This phase is based upon the mixing-rule assumption that all molality-based activity coefficients are equal to one. More...

#include <IdealMolalSoln.h>

Inheritance diagram for IdealMolalSoln:

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Collaboration diagram for IdealMolalSoln:

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Public Member Functions
	IdealMolalSoln ()
	Constructors.

	IdealMolalSoln (const IdealMolalSoln &)
	Copy Constructor.

IdealMolalSoln &	operator= (const IdealMolalSoln &)
	Assignment operator.

	IdealMolalSoln (std::string inputFile, std::string id="")
	Constructor for phase initialization.

	IdealMolalSoln (XML_Node &phaseRef, std::string id="")
	Constructor for phase initialization.

virtual	~IdealMolalSoln ()
	Destructor.

ThermoPhase *	duplMyselfAsThermoPhase () const
	Duplication function.

virtual void	setParameters (int n, doublereal *const c)

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

virtual void	setParametersFromXML (const XML_Node &eosdata)

virtual void	initThermo ()
	Initialization routine for an IdealMolalSoln phase.

void	constructPhaseFile (std::string infile, std::string id="")
	Import and initialize an IdealMolalSoln phase specification in an XML tree into the current object.

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

virtual void	initThermoXML (XML_Node &phaseNode, std::string id="")
	Import and initialize an IdealMolalSoln phase specification in an XML tree into the current object.

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

void	getSpeciesMolarVolumes (double *smv) const

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

virtual std::string	report (bool show_thermo=true) const
	returns a summary of the state of the phase as a string

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

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

XML_Node &	xml ()
	Returns a reference to the XML_Node stored for the phase.

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

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

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

doublereal	molarMass (size_t k) const
	Return the Molar mass of species `k` Alternate name for molecular weight.

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

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

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

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

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

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

virtual void	freezeSpecies ()
	Call when finished adding species.

bool	speciesFrozen ()
	True if freezeSpecies has been called.

virtual bool	ready () const

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

void	stateMFChangeCalc (bool forceChange=false)
	Every time the mole fractions have changed, this routine will increment the stateMFNumber.

Utilities
virtual int	eosType () const
	Equation of state type flag.

Molar Thermodynamic Properties of the Solution ---------------
virtual doublereal	enthalpy_mole () const
	Molar enthalpy of the solution. Units: J/kmol.

virtual doublereal	intEnergy_mole () const
	Molar internal energy of the solution: Units: J/kmol.

virtual doublereal	entropy_mole () const
	Molar entropy of the solution. Units: J/kmol/K.

virtual doublereal	gibbs_mole () const
	Molar Gibbs function for the solution: Units J/kmol.

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

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

Potential Energy
Species may have an additional potential energy due to the presence of external gravitation or electric fields. These methods allow specifying a potential energy for individual species.
virtual void	setPotentialEnergy (int k, doublereal pe)
	Set the potential energy of species k to pe.

virtual doublereal	potentialEnergy (int k) const

void	setElectricPotential (doublereal v)

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

Activities and Activity Concentrations
The activity \(a_k\) of a species in solution is related to the chemical potential by \[ \mu_k = \mu_k^0(T) + \hat R T \log a_k. \] The quantity \(\mu_k^0(T)\) is the chemical potential at unit activity, which depends only on temperature and the pressure.
virtual void	getActivityConcentrations (doublereal *c) const

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

virtual doublereal	logStandardConc (size_t k=0) const

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

virtual void	getActivities (doublereal *ac) const

virtual void	getMolalityActivityCoefficients (doublereal *acMolality) const

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. Units: J/kmol.

virtual void	getPartialMolarVolumes (doublereal *vbar) const

virtual void	getPartialMolarCp (doublereal *cpbar) const
	Partial molar heat capacity of the solution:. UnitsL J/kmol/K.

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).

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 (size_t 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.

size_t	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 \(a_k\) of a species in solution is related to the chemical potential by \[ \mu_k = \mu_k^0(T) + \hat R T \log a_k. \] The quantity \(\mu_k^0(T,P)\) is the chemical potential at unit activity, which depends only on temperature and pressure.
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 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	getdlnActCoeffdlnN_diag (doublereal *dlnActCoeffdlnN_diag) 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 (size_t k, const XML_Node &s, const XML_Node *phaseNode_ptr)

PDSS *	providePDSS (size_t k)

const PDSS *	providePDSS (size_t k) const

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

virtual doublereal	minTemp (size_t k=npos) 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)

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

bool	chargeNeutralityNecessary () const
	Returns the chargeNeutralityNecessity boolean.

Mechanical Properties
virtual void	updateDensity ()

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

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.

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

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

Properties of the Standard State of the Species in the Solution
virtual void	getdStandardVolumes_dT (doublereal *d_vol_dT) const
	Get the derivative of the molar volumes of the species standard states wrt temperature at the current T and P of the solution.

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

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.
virtual 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 stored temperature (K), pressure (Pa), and mass fractions of the phase.

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

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

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

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

virtual void	setState_HP (doublereal h, doublereal p, doublereal tol=1.e-4)
	Set the internally stored specific enthalpy (J/kg) and pressure (Pa) of the phase.

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 stored in the ThermoPhase object.

Saturation Properties.
These methods are only implemented by subclasses that implement full liquid-vapor equations of state. They may be moved out of ThermoPhase at a later date.
virtual doublereal	satTemperature (doublereal p) const
	Return the saturation temperature given the pressure.

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

Initialization Methods - For Internal Use (ThermoPhase)
void	saveSpeciesData (const size_t k, const XML_Node *const data)
	Store a reference pointer to the XML tree containing the species data for this phase.

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

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

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

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

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

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

Name and ID
Class Phase contains two strings that identify a phase. The ID is the value of the ID attribute of the XML phase node that is used to initialize a phase when it is read. The name field is also initialized to the value of the ID attribute of the XML phase node. However, the name field may be changed to another value during the course of a calculation. For example, if a phase is located in two places, but has the same constitutive input, the ids of the two phases will be the same, but the names of the two phases may be different. It is an error to have two phases in a single problem with the same name or the same id (or the name from one phase being the same as the id of another phase). Thus, it is expected that there is a 1-1 correspondence between names and unique phases within a Cantera problem.
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.

Element and Species Information
std::string	elementName (size_t m) const
	Name of the element with index m.

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

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

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

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

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

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

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

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

size_t	nElements () const
	Number of elements.

void	checkElementIndex (size_t m) const
	Check that the specified element index is in range Throws an exception if m is greater than nElements()-1.

void	checkElementArraySize (size_t mm) const
	Check that an array size is at least nElements() Throws an exception if mm is less than nElements().

