState().

void setMassFractionsByName ( const std::string & x ) [inherited]

Set the species mass fractions by name.

Species not listed by name in x are set to zero.

Parameters:

x

String containing a composition map

Definition at line 204 of file Phase.cpp.

References Constituents::nSpecies(), Cantera::parseCompString(), Phase::setMassFractionsByName(), and Constituents::speciesName().

void setMassFractionsByName ( compositionMap & yMap ) [inherited]

Set the species mass fractions by name.

Parameters:

yMap map from species names to mass fraction values. Species not listed by name in yMap are set to zero.

Definition at line 193 of file Phase.cpp.

References Constituents::nSpecies(), State::setMassFractions(), and Constituents::speciesName().

Referenced by Phase::setMassFractionsByName(), ThermoPhase::setState_TPY(), Phase::setState_TRY(), and ThermoPhase::setStateFromXML().

void setMolalities ( const doublereal *const molal ) [inherited]

Set the molalities of the solutes in a phase.

Note, the entry for the solvent is not used. We are supplied with the molalities of all of the solute species. We then calculate the mole fractions of all species and update the ThermoPhase object.

$m_i = \frac{X_i}{M_o/1000 * X_{o,p}}$

where

is the molecular weight of the solvent
is the mole fraction of the solvent
is the mole fraction of the solute.
$X_{o,p} = \max(X_o^{min}, X_o)$
$X_o^{min}$ = minimum mole fraction of solvent allowed in the denominator.

The formulas for calculating mole fractions are

$L^{sum} = \frac{1}{\tilde{M}_o X_o} = \frac{1}{\tilde{M}_o} + \sum_{i\ne o} m_i$

Then,

$X_o = \frac{1}{\tilde{M}_o L^{sum}}$

$X_i = \frac{m_i}{L^{sum}}$

It is currently an error if the solvent mole fraction is attempted to be set to a value lower than $X_o^{min}$ .

Parameters:

molal

Input vector of molalities. Length: m_kk.

Definition at line 268 of file MolalityVPSSTP.cpp.

References MolalityVPSSTP::calcMolalities(), DATA_PTR, MolalityVPSSTP::m_indexSolvent, Phase::m_kk, MolalityVPSSTP::m_Mnaught, MolalityVPSSTP::m_molalities, and State::setMoleFractions().

Referenced by MolalityVPSSTP::setState_TPM().

void setMolalitiesByName ( const std::string & name ) [inherited]

Set the molalities of a phase.

Set the molalities of the solutes in a phase. Note, the entry for the solvent is not used.

Parameters:

name

String containing the information for a composition map.

Definition at line 391 of file MolalityVPSSTP.cpp.

References Constituents::nSpecies(), Cantera::parseCompString(), MolalityVPSSTP::setMolalitiesByName(), and Constituents::speciesName().

void setMolalitiesByName ( compositionMap & xMap ) [inherited]

Set the molalities of a phase.

Set the molalities of the solutes in a phase. Note, the entry for the solvent is not used.

Parameters:

xMap

Composition Map containing the molalities.

Definition at line 305 of file MolalityVPSSTP.cpp.

References MolalityVPSSTP::calcMolalities(), Constituents::charge(), DATA_PTR, State::getMoleFractions(), MolalityVPSSTP::m_indexSolvent, MolalityVPSSTP::m_Mnaught, MolalityVPSSTP::m_xmolSolventMIN, Cantera::max(), Constituents::nSpecies(), State::setMoleFractions(), and Constituents::speciesName().

Referenced by MolalityVPSSTP::setMolalitiesByName(), MolalityVPSSTP::setState_TPM(), and MolalityVPSSTP::setStateFromXML().

void setMolarDensity ( const doublereal conc ) [virtual]

Set the internally storred molar density (kmol/m^3) for the phase.

Overwritten setMolarDensity() function is necessary because of the underlying water model.

This function will now throw an error condition if the input isn't exactly equal to the current molar density.

NOTE: This is a virtual function overwritten from the State.h class

Parameters:

conc

Input molar density (kmol/m^3).

Reimplemented from State.

Definition at line 851 of file HMWSoln.cpp.

void setMolecularWeight	(	const int	k,
		const double	mw
	)			`[inline, protected, inherited]`

Set the molecular weight of a single species to a given value.

Parameters:

	k	id of the species
	mw	Molecular Weight (kg kmol-1)

Definition at line 385 of file State.h.

References State::m_molwts, and State::m_rmolwts.

Referenced by WaterSSTP::initThermoXML().

void setMoleFractions ( const doublereal *const x ) [virtual, inherited]

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. There is no restriction on the sum of the mole fraction vector. Internally, the State object will normalize this vector before storring its contents. Length is m_kk.

Reimplemented in IdealSolidSolnPhase.

Definition at line 102 of file State.cpp.

References Cantera::dot(), State::m_kk, State::m_mmw, State::m_molwts, State::m_y, State::m_ym, and State::stateMFChangeCalc().

Referenced by SingleSpeciesTP::initThermo(), WaterSSTP::initThermoXML(), MolalityVPSSTP::setMolalities(), MolalityVPSSTP::setMolalitiesByName(), Phase::setMoleFractionsByName(), ThermoPhase::setState_PX(), Phase::setState_RX(), Phase::setState_TNX(), ThermoPhase::setState_TPX(), Phase::setState_TRX(), and Phase::setState_TX().

void setMoleFractions_NoNorm ( const doublereal *const x ) [virtual, inherited]

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 in IdealSolidSolnPhase.