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

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

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

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

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

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

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

void	checkSpeciesIndex (size_t k) const
	Check that the specified species index is in range Throws an exception if k is greater than nSpecies()-1.

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

Set thermodynamic state
Set the internal thermodynamic state by setting the internally stored temperature, density and species composition. Note that the composition is always set first. Temperature and density are held constant if not explicitly set.
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 stored temperature (K), density, and mole fractions.

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

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

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

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

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

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

void	setState_TY (doublereal t, doublereal *y)
	Set the internally stored 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.

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

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

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

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 There is no restriction on the sum of the mole fraction vector.

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.

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

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

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

Thermodynamic Properties
doublereal	temperature () const
	Temperature (K).

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

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

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

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

doublereal	mean_Y (const doublereal *const Q) const
	Evaluate the mass-fraction-weighted mean of an array Q.

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

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

doublereal	sum_xlogQ (doublereal *const Q) const
	Evaluate \( \sum_k X_k \log Q_k \).

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=-12345.0)
	Add an element.

void	addElement (const XML_Node &e)
	Add an element from an XML specification.

void	addUniqueElement (const std::string &symbol, doublereal weight=-12345.0, int atomicNumber=0, doublereal entropy298=ENTROPY298_UNKNOWN, int elem_type=CT_ELEM_TYPE_ABSPOS)
	Add an element, checking for uniqueness The uniqueness is checked by comparing the string symbol.

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

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.

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

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

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

Public Attributes
int	IMS_typeCutoff_
	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 minimum 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.

Protected Member Functions
virtual 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.

virtual void	applyphScale (doublereal *acMolality) const
	Apply the current phScale to a set of activity Coefficients or activities.

void	init (const vector_fp &mw)

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

Protected Attributes
vector_fp	m_speciesMolarVolume
	Species molar volume \( m^3 kmol^-1 \).

int	m_formGC
	The standard concentrations can have three different forms depending on the value of the member attribute m_formGC, which is supplied in the XML file.

size_t	m_indexSolvent
	Index of the solvent.

int	m_pHScalingType
	Scaling to be used for output of single-ion species activity coefficients.

size_t	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.

doublereal	m_phi
	Stored 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.

size_t	m_kk
	Number of species in the phase.

size_t	m_ndim
	Dimensionality of the phase.

vector_fp	m_speciesComp
	Atomic composition of the species.

vector_fp	m_speciesSize
	Vector of species sizes.

vector_fp	m_speciesCharge
	Vector of species charges. length m_kk.

Private Member Functions
doublereal	err (std::string msg) const
	Internal error message.

void	s_updateIMS_lnMolalityActCoeff () const
	This function will be called to update the internally stored natural logarithm of the molality activity coefficients.

void	initLengths ()
	This internal function adjusts the lengths of arrays.

void	calcIMSCutoffParams_ ()
	Calculate parameters for cutoff treatments of activity coefficients.

Private Attributes
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	IMS_lnActCoeffMolal_
	Logarithm of the molal activity coefficients.

Mechanical Equation of State Properties -------------------------
In this equation of state implementation, the density is a function only of the mole fractions. Therefore, it can't be an independent variable. Instead, the pressure is used as the independent variable. Functions which try to set the thermodynamic state by calling setDensity() may cause an exception to be thrown.
virtual void	setPressure (doublereal p)
	Set the pressure at constant temperature.

void	setDensity (const doublereal rho)
	Overwritten setDensity() function is necessary because the density is not an independent variable.

void	setMolarDensity (const doublereal rho)
	Overwritten setMolarDensity() function is necessary because the density is not an independent variable.

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

virtual doublereal	isothermalCompressibility () const
	The isothermal compressibility. Units: 1/Pa.

virtual doublereal	thermalExpansionCoeff () const
	The thermal expansion coefficient. Units: 1/K.

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 standard state Gibbs functions for each 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	setTemperature (const doublereal temp)
	Set the temperature of the phase.

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

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

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

This phase is based upon the mixing-rule assumption that all molality-based activity coefficients are equal to one.

This is a full instantiation of a ThermoPhase object. The assumption is that the molality-based activity coefficient is equal to one. This also implies that the osmotic coefficient is equal to one.

Note, this does not mean that the solution is an ideal solution. In fact, there is a singularity in the formulation as the solvent concentration goes to zero.

The mechanical equation of state is currently assumed to be that of an incompressible solution. This may change in the future. Each species has its own molar volume. The molar volume is a constant.

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

The standard concentrations can have three different forms depending on the value of the member attribute m_formGC, which is supplied in the XML file.

                     <TABLE>

m_formGC

ActivityConc

StandardConc

0

\( {m_k}/ { m^{\Delta}}\)

\( 1.0 \)

1

\( m_k / (m^{\Delta} V_k)\)

\( 1.0 / V_k \)

2

\( m_k / (m^{\Delta} V^0_0)\)

\( 1.0 / V^0_0\)

\( V^0_0 \) is the solvent standard molar volume. \( m^{\Delta} \) is a constant equal to a molality of \( 1.0 \quad\mbox{gm kmol}^{-1} \).

The current default is to have mformGC = 2.

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

   <thermo model="IdealMolalSoln">
      <standardConc model="solvent_volume" />
      <solvent> H2O(l) </solvent>

      <activityCoefficients model="IdealMolalSoln" >
  <idealMolalSolnCutoff model="polyExp">
     <gamma_O_limit> 1.0E-5  <gammaOlimit>
     <gamma_k_limit> 1.0E-5  <gammaklimit>
           <X_o_cutoff>    0.20    </X_o_cutoff>
     <C_0_param>     0.05    </C_0_param>
     <slope_f_limit> 0.6     </slopefLimit>
     <slope_g_limit> 0.0     </slopegLimit>
  </idealMolalSolnCutoff>
</activityCoefficients>



   </thermo>

Definition at line 108 of file IdealMolalSoln.h.

Constructor & Destructor Documentation

IdealMolalSoln ( )

Constructors.

Definition at line 37 of file IdealMolalSoln.cpp.

Referenced by IdealMolalSoln::duplMyselfAsThermoPhase().

IdealMolalSoln ( const IdealMolalSoln & b )

Copy Constructor.

Definition at line 64 of file IdealMolalSoln.cpp.

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

Constructor for phase initialization.

This constructor will initialize a phase, by reading the required information from an input file.

Parameters

inputFile	Name of the Input file that contains information about the phase
id	id of the phase within the input file

Definition at line 111 of file IdealMolalSoln.cpp.

References IdealMolalSoln::constructPhaseFile().

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

Constructor for phase initialization.

This constructor will initialize a phase, by reading the required information from XML_Node tree.

Parameters

phaseRef	reference for an XML_Node tree that contains the information necessary to initialize the phase.
id	id of the phase within the input file

Definition at line 133 of file IdealMolalSoln.cpp.

References IdealMolalSoln::constructPhaseXML().

~IdealMolalSoln ( )

virtual

Destructor.

Definition at line 162 of file IdealMolalSoln.cpp.

Member Function Documentation

IdealMolalSoln & operator= ( const IdealMolalSoln & b )

ThermoPhase * duplMyselfAsThermoPhase ( ) const

virtual

Duplication function.

This virtual function is used to create a duplicate of the current phase. It's used to duplicate the phase when given a ThermoPhase pointer to the phase.

Returns: It returns a ThermoPhase pointer.

Reimplemented from MolalityVPSSTP.

Definition at line 169 of file IdealMolalSoln.cpp.

References IdealMolalSoln::IdealMolalSoln().

virtual int eosType ( ) const

inlinevirtual

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 168 of file IdealMolalSoln.h.

Referenced by IdealMolalSoln::getUnitsStandardConc().

doublereal enthalpy_mole ( ) const

virtual

Molar enthalpy of the solution. Units: J/kmol.

Returns the amount of enthalpy per mole of solution. For an ideal molal solution,

\[ \bar{h}(T, P, X_k) = \sum_k X_k \bar{h}_k(T) \]

The formula is written in terms of the partial molar enthalpies. \( \bar{h}_k(T, p, m_k) \). See the partial molar enthalpy function, getPartialMolarEnthalpies(), for details.

Units: J/kmol

Reimplemented from ThermoPhase.

Definition at line 193 of file IdealMolalSoln.cpp.

References DATA_PTR, Phase::getMoleFractions(), IdealMolalSoln::getPartialMolarEnthalpies(), IdealMolalSoln::m_pp, IdealMolalSoln::m_tmpV, and Phase::mean_X().

doublereal intEnergy_mole ( ) const

virtual

Molar internal energy of the solution: Units: J/kmol.

Returns the amount of internal energy per mole of solution. For an ideal molal solution,

\[ \bar{u}(T, P, X_k) = \sum_k X_k \bar{u}_k(T) \]

The formula is written in terms of the partial molar internal energy. \( \bar{u}_k(T, p, m_k) \).

Reimplemented from ThermoPhase.

Definition at line 212 of file IdealMolalSoln.cpp.

References DATA_PTR, IdealMolalSoln::getPartialMolarEnthalpies(), IdealMolalSoln::m_tmpV, and Phase::mean_X().

doublereal entropy_mole ( ) const

virtual

Molar entropy of the solution. Units: J/kmol/K.

Returns the amount of entropy per mole of solution. For an ideal molal solution,

\[ \bar{s}(T, P, X_k) = \sum_k X_k \bar{s}_k(T) \]

The formula is written in terms of the partial molar entropies. \( \bar{s}_k(T, p, m_k) \). See the partial molar entropies function, getPartialMolarEntropies(), for details.

Units: J/kmol/K.

Reimplemented from ThermoPhase.

Definition at line 233 of file IdealMolalSoln.cpp.

References DATA_PTR, IdealMolalSoln::getPartialMolarEntropies(), IdealMolalSoln::m_tmpV, and Phase::mean_X().

doublereal gibbs_mole ( ) const

virtual

Molar Gibbs function for the solution: Units J/kmol.

Returns the gibbs free energy of the solution per mole of the solution.

\[ \bar{g}(T, P, X_k) = \sum_k X_k \mu_k(T) \]

Units: J/kmol

Reimplemented from ThermoPhase.

Definition at line 251 of file IdealMolalSoln.cpp.

References DATA_PTR, IdealMolalSoln::getChemPotentials(), IdealMolalSoln::m_tmpV, and Phase::mean_X().

doublereal cp_mole ( ) const

virtual

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

\[ \bar{c}_p(T, P, X_k) = \sum_k X_k \bar{c}_{p,k}(T) \]

Units: J/kmol/K

Reimplemented from ThermoPhase.

Definition at line 265 of file IdealMolalSoln.cpp.

References DATA_PTR, IdealMolalSoln::getPartialMolarCp(), IdealMolalSoln::m_tmpV, and Phase::mean_X().

doublereal cv_mole ( ) const

virtual

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

Molar heat capacity at constant volume: Units: J/kmol/K. NOT IMPLEMENTED. Units: J/kmol/K

Reimplemented from ThermoPhase.

Definition at line 277 of file IdealMolalSoln.cpp.

References IdealMolalSoln::err().

void setPressure ( doublereal p )

virtual

Set the pressure at constant temperature.

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

Parameters

p	Input Pressure

Reimplemented from VPStandardStateTP.

Definition at line 293 of file IdealMolalSoln.cpp.

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

void calcDensity ( )

protectedvirtual

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 298 of file IdealMolalSoln.cpp.

References Phase::getMoleFractions(), IdealMolalSoln::getPartialMolarVolumes(), Phase::m_kk, IdealMolalSoln::m_pp, IdealMolalSoln::m_tmpV, Phase::meanMolecularWeight(), and Phase::setDensity().

Referenced by IdealMolalSoln::setState_TP().

void setDensity ( const doublereal rho )

virtual

Overwritten setDensity() function is necessary because the density is not an independent variable.

This function will now throw an error condition

May have to adjust the strategy here to make the eos for these materials slightly compressible, in order to create a condition where the density is a function of the pressure.

This function will now throw an error condition.

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

Parameters

rho	Input Density

Reimplemented from Phase.

Definition at line 359 of file IdealMolalSoln.cpp.

References Phase::density().

void setMolarDensity ( const doublereal rho )

virtual

Overwritten setMolarDensity() function is necessary because the density is not an independent variable.

This function will now throw an error condition.

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

Parameters

rho	Input Density

Reimplemented from Phase.

Definition at line 377 of file IdealMolalSoln.cpp.

References Phase::molarDensity().

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 386 of file IdealMolalSoln.cpp.

References IdealMolalSoln::calcDensity(), VPStandardStateTP::m_Pcurrent, Phase::setTemperature(), and VPStandardStateTP::updateStandardStateThermo().

Referenced by IdealMolalSoln::setPressure().

doublereal isothermalCompressibility ( ) const

virtual

The isothermal compressibility. Units: 1/Pa.

The isothermal compressibility is defined as

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

It's equal to zero for this model, since the molar volume doesn't change with pressure or temperature.

Reimplemented from ThermoPhase.