Definition at line 115 of file State.cpp.

References Cantera::dot(), State::m_kk, State::m_mmw, State::m_molwts, State::m_y, State::m_ym, and State::stateMFChangeCalc().

void setMoleFractionsByName ( const std::string & x ) [inherited]

Set the mole fractions of a group of species by name.

The string x is in the form of a composition map Species which are not listed by name in the composition map are set to zero.

Parameters:

x

string x in the form of a composition map

Definition at line 177 of file Phase.cpp.

References Constituents::nSpecies(), Cantera::parseCompString(), Phase::setMoleFractionsByName(), and Constituents::speciesName().

void setMoleFractionsByName ( compositionMap & xMap ) [inherited]

Set the species mole fractions by name.

Parameters:

xMap map from species names to mole fraction values. Species not listed by name in xMap are set to zero.

Definition at line 166 of file Phase.cpp.

References Constituents::nSpecies(), State::setMoleFractions(), and Constituents::speciesName().

Referenced by Phase::setMoleFractionsByName(), ThermoPhase::setState_TPX(), Phase::setState_TRX(), and ThermoPhase::setStateFromXML().

void setMoleFSolventMin ( doublereal xmolSolventMIN ) [inherited]

Sets the minimum mole fraction in the molality formulation.

Note the molality formulation is singular in the limit that the solvent mole fraction goes to zero. Numerically, how this limit is treated and resolved is an ongoing issue within Cantera.

Parameters:

xmolSolventMIN

Input double containing the minimum mole fraction

Definition at line 188 of file MolalityVPSSTP.cpp.

References MolalityVPSSTP::m_xmolSolventMIN.

Referenced by IdealMolalSoln::initThermoXML(), and HMWSoln::initThermoXML().

void setName ( std::string nm ) [inherited]

Sets the string name for the phase.

Sets the name of the phase. The name of the phase is originally set to the string name of the phase within the XML file. Generally, it refers to the individual model name that denotes the species, the thermo, and the reaction rate info. It may also refer more specifically to a location within the domain.

Parameters:

nm

String name of the phase

Definition at line 128 of file Phase.cpp.

References Phase::m_name.

void setNDim ( int ndim ) [inline, inherited]

Set the number of spatial dimensions (1, 2, or 3).

The number of spatial dimensions is used for vector involving directions.

Parameters:

ndim

Input number of dimensions.

Definition at line 484 of file Phase.h.

References Phase::m_ndim.

Referenced by EdgePhase::EdgePhase(), EdgePhase::operator=(), and SurfPhase::SurfPhase().

void setParameters	(	int	n,
		doublereal *const	c
	)			`[virtual]`

Set the equation of state parameters.

For internal use only.

The number and meaning of these depends on the subclass.

Parameters:

	n	number of parameters
	c	array of n coefficients

Reimplemented from ThermoPhase.

Definition at line 1337 of file HMWSoln.cpp.

void setParametersFromXML ( const XML_Node & eosdata ) [virtual]

Set equation of state parameter values from XML entries.

This method is called by function importPhase in file importCTML.cpp 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.

Parameters:

eosdata

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

Reimplemented from VPStandardStateTP.

Definition at line 1356 of file HMWSoln.cpp.

void setpHScale ( const int pHscaleType ) [inherited]

Set the pH scale, which determines the scale for single-ion activity coefficients.

Single ion activity coefficients are not unique in terms of the representing actual measureable quantities.

Parameters:

pHscaleType

Integer representing the pHscale

Definition at line 139 of file MolalityVPSSTP.cpp.

References Cantera::int2str(), MolalityVPSSTP::m_pHScalingType, Cantera::PHSCALE_NBS, and Cantera::PHSCALE_PITZER.

void setPressure ( doublereal p ) [virtual]

Set the internally storred 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 VPStandardStateTP.

Definition at line 758 of file HMWSoln.cpp.

void setReferenceComposition ( const doublereal *const x ) [virtual, inherited]

Sets the reference composition.

Parameters:

x

Mole fraction vector to set the reference composition to. If this is zero, then the reference mole fraction is set to the current mole fraction vector.

Definition at line 891 of file ThermoPhase.cpp.

References DATA_PTR, State::getMoleFractions(), Phase::m_kk, and ThermoPhase::xMol_Ref.

Referenced by ThermoPhase::initThermoXML().

void setSolvent ( int k ) [inherited]

This routine sets the index number of the solvent for the phase.

Note, having a solvent is a precursor to many things having to do with molality.

Parameters:

k

the solvent index number

Definition at line 164 of file MolalityVPSSTP.cpp.

References AssertThrowMsg, MolalityVPSSTP::m_indexSolvent, Phase::m_kk, MolalityVPSSTP::m_Mnaught, MolalityVPSSTP::m_weightSolvent, and Constituents::molecularWeight().

Referenced by MolalityVPSSTP::initThermo(), MolalityVPSSTP::initThermoXML(), and HMWSoln::initThermoXML().

void setSpeciesThermo ( SpeciesThermo * spthermo ) [inline, inherited]

Install a species thermodynamic property manager.

The species thermodynamic property manager computes properties of the pure species for use in constructing solution properties. It is meant for internal use, and some classes derived from ThermoPhase may not use any species thermodynamic property manager. This method is called by function importPhase() in importCTML.cpp.