Definition at line 322 of file IdealMolalSoln.cpp.

doublereal thermalExpansionCoeff ( ) const

virtual

The thermal expansion coefficient. Units: 1/K.

The thermal expansion coefficient is defined as

\[ \beta = \frac{1}{v}\left(\frac{\partial v}{\partial T}\right)_P \]

It's equal to zero for this model, since the molar volume doesn't change with pressure or temperature.

Reimplemented from ThermoPhase.

Definition at line 338 of file IdealMolalSoln.cpp.

virtual void setPotentialEnergy	(	int	k,
		doublereal	pe
	)

inlinevirtual

Set the potential energy of species k to pe.

Units: J/kmol. This function must be reimplemented in inherited classes of ThermoPhase.

Parameters

k	Species index
pe	Input potential energy.

Definition at line 394 of file IdealMolalSoln.h.

References IdealMolalSoln::err().

doublereal electricPotential ( ) const

inline

Returns the electric potential of this phase (V).

Definition at line 423 of file IdealMolalSoln.h.

References ThermoPhase::m_phi.

void getActivityConcentrations ( doublereal * c ) const

virtual

This method returns an array of generalized concentrations \( C_k\) that are defined such that \( a_k = C_k / C^0_k, \) 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.

Parameters

c	Array of generalized concentrations. The units depend upon the implementation of the reaction rate expressions within the phase.

Reimplemented from MolalityVPSSTP.

Definition at line 412 of file IdealMolalSoln.cpp.

References IdealMolalSoln::getActivities(), IdealMolalSoln::m_formGC, Phase::m_kk, and IdealMolalSoln::standardConcentration().

doublereal standardConcentration ( size_t k = 0 ) const

virtual

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

In many cases, this quantity will be the same for all species in a phase - for example, for an ideal gas \( C^0_k = P/\hat R T \). For this reason, this method returns a single value, instead of an array. However, for phases in which the standard concentration is species-specific (e.g. surface species of different sizes), this method may be called with an optional parameter indicating the species.

Parameters

k	Species index

Reimplemented from MolalityVPSSTP.

Definition at line 441 of file IdealMolalSoln.cpp.

References IdealMolalSoln::m_formGC, MolalityVPSSTP::m_indexSolvent, and IdealMolalSoln::m_speciesMolarVolume.

Referenced by IdealMolalSoln::getActivityConcentrations(), and IdealMolalSoln::logStandardConc().

doublereal logStandardConc ( size_t 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 462 of file IdealMolalSoln.cpp.

References IdealMolalSoln::standardConcentration().

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.

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 490 of file IdealMolalSoln.cpp.

References IdealMolalSoln::eosType(), and Phase::nDim().

void getActivities ( doublereal * ac ) const

virtual

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

(note solvent is on molar scale)

Parameters

ac	Output activity coefficients. Length: m_kk.

Reimplemented from MolalityVPSSTP.

Definition at line 529 of file IdealMolalSoln.cpp.

References VPStandardStateTP::_updateStandardStateThermo(), MolalityVPSSTP::calcMolalities(), IdealMolalSoln::IMS_lnActCoeffMolal_, IdealMolalSoln::IMS_typeCutoff_, MolalityVPSSTP::m_indexSolvent, Phase::m_kk, MolalityVPSSTP::m_molalities, MolalityVPSSTP::m_xmolSolventMIN, ckr::max(), Phase::moleFraction(), and IdealMolalSoln::s_updateIMS_lnMolalityActCoeff().

Referenced by IdealMolalSoln::getActivityConcentrations().

void getMolalityActivityCoefficients ( doublereal * acMolality ) const

virtual

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

(note solvent is on molar scale. The solvent molar based activity coefficient is returned).

Parameters

acMolality Output Molality-based activity coefficients. Length: m_kk.

Reimplemented from MolalityVPSSTP.

Definition at line 573 of file IdealMolalSoln.cpp.

References IdealMolalSoln::IMS_lnActCoeffMolal_, IdealMolalSoln::IMS_typeCutoff_, MolalityVPSSTP::m_indexSolvent, Phase::m_kk, MolalityVPSSTP::m_xmolSolventMIN, ckr::max(), Phase::moleFraction(), and IdealMolalSoln::s_updateIMS_lnMolalityActCoeff().

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.

\[ \mu_k = \mu^{o}_k(T,P) + R T \ln(\frac{m_k}{m^\Delta}) \]

\[ \mu_w = \mu^{o}_w(T,P) + R T ((X_w - 1.0) / X_w) \]

\( w \) refers to the solvent species. \( X_w \) is the mole fraction of the solvent. \( m_k \) is the molality of the kth solute. \( m^\Delta is 1 gmol solute per kg solvent. \)

Units: J/kmol.

Parameters

mu	Output vector of species chemical potentials. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 617 of file IdealMolalSoln.cpp.

References AssertThrow, MolalityVPSSTP::calcMolalities(), Cantera::GasConstant, VPStandardStateTP::getStandardChemPotentials(), IdealMolalSoln::IMS_lnActCoeffMolal_, IdealMolalSoln::IMS_typeCutoff_, IdealMolalSoln::IMS_X_o_cutoff_, MolalityVPSSTP::m_indexSolvent, Phase::m_kk, MolalityVPSSTP::m_molalities, ckr::max(), Phase::moleFraction(), IdealMolalSoln::s_updateIMS_lnMolalityActCoeff(), Phase::temperature(), and Cantera::xxSmall.

Referenced by IdealMolalSoln::gibbs_mole().

void getPartialMolarEnthalpies ( doublereal * hbar ) const

virtual

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

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

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

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

See Also: SpeciesThermo

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 681 of file IdealMolalSoln.cpp.

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

Referenced by IdealMolalSoln::enthalpy_mole(), and IdealMolalSoln::intEnergy_mole().

void getPartialMolarEntropies ( doublereal * sbar ) const

virtual

Returns an array of partial molar entropies of the species in the solution. Units: J/kmol.

Maxwell's equations provide an insight in how to calculate this (p.215 Smith and Van Ness)

\[ \frac{d(\mu_k)}{dT} = -\bar{s}_i \]

For this phase, the partial molar entropies are equal to the standard state species entropies plus the ideal molal solution contribution.

\[ \bar{s}_k(T,P) = s^0_k(T) - R \ln( \frac{m_k}{m^{\triangle}} ) \]

\[ \bar{s}_w(T,P) = s^0_w(T) - R ((X_w - 1.0) / X_w) \]

The subscript, w, refers to the solvent species. \( X_w \) is the mole fraction of solvent. The reference-state pure-species entropies, \( s^0_k(T) \), at the reference pressure, \( P_{ref} \), are computed by the species thermodynamic property manager. They are polynomial functions of temperature.

See Also: SpeciesThermo

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 717 of file IdealMolalSoln.cpp.

References MolalityVPSSTP::calcMolalities(), Cantera::GasConstant, VPStandardStateTP::getEntropy_R(), IdealMolalSoln::IMS_lnActCoeffMolal_, IdealMolalSoln::IMS_typeCutoff_, MolalityVPSSTP::m_indexSolvent, Phase::m_kk, MolalityVPSSTP::m_molalities, ckr::max(), Phase::moleFraction(), IdealMolalSoln::s_updateIMS_lnMolalityActCoeff(), and Cantera::SmallNumber.

Referenced by IdealMolalSoln::entropy_mole().

void getPartialMolarVolumes ( doublereal * vbar ) const

virtual

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

Units: m^3 kmol-1.

Parameters

vbar	Output vector of partial molar volumes.

Reimplemented from ThermoPhase.

Definition at line 765 of file IdealMolalSoln.cpp.

References VPStandardStateTP::getStandardVolumes().

Referenced by IdealMolalSoln::calcDensity().

void getPartialMolarCp ( doublereal * cpbar ) const

virtual

Partial molar heat capacity of the solution:. UnitsL J/kmol/K.

The kth partial molar heat capacity is equal to the temperature derivative of the partial molar enthalpy of the kth species in the solution at constant P and composition (p. 220 Smith and Van Ness).

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

For this solution, this is equal to the reference state heat capacities.

Units: J/kmol/K

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 786 of file IdealMolalSoln.cpp.

References Cantera::GasConstant, VPStandardStateTP::getCp_R(), and Phase::m_kk.

Referenced by IdealMolalSoln::cp_mole().

virtual void setToEquilState ( const doublereal * lambda_RT )

inlinevirtual

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.

Not implemented.

Parameters

lambda_RT vector of Nondimensional element potentials.

Reimplemented from MolalityVPSSTP.

Definition at line 698 of file IdealMolalSoln.h.

References IdealMolalSoln::err().

void setParameters	(	int	n,
		doublereal *const	c
	)

virtual

Set equation of state parameters. 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 1121 of file IdealMolalSoln.cpp.

void getParameters	(	int &	n,
		doublereal *const	c
	)		const

virtual

Get the parameters used to initialize the phase.

Parameters

n	number of parameters (output)
c	array of n coefficients

Reimplemented from ThermoPhase.

Definition at line 1125 of file IdealMolalSoln.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 1143 of file IdealMolalSoln.cpp.

virtual doublereal critTemperature ( ) const

inlinevirtual

Critical temperature (K).

Not implemented for this phase type.

Reimplemented from ThermoPhase.

Definition at line 746 of file IdealMolalSoln.h.

References IdealMolalSoln::err().

virtual doublereal critPressure ( ) const

inlinevirtual

Critical pressure (Pa).

Not implemented for this phase type.

Reimplemented from ThermoPhase.

Definition at line 756 of file IdealMolalSoln.h.

References IdealMolalSoln::err().

virtual doublereal critDensity ( ) const

inlinevirtual

Critical density (kg/m3).

Not implemented for this phase type.

Reimplemented from ThermoPhase.

Definition at line 765 of file IdealMolalSoln.h.

References IdealMolalSoln::err().

void initThermo ( )

virtual

Initialization routine for an IdealMolalSoln phase.

This internal routine is responsible for setting up the internal storage. This is reimplemented from the ThermoPhase class.

Reimplemented from MolalityVPSSTP.

Definition at line 822 of file IdealMolalSoln.cpp.

References IdealMolalSoln::initLengths(), and MolalityVPSSTP::initThermo().

Referenced by IdealMolalSoln::initThermoXML().

void constructPhaseFile	(	std::string	infile,
		std::string	id = `""`
	)

Import and initialize an IdealMolalSoln 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.

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

This is a virtual routine, first used here.

Parameters

infile	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 842 of file IdealMolalSoln.cpp.

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

Referenced by IdealMolalSoln::IdealMolalSoln().

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

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

This is the main routine for constructing the phase. It processes the XML file, and then it calls importPhase(). Then, initThermoXML() is called after importPhase().

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.

This is a virtual routine, first used in this class.

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 899 of file IdealMolalSoln.cpp.

References XML_Node::hasChild(), XML_Node::id(), Cantera::importPhase(), and Phase::size().

Referenced by IdealMolalSoln::constructPhaseFile(), and IdealMolalSoln::IdealMolalSoln().

void initThermoXML	(	XML_Node &	phaseNode,
		std::string	id = `""`
	)

virtual

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

This routine is called from importPhase() to finish up the initialization of the thermo object. It reads in the species molar volumes.

Parameters

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

Reimplemented from VPStandardStateTP.

Definition at line 948 of file IdealMolalSoln.cpp.

References XML_Node::attrib(), IdealMolalSoln::calcIMSCutoffParams_(), XML_Node::child(), XML_Node::findByAttr(), XML_Node::findByName(), Cantera::get_XML_NameID(), ctml::getFloat(), ctml::getStringArray(), XML_Node::hasChild(), XML_Node::id(), IdealMolalSoln::IMS_cCut_, IdealMolalSoln::IMS_gamma_k_min_, IdealMolalSoln::IMS_gamma_o_min_, IdealMolalSoln::IMS_slopefCut_, IdealMolalSoln::IMS_slopegCut_, IdealMolalSoln::IMS_typeCutoff_, IdealMolalSoln::IMS_X_o_cutoff_, IdealMolalSoln::initThermo(), MolalityVPSSTP::initThermoXML(), IdealMolalSoln::m_formGC, MolalityVPSSTP::m_indexSolvent, Phase::m_kk, IdealMolalSoln::m_speciesMolarVolume, Cantera::npos, XML_Node::root(), MolalityVPSSTP::setMoleFSolventMin(), MolalityVPSSTP::setStateFromXML(), Phase::size(), Phase::speciesName(), and Phase::speciesNames().

double speciesMolarVolume ( int k ) const

Report the molar volume of species k.

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

Parameters

k	Species index.

void getSpeciesMolarVolumes ( double * smv ) const

Fill in a return vector containing the species molar volumes units - \( m^3 kmol^-1 \)

Parameters

smv	Output vector of species molar volumes.

doublereal err ( std::string msg ) const

private

Internal error message.

Parameters

msg	message to be printed

Definition at line 1159 of file IdealMolalSoln.cpp.