Parameters:

spthermo

input pointer to the species thermodynamic property manager.

For internal use only.

Definition at line 1887 of file ThermoPhase.h.

References ThermoPhase::m_spthermo.

Referenced by VPSSMgrFactory::newVPSSMgr().

void setState_HP	(	doublereal	h,
		doublereal	p,
		doublereal	tol = `1.e-4`
	)			`[virtual, inherited]`

Set the internally storred specific enthalpy (J/kg) and pressure (Pa) of the phase.

Parameters:

	h	Specific enthalpy (J/kg)
	p	Pressure (Pa)
	tol	Optional parameter setting the tolerance of the calculation. Defaults to 1.0E-4

Reimplemented in PureFluidPhase, and SingleSpeciesTP.

Definition at line 238 of file ThermoPhase.cpp.

References ThermoPhase::setState_HPorUV().

virtual void setState_Psat	(	doublereal	p,
		doublereal	x
	)			`[inline, virtual]`

Set the state to a saturated system at a particular pressure.

Parameters:

	p	Pressure (Pa)
	x	Fraction of vapor

Reimplemented from ThermoPhase.

Definition at line 2045 of file HMWSoln.h.

References HMWSoln::err().

void setState_PX	(	doublereal	p,
		doublereal *	x
	)			`[inherited]`

Set the pressure (Pa) and mole fractions.

Note, the mole fractions are set first before the pressure is set. Setting the pressure may involve the solution of a nonlinear equation.

Parameters:

	p	Pressure (Pa)
	x	Vector of mole fractions. Length is equal to m_kk.

Reimplemented in SingleSpeciesTP.

Definition at line 230 of file ThermoPhase.cpp.

References State::setMoleFractions(), and ThermoPhase::setPressure().

Referenced by IdealSolnGasVPSS::setToEquilState(), IdealSolidSolnPhase::setToEquilState(), and IdealGasPhase::setToEquilState().

void setState_PY	(	doublereal	p,
		doublereal *	y
	)			`[inherited]`

Set the internally storred pressure (Pa) and mass fractions.

Note, the temperature is held constant during this operation. Note, the mass fractions are set first before the pressure is set. Setting the pressure may involve the solution of a nonlinear equation.

Parameters:

	p	Pressure (Pa)
	y	Vector of mass fractions. Length is equal to m_kk.

Reimplemented in SingleSpeciesTP.

Definition at line 234 of file ThermoPhase.cpp.

References State::setMassFractions(), and ThermoPhase::setPressure().

void setState_RX	(	doublereal	rho,
		doublereal *	x
	)			`[inherited]`

Set the density (kg/m^3) and mole fractions.

Parameters:

	rho	Density (kg/m^3)
	x	vector of species mole fractions. Length is equal to m_kk

Definition at line 259 of file Phase.cpp.

References State::setDensity(), and State::setMoleFractions().

void setState_RY	(	doublereal	rho,
		doublereal *	y
	)			`[inherited]`

Set the density (kg/m^3) and mass fractions.

Parameters:

	rho	Density (kg/m^3)
	y	vector of species mass fractions. Length is equal to m_kk

Definition at line 264 of file Phase.cpp.

References State::setDensity(), and State::setMassFractions().

void setState_SP	(	doublereal	s,
		doublereal	p,
		doublereal	tol = `1.e-4`
	)			`[virtual, inherited]`

Set the specific entropy (J/kg/K) and pressure (Pa).

This function fixes the internal state of the phase so that the specific entropy and the pressure have the value of the input parameters.

Parameters:

	s	specific entropy (J/kg/K)
	p	specific pressure (Pa).
	tol	Optional parameter setting the tolerance of the calculation. Defaults to 1.0E-4

Reimplemented in PureFluidPhase, and SingleSpeciesTP.

Definition at line 512 of file ThermoPhase.cpp.

References ThermoPhase::setState_SPorSV().

void setState_SV	(	doublereal	s,
		doublereal	v,
		doublereal	tol = `1.e-4`
	)			`[virtual, inherited]`

Set the specific entropy (J/kg/K) and specific volume (m^3/kg).

This function fixes the internal state of the phase so that the specific entropy and specific volume have the value of the input parameters.

Parameters:

	s	specific entropy (J/kg/K)
	v	specific volume (m^3/kg).
	tol	Optional parameter setting the tolerance of the calculation. Defaults to 1.0E-4

Reimplemented in PureFluidPhase, and SingleSpeciesTP.

Definition at line 517 of file ThermoPhase.cpp.

References ThermoPhase::setState_SPorSV().

void setState_TNX	(	doublereal	t,
		doublereal	n,
		const doublereal *	x
	)			`[inherited]`

Set the internally storred temperature (K), molar density (kmol/m^3), and mole fractions.

Note, the mole fractions are always set first, before the molar density

Parameters:

	t	Temperature in kelvin
	n	molar density (kmol/m^3)
	x	vector of species mole fractions. Length is equal to m_kk

Definition at line 220 of file Phase.cpp.

References State::setMolarDensity(), State::setMoleFractions(), and State::setTemperature().

void setState_TP	(	doublereal	t,
		doublereal	p
	)			`[virtual]`

Set the temperature (K) and pressure (Pa).

Set the temperature and pressure.

Parameters:

	t	Temperature (K)
	p	Pressure (Pa)

Reimplemented from VPStandardStateTP.

Definition at line 870 of file HMWSoln.cpp.

Referenced by HMWSoln::calcDensity().

void setState_TPM	(	doublereal	t,
		doublereal	p,
		const std::string &	m
	)			`[inherited]`

Set the temperature (K), pressure (Pa), and molalities.

Parameters:

	t	Temperature (K)
	p	Pressure (Pa)
	m	String which gets translated into a composition map for the molalities of the solutes.

Definition at line 623 of file MolalityVPSSTP.cpp.

References MolalityVPSSTP::setMolalitiesByName(), and VPStandardStateTP::setState_TP().

void setState_TPM	(	doublereal	t,
		doublereal	p,
		compositionMap &	m
	)			`[inherited]`

Set the temperature (K), pressure (Pa), and molalities.

Parameters:

	t	Temperature (K)
	p	Pressure (Pa)
	m	compositionMap containing the molalities

Definition at line 615 of file MolalityVPSSTP.cpp.

References MolalityVPSSTP::setMolalitiesByName(), and VPStandardStateTP::setState_TP().

void setState_TPM	(	doublereal	t,
		doublereal	p,
		const doublereal *const	molalities
	)			`[inherited]`

Set the temperature (K), pressure (Pa), and molalities (gmol kg-1) of the solutes.

Parameters:

	t	Temperature (K)
	p	Pressure (Pa)
	molalities	Input vector of molalities of the solutes. Length: m_kk.

Definition at line 606 of file MolalityVPSSTP.cpp.

References MolalityVPSSTP::setMolalities(), and VPStandardStateTP::setState_TP().

void setState_TPX	(	doublereal	t,
		doublereal	p,
		const std::string &	x
	)			`[inherited]`

Set the temperature (K), pressure (Pa), and mole fractions.

Note, the mole fractions are set first before the pressure is set. Setting the pressure may involve the solution of a nonlinear equation.

Parameters:

	t	Temperature (K)
	p	Pressure (Pa)
	x	String containing a composition map of the mole fractions. Species not in the composition map are assumed to have zero mole fraction

Reimplemented in SingleSpeciesTP.

Definition at line 186 of file ThermoPhase.cpp.

References Constituents::nSpecies(), Cantera::parseCompString(), Phase::setMoleFractionsByName(), ThermoPhase::setPressure(), State::setTemperature(), and Constituents::speciesName().

void setState_TPX	(	doublereal	t,
		doublereal	p,
		compositionMap &	x
	)			`[inherited]`

Set the temperature (K), pressure (Pa), and mole fractions.

Note, the mole fractions are set first before the pressure is set. Setting the pressure may involve the solution of a nonlinear equation.

Parameters:

	t	Temperature (K)
	p	Pressure (Pa)
	x	Composition map of mole fractions. Species not in the composition map are assumed to have zero mole fraction

Reimplemented in SingleSpeciesTP.

Definition at line 181 of file ThermoPhase.cpp.

References Phase::setMoleFractionsByName(), ThermoPhase::setPressure(), and State::setTemperature().

void setState_TPX	(	doublereal	t,
		doublereal	p,
		const doublereal *	x
	)			`[inherited]`

Set the temperature (K), pressure (Pa), and mole fractions.

Note, the mole fractions are set first before the pressure is set. Setting the pressure may involve the solution of a nonlinear equation.

Parameters:

	t	Temperature (K)
	p	Pressure (Pa)
	x	Vector of mole fractions. Length is equal to m_kk.

Reimplemented in SingleSpeciesTP.

Definition at line 176 of file ThermoPhase.cpp.

References State::setMoleFractions(), ThermoPhase::setPressure(), and State::setTemperature().

Referenced by MultiPhase::setMoles(), and MultiPhase::setPhaseMoleFractions().

void setState_TPY	(	doublereal	t,
		doublereal	p,
		const std::string &	y
	)			`[inherited]`

Set the internally storred temperature (K), pressure (Pa), and mass fractions of the phase.

Note, the mass fractions are set first before the pressure is set. Setting the pressure may involve the solution of a nonlinear equation.

Parameters:

	t	Temperature (K)
	p	Pressure (Pa)
	y	String containing a composition map of the mass fractions. Species not in the composition map are assumed to have zero mass fraction

Reimplemented in SingleSpeciesTP.

Definition at line 211 of file ThermoPhase.cpp.

References Constituents::nSpecies(), Cantera::parseCompString(), Phase::setMassFractionsByName(), ThermoPhase::setPressure(), State::setTemperature(), and Constituents::speciesName().

void setState_TPY	(	doublereal	t,
		doublereal	p,
		compositionMap &	y
	)			`[inherited]`

Set the internally storred temperature (K), pressure (Pa), and mass fractions of the phase.

Note, the mass fractions are set first before the pressure is set. Setting the pressure may involve the solution of a nonlinear equation.

Parameters:

	t	Temperature (K)
	p	Pressure (Pa)
	y	Composition map of mass fractions. Species not in the composition map are assumed to have zero mass fraction

Reimplemented in SingleSpeciesTP.

Definition at line 206 of file ThermoPhase.cpp.

References Phase::setMassFractionsByName(), ThermoPhase::setPressure(), and State::setTemperature().

void setState_TPY	(	doublereal	t,
		doublereal	p,
		const doublereal *	y
	)			`[inherited]`

Set the internally storred temperature (K), pressure (Pa), and mass fractions of the phase.