Referenced by IdealMolalSoln::critDensity(), IdealMolalSoln::critPressure(), IdealMolalSoln::critTemperature(), IdealMolalSoln::cv_mole(), IdealMolalSoln::setPotentialEnergy(), and IdealMolalSoln::setToEquilState().

void s_updateIMS_lnMolalityActCoeff ( ) const

private

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

Normally the solutes are all zero. However, sometimes they are not, due to stability schemes

Definition at line 1178 of file IdealMolalSoln.cpp.

Referenced by IdealMolalSoln::getActivities(), IdealMolalSoln::getChemPotentials(), IdealMolalSoln::getMolalityActivityCoefficients(), and IdealMolalSoln::getPartialMolarEntropies().

void initLengths ( )

private

This internal function adjusts the lengths of arrays.

This function is not virtual nor is it inherited

Definition at line 1295 of file IdealMolalSoln.cpp.

References IdealMolalSoln::IMS_lnActCoeffMolal_, IdealMolalSoln::m_expg0_RT, Phase::m_kk, IdealMolalSoln::m_pe, IdealMolalSoln::m_pp, IdealMolalSoln::m_speciesMolarVolume, IdealMolalSoln::m_tmpV, and Phase::nSpecies().

Referenced by IdealMolalSoln::initThermo().

void calcIMSCutoffParams_ ( )

private

Calculate parameters for cutoff treatments of activity coefficients.

Some cutoff treatments for the activity coefficients actually require some calculations to create a consistent treatment.

This routine is called during the setup to calculate these parameters

Definition at line 1311 of file IdealMolalSoln.cpp.

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

Referenced by IdealMolalSoln::initThermoXML().

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 measurable quantities.

Parameters

pHscaleType Integer representing the pHscale

Definition at line 143 of file MolalityVPSSTP.cpp.

References Cantera::int2str(), MolalityVPSSTP::m_pHScalingType, Cantera::PHSCALE_NBS, and Cantera::PHSCALE_PITZER.

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 measurable quantities.

Returns: Return the pHscale type

Definition at line 158 of file MolalityVPSSTP.cpp.

References MolalityVPSSTP::m_pHScalingType.

void setSolvent ( size_t 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 170 of file MolalityVPSSTP.cpp.

References AssertThrowMsg, MolalityVPSSTP::m_indexSolvent, Phase::m_kk, MolalityVPSSTP::m_Mnaught, MolalityVPSSTP::m_weightSolvent, and Phase::molecularWeight().

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

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 196 of file MolalityVPSSTP.cpp.

References MolalityVPSSTP::m_xmolSolventMIN.

Referenced by IdealMolalSoln::initThermoXML().

size_t solventIndex ( ) const

inherited

Returns the solvent index.

Definition at line 186 of file MolalityVPSSTP.cpp.

References MolalityVPSSTP::m_indexSolvent.

doublereal moleFSolventMin ( ) const

inherited

Returns the minimum mole fraction in the molality formulation.

Definition at line 209 of file MolalityVPSSTP.cpp.

References MolalityVPSSTP::m_xmolSolventMIN.

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

\( M_o \) is the molecular weight of the solvent
\( X_o \) is the mole fraction of the solvent
\( X_i \) 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 229 of file MolalityVPSSTP.cpp.

References DATA_PTR, Phase::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(), HMWSoln::printCoeffs(), DebyeHuckel::s_update_lnMolalityActCoeff(), HMWSoln::s_update_lnMolalityActCoeff(), IdealMolalSoln::s_updateIMS_lnMolalityActCoeff(), HMWSoln::s_updateIMS_lnMolalityActCoeff(), MolalityVPSSTP::setMolalities(), and MolalityVPSSTP::setMolalitiesByName().

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

\( M_o \) is the molecular weight of the solvent
\( X_o \) is the mole fraction of the solvent
\( X_i \) 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 257 of file MolalityVPSSTP.cpp.

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

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

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

\(M_o\) is the molecular weight of the solvent
\(X_o\) is the mole fraction of the solvent
\(X_i\) 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 280 of file MolalityVPSSTP.cpp.

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

Referenced by MolalityVPSSTP::setState_TPM().

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 318 of file MolalityVPSSTP.cpp.

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

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

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 405 of file MolalityVPSSTP.cpp.

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

int activityConvention ( ) const

virtualinherited

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 activities (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 444 of file MolalityVPSSTP.cpp.

References Cantera::cAC_CONVENTION_MOLALITY.

void getActivityCoefficients ( doublereal * ac ) const

virtualinherited

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 484 of file MolalityVPSSTP.cpp.

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

doublereal osmoticCoefficient ( ) const

virtualinherited

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 529 of file MolalityVPSSTP.cpp.

References DATA_PTR, MolalityVPSSTP::getActivities(), MolalityVPSSTP::m_indexSolvent, Phase::m_kk, MolalityVPSSTP::m_Mnaught, MolalityVPSSTP::m_molalities, and ckr::max().

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.

Definition at line 552 of file MolalityVPSSTP.cpp.

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

void setStateFromXML ( const XML_Node & state )

virtualinherited

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 628 of file MolalityVPSSTP.cpp.

References ctml::getChildValue(), ctml::getFloat(), XML_Node::hasChild(), MolalityVPSSTP::setMolalitiesByName(), VPStandardStateTP::setPressure(), and ThermoPhase::setStateFromXML().

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

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 645 of file MolalityVPSSTP.cpp.

References MolalityVPSSTP::setMolalities(), 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 655 of file MolalityVPSSTP.cpp.

References MolalityVPSSTP::setMolalitiesByName(), and VPStandardStateTP::setState_TP().

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 664 of file MolalityVPSSTP.cpp.

References MolalityVPSSTP::setMolalitiesByName(), and VPStandardStateTP::setState_TP().

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

inlinevirtualinherited

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

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

units = 1 / kmol

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

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 813 of file MolalityVPSSTP.h.

std::string report ( bool show_thermo = true ) const

virtualinherited

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 836 of file MolalityVPSSTP.cpp.

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

void reportCSV ( std::ofstream & csvFile ) const

virtualinherited

returns a summary of the state of the phase to specified comma separated files

Parameters

csvFile ofstream file to print comma separated data for the phase

Reimplemented from ThermoPhase.

Definition at line 958 of file MolalityVPSSTP.cpp.

References ThermoPhase::cp_mass(), ThermoPhase::cp_mole(), ThermoPhase::cv_mass(), ThermoPhase::cv_mole(), Phase::density(), ThermoPhase::electricPotential(), ThermoPhase::enthalpy_mass(), ThermoPhase::enthalpy_mole(), ThermoPhase::entropy_mass(), ThermoPhase::entropy_mole(), MolalityVPSSTP::err(), MolalityVPSSTP::getActivities(), ThermoPhase::getChemPotentials(), MolalityVPSSTP::getMolalities(), MolalityVPSSTP::getMolalityActivityCoefficients(), Phase::getMoleFractions(), ThermoPhase::getPartialMolarCp(), ThermoPhase::getPartialMolarEnthalpies(), ThermoPhase::getPartialMolarEntropies(), ThermoPhase::getPartialMolarIntEnergies(), ThermoPhase::getPartialMolarVolumes(), VPStandardStateTP::getStandardChemPotentials(), ThermoPhase::gibbs_mass(), ThermoPhase::gibbs_mole(), ThermoPhase::intEnergy_mass(), ThermoPhase::intEnergy_mole(), Phase::meanMolecularWeight(), Phase::name(), Cantera::npos, Phase::nSpecies(), VPStandardStateTP::pressure(), CanteraError::save(), Cantera::SmallNumber, Phase::speciesIndex(), Phase::speciesName(), and Phase::temperature().

void getUnscaledMolalityActivityCoefficients ( doublereal * acMolality ) const

protectedvirtualinherited

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 in HMWSoln.

Definition at line 711 of file MolalityVPSSTP.cpp.

References MolalityVPSSTP::err().

Referenced by MolalityVPSSTP::getMolalityActivityCoefficients().

void applyphScale ( doublereal * acMolality ) const

protectedvirtualinherited

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 in HMWSoln.

Definition at line 723 of file MolalityVPSSTP.cpp.

References MolalityVPSSTP::err().

Referenced by MolalityVPSSTP::getMolalityActivityCoefficients().

int standardStateConvention ( ) const

virtualinherited

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 163 of file VPStandardStateTP.cpp.

References Cantera::cSS_CONVENTION_VPSS.

virtual void getdlnActCoeffdlnN_diag ( doublereal * dlnActCoeffdlnN_diag ) const

inlinevirtualinherited

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. moles) 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

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

Reimplemented from ThermoPhase.

Reimplemented in MixedSolventElectrolyte, MargulesVPSSTP, RedlichKisterVPSSTP, PhaseCombo_Interaction, and IonsFromNeutralVPSSTP.

Definition at line 140 of file VPStandardStateTP.h.

References VPStandardStateTP::err().

Referenced by IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN_diag().

void getChemPotentials_RT ( doublereal * mu ) const

virtualinherited

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.

Definition at line 194 of file VPStandardStateTP.cpp.

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

void getStandardChemPotentials ( doublereal * mu ) const

virtualinherited

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 206 of file VPStandardStateTP.cpp.

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

Referenced by MolarityIonicVPSSTP::getChemPotentials(), IdealSolnGasVPSS::getChemPotentials(), RedlichKisterVPSSTP::getChemPotentials(), MargulesVPSSTP::getChemPotentials(), MixedSolventElectrolyte::getChemPotentials(), PhaseCombo_Interaction::getChemPotentials(), IdealMolalSoln::getChemPotentials(), DebyeHuckel::getChemPotentials(), HMWSoln::getChemPotentials(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), MolalityVPSSTP::report(), and MolalityVPSSTP::reportCSV().

void getEnthalpy_RT ( doublereal * hrt ) const

inlinevirtualinherited

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 216 of file VPStandardStateTP.cpp.

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

void getEntropy_R ( doublereal * sr ) const

virtualinherited

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(), MolarityIonicVPSSTP::getPartialMolarEntropies(), IonsFromNeutralVPSSTP::getPartialMolarEntropies(), RedlichKisterVPSSTP::getPartialMolarEntropies(), MargulesVPSSTP::getPartialMolarEntropies(), MixedSolventElectrolyte::getPartialMolarEntropies(), PhaseCombo_Interaction::getPartialMolarEntropies(), IdealMolalSoln::getPartialMolarEntropies(), DebyeHuckel::getPartialMolarEntropies(), and HMWSoln::getPartialMolarEntropies().

void getGibbs_RT ( doublereal * grt ) const

inlinevirtualinherited

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 246 of file VPStandardStateTP.cpp.

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

Referenced by VPStandardStateTP::getStandardChemPotentials().

void getPureGibbs ( doublereal * gpure ) const

inlinevirtualinherited

Get the standard state Gibbs functions for each 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.

Reimplemented from ThermoPhase.

Definition at line 253 of file VPStandardStateTP.cpp.

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

void getIntEnergy_RT ( doublereal * urt ) const

virtualinherited

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 259 of file VPStandardStateTP.cpp.

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

Referenced by IdealSolnGasVPSS::getPartialMolarIntEnergies().

void getCp_R ( doublereal * cpr ) const

virtualinherited

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 265 of file VPStandardStateTP.cpp.

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

Referenced by IdealSolnGasVPSS::getPartialMolarCp(), MolarityIonicVPSSTP::getPartialMolarCp(), RedlichKisterVPSSTP::getPartialMolarCp(), MargulesVPSSTP::getPartialMolarCp(), MixedSolventElectrolyte::getPartialMolarCp(), PhaseCombo_Interaction::getPartialMolarCp(), IdealMolalSoln::getPartialMolarCp(), DebyeHuckel::getPartialMolarCp(), and HMWSoln::getPartialMolarCp().

void getStandardVolumes ( doublereal * vol ) const

virtualinherited

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 271 of file VPStandardStateTP.cpp.

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

Referenced by IdealSolnGasVPSS::getPartialMolarVolumes(), MolarityIonicVPSSTP::getPartialMolarVolumes(), GibbsExcessVPSSTP::getPartialMolarVolumes(), RedlichKisterVPSSTP::getPartialMolarVolumes(), MargulesVPSSTP::getPartialMolarVolumes(), MixedSolventElectrolyte::getPartialMolarVolumes(), IdealMolalSoln::getPartialMolarVolumes(), PhaseCombo_Interaction::getPartialMolarVolumes(), DebyeHuckel::getPartialMolarVolumes(), HMWSoln::getPartialMolarVolumes(), and HMWSoln::standardConcentration().

void setTemperature ( const doublereal temp )

virtualinherited

Set the temperature of the phase.

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

Parameters

temp	Temperature (kelvin)

Reimplemented from Phase.

Reimplemented in HMWSoln, DebyeHuckel, and IonsFromNeutralVPSSTP.

Definition at line 392 of file VPStandardStateTP.cpp.

References VPStandardStateTP::m_Pcurrent, VPStandardStateTP::setState_TP(), and VPStandardStateTP::updateStandardStateThermo().

doublereal pressure ( ) const

inlinevirtualinherited

Returns the current pressure of the phase.