Note, the mass fractions are set first before the pressure is set. Setting the pressure may involve the solution of a nonlinear equation.

Parameters:

	t	Temperature (K)
	p	Pressure (Pa)
	y	Vector of mass fractions. Length is equal to m_kk.

Reimplemented in SingleSpeciesTP.

Definition at line 201 of file ThermoPhase.cpp.

References State::setMassFractions(), ThermoPhase::setPressure(), and State::setTemperature().

void setState_TR	(	doublereal	t,
		doublereal	rho
	)			`[inherited]`

Set the internally storred temperature (K) and density (kg/m^3).

Set the temperature (K) and density (kg/m^3).

Parameters:

	t	Temperature in kelvin
	rho	Density (kg/m^3)

Definition at line 244 of file Phase.cpp.

References State::setDensity(), and State::setTemperature().

void setState_TRX	(	doublereal	t,
		doublereal	dens,
		compositionMap &	x
	)			`[inherited]`

Set the internally storred temperature (K), density, and mole fractions.

Set the temperature (K), density (kg/m^3), and mole fractions.

Note, the mole fractions are always set first, before the density

Parameters:

	t	Temperature in kelvin
	dens	Density (kg/m^3)
	x	Composition Map containing the mole fractions. Species not included in the map are assumed to have a zero mole fraction.

Definition at line 226 of file Phase.cpp.

References State::setDensity(), Phase::setMoleFractionsByName(), and State::setTemperature().

void setState_TRX	(	doublereal	t,
		doublereal	dens,
		const doublereal *	x
	)			`[inherited]`

Set the internally storred temperature (K), density, and mole fractions.

Set the temperature (K), density (kg/m^3), and mole fractions.

Note, the mole fractions are always set first, before the density

Parameters:

	t	Temperature in kelvin
	dens	Density (kg/m^3)
	x	vector of species mole fractions. Length is equal to m_kk

Definition at line 215 of file Phase.cpp.

References State::setDensity(), State::setMoleFractions(), and State::setTemperature().

void setState_TRY	(	doublereal	t,
		doublereal	dens,
		compositionMap &	y
	)			`[inherited]`

Set the internally storred temperature (K), density, and mass fractions.

Set the temperature (K), density (kg/m^3), and mass fractions.

Note, the mass fractions are always set first, before the density

Parameters:

	t	Temperature in kelvin
	dens	Density (kg/m^3)
	y	Composition Map containing the mass fractions. Species not included in the map are assumed to have a zero mass fraction.

Definition at line 238 of file Phase.cpp.

References State::setDensity(), Phase::setMassFractionsByName(), and State::setTemperature().

void setState_TRY	(	doublereal	t,
		doublereal	dens,
		const doublereal *	y
	)			`[inherited]`

Set the internally storred temperature (K), density, and mass fractions.

Set the temperature (K), density (kg/m^3), and mass fractions.

Note, the mass fractions are always set first, before the density

Parameters:

	t	Temperature in kelvin
	dens	Density (kg/m^3)
	y	vector of species mass fractions. Length is equal to m_kk

Definition at line 232 of file Phase.cpp.

References State::setDensity(), State::setMassFractions(), and State::setTemperature().

virtual void setState_Tsat	(	doublereal	t,
		doublereal	x
	)			`[inline, virtual]`

Set the state to a saturated system at a particular temperature.

Parameters:

	t	Temperature (kelvin)
	x	Fraction of vapor

Reimplemented from ThermoPhase.

Definition at line 2041 of file HMWSoln.h.

References HMWSoln::err().

void setState_TX	(	doublereal	t,
		doublereal *	x
	)			`[inherited]`

Set the internally storred temperature (K) and mole fractions.

Set the temperature (K) and mole fractions.

Parameters:

	t	Temperature in kelvin
	x	vector of species mole fractions. Length is equal to m_kk

Definition at line 249 of file Phase.cpp.

References State::setMoleFractions(), and State::setTemperature().

void setState_TY	(	doublereal	t,
		doublereal *	y
	)			`[inherited]`

Set the internally storred temperature (K) and mass fractions.

Set the temperature (K) and mass fractions.

Parameters:

	t	Temperature in kelvin
	y	vector of species mass fractions. Length is equal to m_kk

Definition at line 254 of file Phase.cpp.

References State::setMassFractions(), and State::setTemperature().

void setState_UV	(	doublereal	u,
		doublereal	v,
		doublereal	tol = `1.e-4`
	)			`[virtual, inherited]`

Set the specific internal energy (J/kg) and specific volume (m^3/kg).

This function fixes the internal state of the phase so that the specific internal energy and specific volume have the value of the input parameters.

Parameters:

	u	specific internal energy (J/kg)
	v	specific volume (m^3/kg).
	tol	Optional parameter setting the tolerance of the calculation. Defaults to 1.0E-4

Reimplemented in PureFluidPhase, and SingleSpeciesTP.

Definition at line 243 of file ThermoPhase.cpp.

References ThermoPhase::setState_HPorUV().

void setStateFromXML ( const XML_Node & state ) [virtual, inherited]

Set equation of state parameter values from XML entries.

This method is called by function importPhase() in file importCTML.cpp 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.

The MolalityVPSSTP object defines a new method for setting the concentrations of a phase. The new method is defined by a block called "soluteMolalities". If this block is found, the concentrations within that phase are set to the "name":"molalities pairs found within that XML block. The solvent concentration is then set to everything else.

The function first calls the overloaded function , VPStandardStateTP::setStateFromXML(), to pick up the parent class behavior.

usage: Overloaded functions should call this function before carrying out their own behavior.

Parameters:

state

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

Reimplemented from ThermoPhase.

Definition at line 590 of file MolalityVPSSTP.cpp.

References ctml::getChildValue(), ctml::getFloat(), XML_Node::hasChild(), MolalityVPSSTP::setMolalitiesByName(), and VPStandardStateTP::setPressure().

Referenced by IdealMolalSoln::initThermoXML(), and DebyeHuckel::initThermoXML().

void setTemperature ( const doublereal temp ) [virtual]

Set the temperature (K).

Overwritten setTemperature(double) from State.h. This function sets the temperature, and makes sure that the value propagates to underlying objects, such as the water standard state model.

Todo:: Make State::setTemperature a virtual function

Parameters:

temp

Temperature in kelvin

Reimplemented from VPStandardStateTP.

Definition at line 861 of file HMWSoln.cpp.

virtual void setToEquilState ( const doublereal * lambda_RT ) [inline, virtual]

This method is used by the ChemEquil equilibrium solver.

It sets the state such that the chemical potentials satisfy

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

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

Parameters:

lambda_RT

Input vector of dimensionless element potentials The length is equal to nElements().

Reimplemented from MolalityVPSSTP.

Definition at line 1947 of file HMWSoln.h.

References HMWSoln::err(), and VPStandardStateTP::updateStandardStateThermo().

void setVPSSMgr ( VPSSMgr * vp_ptr ) [inherited]

set the VPSS Mgr

Parameters:

vp_ptr

Pointer to the manager

Definition at line 362 of file VPStandardStateTP.cpp.

References VPStandardStateTP::m_VPSS_ptr.

doublereal size ( int k ) const [inline, inherited]

This routine returns the size of species k.

Parameters:

k

index of the species

Returns:: Returns the size of the species. Units are meters.

Definition at line 309 of file Constituents.h.

References Constituents::m_speciesSize.

Referenced by IdealSolidSolnPhase::constructPhaseXML(), IdealMolalSoln::constructPhaseXML(), HMWSoln::constructPhaseXML(), DebyeHuckel::constructPhaseXML(), SurfPhase::getCoverages(), SurfPhase::initThermo(), IdealMolalSoln::initThermoXML(), SurfPhase::setCoverages(), SurfPhase::setCoveragesNoNorm(), and SurfPhase::standardConcentration().

int solventIndex ( ) const [inherited]

Returns the solvent index.

Definition at line 179 of file MolalityVPSSTP.cpp.

References MolalityVPSSTP::m_indexSolvent.

const std::vector< const XML_Node * > & speciesData ( ) const [inherited]

Return a pointer to the vector of XML nodes containing the species data for this phase.

Return a pointer to the XML tree containing the species data for this phase.

Definition at line 950 of file ThermoPhase.cpp.

References Phase::m_kk, and ThermoPhase::m_speciesData.

Referenced by MineralEQ3::initThermoXML(), HMWSoln::initThermoXML(), and DebyeHuckel::initThermoXML().

bool speciesFrozen ( ) [inline, inherited]

True if freezeSpecies has been called.

Definition at line 318 of file Constituents.h.

References Constituents::m_speciesFrozen.

int speciesIndex ( std::string name ) const [inherited]

Index of species named 'name'.

The first species added will have index 0, and the last one index nSpecies() - 1.

Parameters:

name

String name of the species

Returns:: Returns the index of the species.

Definition at line 414 of file Constituents.cpp.

References Constituents::m_speciesNames.

Referenced by HMWSoln::HMWSoln(), HMWSoln::initThermoXML(), DebyeHuckel::initThermoXML(), Kinetics::kineticsSpeciesIndex(), Phase::massFraction(), Phase::moleFraction(), HMWSoln::readXMLBinarySalt(), HMWSoln::readXMLLambdaNeutral(), HMWSoln::readXMLMunnnNeutral(), HMWSoln::readXMLPsiCommonAnion(), HMWSoln::readXMLPsiCommonCation(), HMWSoln::readXMLThetaAnion(), HMWSoln::readXMLThetaCation(), HMWSoln::readXMLZetaCation(), MolalityVPSSTP::report(), and Kinetics::speciesPhase().

double speciesMolarVolume ( int k ) const

Report the molar volume of species k.

units - $ m^3 kmol^-1 $

Parameters:

k

species index

Deprecated:: The getPartialMolarVolumes() expression is more precise.

Definition at line 1383 of file HMWSoln.cpp.

string speciesName ( int k ) const [inherited]

Name of the species with index k.

Parameters:

k

index of the species

Definition at line 434 of file Constituents.cpp.

References Constituents::m_speciesNames, and Constituents::nSpecies().

Referenced by MolalityVPSSTP::findCLMIndex(), Phase::getMoleFractionsByName(), MultiPhase::init(), IdealMolalSoln::initThermoXML(), HMWSoln::initThermoXML(), DebyeHuckel::initThermoXML(), Kinetics::kineticsSpeciesName(), HMWSoln::readXMLBinarySalt(), ThermoPhase::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), vcs_MultiPhaseEquil::reportCSV(), HMWSoln::s_updatePitzer_d2lnMolalityActCoeff_dT2(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dP(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dT(), HMWSoln::s_updatePitzer_lnMolalityActCoeff(), SurfPhase::setCoveragesByName(), Phase::setMassFractionsByName(), MolalityVPSSTP::setMolalitiesByName(), Phase::setMoleFractionsByName(), ThermoPhase::setState_TPX(), and ThermoPhase::setState_TPY().

const vector< string > & speciesNames ( ) const [inherited]

Return a const referernce to the vector of species names.

Definition at line 447 of file Constituents.cpp.

References Constituents::m_speciesNames.

Referenced by PDSS_SSVol::constructPDSSFile(), PDSS_HKFT::constructPDSSFile(), PDSS_ConstVol::constructPDSSFile(), VPSSMgr_Water_HKFT::initThermoXML(), VPSSMgr_Water_ConstVol::initThermoXML(), VPSSMgr_ConstVol::initThermoXML(), IdealSolidSolnPhase::initThermoXML(), IdealMolalSoln::initThermoXML(), HMWSoln::initThermoXML(), and DebyeHuckel::initThermoXML().

SpeciesThermo& speciesThermo ( ) [inline]

Return a reference to the species thermodynamic property manager.

Todo:: This method will fail if no species thermo manager has been installed.

Reimplemented from ThermoPhase.

Definition at line 2063 of file HMWSoln.h.

References ThermoPhase::m_spthermo.

doublereal standardConcentration ( int k = 0 ) const [virtual]

Return the standard concentration for the kth species.

The standard concentration $ C^0_k $ used to normalize the activity (i.e., generalized) concentration for use

We have set the standard concentration for all solute species in this phase equal to the default concentration of the solvent at the system temperature and pressure multiplied by Mnaught (kg solvent / gmol solvent). The solvent standard concentration is just equal to its standard state concentration.

$C_j^0 = C^o_o \tilde{M}_o \quad and C_o^0 = C^o_o$

The consequence of this is that the standard concentrations have unequal units between the solvent and the solute. However, both the solvent and the solute activity concentrations will have the same units of kmol kg^-3.

This means that the kinetics operator essentially works on an generalized concentration basis (kmol / m3), with units for the kinetic rate constant specified as if all reactants (solvent or solute) are on a concentration basis (kmol /m3). The concentration will be modified by the activity coefficients.

For example, a bulk-phase binary reaction between liquid solute species j and k, producing a new liquid solute species l would have the following equation for its rate of progress variable, $ R^1 $ , which has units of kmol m-3 s-1.

$R^1 = k^1 C_j^a C_k^a = k^1 (C^o_o \tilde{M}_o a_j) (C^o_o \tilde{M}_o a_k)$

where

$C_j^a = C^o_o \tilde{M}_o a_j \quad and \quad C_k^a = C^o_o \tilde{M}_o a_k$

$ C_j^a $ is the activity concentration of species j, and $ C_k^a $ is the activity concentration of species k. $ C^o_o $ is the concentration of water at 298 K and 1 atm. $\tilde{M}_o$ has units of kg solvent per gmol solvent and is equal to

$\tilde{M}_o = \frac{M_o}{1000}$

$ a_j $ is the activity of species j at the current temperature and pressure and concentration of the liquid phase is given by the molality based activity coefficient multiplied by the molality of the jth species.

$a_j = \gamma_j^\triangle m_j = \gamma_j^\triangle \frac{n_j}{\tilde{M}_o n_o}$

$k^1 $ has units of m³ kmol^-1 s^-1.

Therefore the generalized activity concentration of a solute species has the following form

$C_j^a = C^o_o \frac{\gamma_j^\triangle n_j}{n_o}$

The generalized activity concentration of the solvent has the same units, but its a simpler form

$C_o^a = C^o_o a_o$

Parameters:

k

Optional parameter indicating the species. The default is to assume this refers to species 0.

Returns:: Returns the standard Concentration in units of m³ kmol^-1.

Parameters:

k

Species index

Reimplemented from MolalityVPSSTP.

Definition at line 946 of file HMWSoln.cpp.

References DATA_PTR, VPStandardStateTP::getStandardVolumes(), MolalityVPSSTP::m_indexSolvent, MolalityVPSSTP::m_Mnaught, and HMWSoln::m_tmpV.

Referenced by HMWSoln::getActivityConcentrations().

int standardStateConvention ( ) const [virtual, inherited]

This method returns the convention used in specification of the standard state, of which there are currently two, temperature based, and variable pressure based.

Currently, there are two standard state conventions:

Temperature-based activities cSS_CONVENTION_TEMPERATURE 0
- default

Variable Pressure and Temperature -based activities cSS_CONVENTION_VPSS 1

Reimplemented from ThermoPhase.

Definition at line 169 of file VPStandardStateTP.cpp.

References Cantera::cSS_CONVENTION_VPSS.

void stateMFChangeCalc ( bool forceChange = false ) [inline, inherited]

Every time the mole fractions have changed, this routine will increment the stateMFNumber.

Parameters:

forceChange

If this is true then the stateMFNumber always changes. This defaults to false.

Definition at line 31 of file State.cpp.

References State::m_stateNum.

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

int stateMFNumber ( ) const [inline, inherited]

Return the state number.

Return the State Mole Fraction Number.

Definition at line 445 of file State.h.

References State::m_stateNum.

doublereal sum_xlogQ ( doublereal *const Q ) const [inherited]

Evaluate $\sum_k X_k \log Q_k$ .

Parameters:

Q

Vector of length m_kk to take the log average of

Returns:: Returns the indicated sum.

Definition at line 188 of file State.cpp.

References State::m_mmw, and State::m_ym.

doublereal sum_xlogx ( ) const [inherited]

Evaluate $\sum_k X_k \log X_k$ .

Returns:: returns the indicated sum. units are dimensionless.

Definition at line 184 of file State.cpp.

References State::m_mmw, and State::m_ym.

Referenced by IdealSolnGasVPSS::entropy_mole(), IdealSolidSolnPhase::entropy_mole(), IdealGasPhase::entropy_mole(), and IdealSolidSolnPhase::gibbs_mole().

doublereal temperature ( ) const [inline, inherited]

Temperature (K).

Definition at line 309 of file State.h.

References State::m_temp.

doublereal thermalExpansionCoeff ( ) const [virtual]

The thermal expansion coefficient.

Units: 1/K. The thermal expansion coefficient is defined as

$\beta = \frac{1}{v}\left(\frac{\partial v}{\partial T}\right)_P$

Reimplemented from ThermoPhase.

Definition at line 802 of file HMWSoln.cpp.

virtual void updateDensity ( ) [inline, virtual, inherited]

Deprecated:

Definition at line 971 of file ThermoPhase.h.

References Cantera::deprecatedMethod().

void updateStandardStateThermo ( ) const [virtual, inherited]

Updates the standard state thermodynamic functions at the current T and P of the solution.

If m_useTmpStandardStateStorage is true, this function must be called for every call to functions in this class. It checks to see whether the temperature or pressure has changed and thus the ss thermodynamics functions for all of the species must be recalculated.

This function is responsible for updating the following internal members, when m_useTmpStandardStateStorage is true.

m_hss_RT;
m_cpss_R;
m_gss_RT;
m_sss_R;
m_Vss

If m_useTmpStandardStateStorage is not true, this function may be required to be called by child classes to update internal member data.

Definition at line 501 of file VPStandardStateTP.cpp.

References VPStandardStateTP::_updateStandardStateThermo(), VPStandardStateTP::m_Pcurrent, VPStandardStateTP::m_Plast_ss, VPStandardStateTP::m_Tlast_ss, and State::temperature().

virtual doublereal vaporFraction ( ) const [inline, virtual]

Return the fraction of vapor at the current conditions.

Reimplemented from ThermoPhase.

Definition at line 2037 of file HMWSoln.h.

References HMWSoln::err().

XML_Node & xml ( ) [inherited]

Returns a reference to the XML_Node storred for the phase.

The XML_Node for the phase contains all of the input data used to set up the model for the phase, during its initialization.

Definition at line 112 of file Phase.cpp.

References Phase::m_xml.

Referenced by WaterSSTP::constructPhaseFile(), IdealSolidSolnPhase::constructPhaseFile(), IdealMolalSoln::constructPhaseFile(), HMWSoln::constructPhaseFile(), DebyeHuckel::constructPhaseFile(), and ThermoPhase::initThermoFile().

Member Data Documentation

doublereal CROP_ln_gamma_k_max [private]

Parameter in the Molality Exp cutoff treatment.

Definition at line 3322 of file HMWSoln.h.

Referenced by HMWSoln::operator=(), and HMWSoln::readXMLCroppingCoefficients().

doublereal CROP_ln_gamma_k_min [private]

Parameter in the Molality Exp cutoff treatment.

Definition at line 3319 of file HMWSoln.h.

Referenced by HMWSoln::operator=(), and HMWSoln::readXMLCroppingCoefficients().

doublereal CROP_ln_gamma_o_max [private]

Parameter in the Molality Exp cutoff treatment.

Definition at line 3316 of file HMWSoln.h.

Referenced by HMWSoln::operator=(), and HMWSoln::readXMLCroppingCoefficients().

doublereal CROP_ln_gamma_o_min [private]

Parameter in the Molality Exp cutoff treatment.

Definition at line 3313 of file HMWSoln.h.

Referenced by HMWSoln::operator=(), and HMWSoln::readXMLCroppingCoefficients().

std::vector<int> CROP_speciesCropped_ [mutable, private]

This is a boolean-type vector indicating whether a species's activity coefficient is in the cropped regime.

0 = Not in cropped regime 1 = In a transition regime where it is altered but there still may be a temperature or pressure dependence 2 = In a cropped regime where there is no temperature or pressure dependence

Definition at line 3334 of file HMWSoln.h.

Referenced by HMWSoln::initLengths(), HMWSoln::operator=(), HMWSoln::s_update_dlnMolalityActCoeff_dP(), and HMWSoln::s_update_dlnMolalityActCoeff_dT().

double elambda[17] [mutable, private]

This is elambda, MEC.

Definition at line 3025 of file HMWSoln.h.

Referenced by HMWSoln::calc_lambdas(), HMWSoln::calc_thetas(), and HMWSoln::HMWSoln().

double elambda1[17] [mutable, private]

This is elambda1, MEC.

Definition at line 3030 of file HMWSoln.h.

Referenced by HMWSoln::calc_lambdas(), HMWSoln::calc_thetas(), and HMWSoln::HMWSoln().

doublereal IMS_afCut_ [private]