The pressure is an independent variable in this phase. Its current value is stored in the object VPStandardStateTP.

Returns: return the pressure in pascals.

Reimplemented from ThermoPhase.

Definition at line 340 of file VPStandardStateTP.h.

References VPStandardStateTP::m_Pcurrent.

Referenced by IdealSolnGasVPSS::intEnergy_mole(), IonsFromNeutralVPSSTP::intEnergy_mole(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), MolalityVPSSTP::report(), MolalityVPSSTP::reportCSV(), IonsFromNeutralVPSSTP::setTemperature(), and IdealSolnGasVPSS::standardConcentration().

void _updateStandardStateThermo ( ) const

protectedvirtualinherited

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.

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 517 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 Phase::temperature().

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

void updateStandardStateThermo ( ) const

virtualinherited

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 527 of file VPStandardStateTP.cpp.

References VPStandardStateTP::_updateStandardStateThermo(), VPStandardStateTP::m_Pcurrent, VPStandardStateTP::m_Plast_ss, VPStandardStateTP::m_Tlast_ss, and Phase::temperature().

void getEnthalpy_RT_ref ( doublereal * hrt ) const

virtualinherited

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 286 of file VPStandardStateTP.cpp.

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

void getGibbs_RT_ref ( doublereal * grt ) const

virtualinherited

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 297 of file VPStandardStateTP.cpp.

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

void getGibbs_ref ( doublereal * g ) const

virtualinherited

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 312 of file VPStandardStateTP.cpp.

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

void getEntropy_R_ref ( doublereal * er ) const

virtualinherited

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 329 of file VPStandardStateTP.cpp.

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

void getCp_R_ref ( doublereal * cprt ) const

virtualinherited

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 341 of file VPStandardStateTP.cpp.

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

void getStandardVolumes_ref ( doublereal * vol ) const

virtualinherited

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 353 of file VPStandardStateTP.cpp.

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

void setVPSSMgr ( VPSSMgr * vp_ptr )

inherited

set the VPSS Mgr

Parameters

vp_ptr Pointer to the manager

Definition at line 376 of file VPStandardStateTP.cpp.

References VPStandardStateTP::m_VPSS_ptr.

Referenced by Cantera::importPhase().

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 498 of file VPStandardStateTP.cpp.

References VPStandardStateTP::m_VPSS_ptr.

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

virtual doublereal refPressure ( ) const

inlinevirtualinherited

Returns the reference pressure in Pa.

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

Reimplemented in LatticeSolidPhase.

Definition at line 164 of file ThermoPhase.h.

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

Referenced by MixtureFugacityTP::_updateReferenceStateThermo(), RedlichKwongMFTP::getChemPotentials(), RedlichKwongMFTP::getPartialMolarEntropies(), MixtureFugacityTP::getStandardVolumes_ref(), ChemEquil::initialize(), IdealSolidSolnPhase::initLengths(), ConstDensityThermo::initThermo(), StoichSubstance::initThermo(), StoichSubstanceSSTP::initThermo(), PureFluidPhase::initThermo(), SingleSpeciesTP::initThermo(), IdealGasPhase::initThermo(), LatticePhase::initThermo(), and RedlichKwongMFTP::setToEquilState().

virtual doublereal minTemp ( size_t k = npos ) const

inlinevirtualinherited

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.

Reimplemented in LatticeSolidPhase.

Definition at line 181 of file ThermoPhase.h.

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

Referenced by MultiPhase::addPhase(), ChemEquil::equilibrate(), LiquidTransport::initLiquid(), SimpleTransport::initLiquid(), AqueousTransport::initLiquid(), ThermoPhase::setState_HPorUV(), ThermoPhase::setState_SPorSV(), TransportFactory::setupLiquidTransport(), and TransportFactory::setupMM().

doublereal Hf298SS ( const int k ) const

inlineinherited

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 221 of file ThermoPhase.h.

References ThermoPhase::err().

virtual void modifyOneHf298SS	(	const int	k,
		const doublereal	Hf298New
	)

inlinevirtualinherited

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 233 of file ThermoPhase.h.

References ThermoPhase::err().

virtual doublereal maxTemp ( size_t k = npos ) const

inlinevirtualinherited

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.

Reimplemented in LatticeSolidPhase.

Definition at line 250 of file ThermoPhase.h.

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

Referenced by MultiPhase::addPhase(), ChemEquil::equilibrate(), LiquidTransport::initLiquid(), SimpleTransport::initLiquid(), AqueousTransport::initLiquid(), ThermoPhase::setState_HPorUV(), ThermoPhase::setState_SPorSV(), TransportFactory::setupLiquidTransport(), and TransportFactory::setupMM().

bool chargeNeutralityNecessary ( ) const

inlineinherited

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 261 of file ThermoPhase.h.

References ThermoPhase::m_chargeNeutralityNecessary.

virtual void updateDensity ( )

inlinevirtualinherited

Deprecated:

Definition at line 366 of file ThermoPhase.h.

References Cantera::deprecatedMethod().

void getLnActivityCoefficients ( doublereal * lnac ) const

virtualinherited

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

Parameters

lnac	Output vector of ln activity coefficients. Length: m_kk.

Reimplemented in MargulesVPSSTP, RedlichKisterVPSSTP, and MolarityIonicVPSSTP.

Definition at line 166 of file ThermoPhase.cpp.

References ThermoPhase::getActivityCoefficients(), and Phase::m_kk.

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

virtual void getPartialMolarIntEnergies ( doublereal * ubar ) const

inlinevirtualinherited

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

Units: J/kmol.

Parameters

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

Reimplemented in IdealGasPhase, RedlichKwongMFTP, SingleSpeciesTP, IdealSolnGasVPSS, and PureFluidPhase.

Definition at line 650 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by MolalityVPSSTP::reportCSV(), and ThermoPhase::reportCSV().

virtual void getdPartialMolarVolumes_dT ( doublereal * d_vbar_dT ) const

inlinevirtualinherited

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

Units: m^3/kmol.

The derivative is at constant pressure

Parameters

d_vbar_dT Output vector of derivatives of species partial molar volumes wrt T. Length = m_kk. units are m^3/kmol/K.

Definition at line 683 of file ThermoPhase.h.

References ThermoPhase::err().

virtual void getdPartialMolarVolumes_dP ( doublereal * d_vbar_dP ) const

inlinevirtualinherited

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

Units: m^3/kmol.

The derivative is at constant temperature

Parameters

d_vbar_dP Output vector of derivatives of species partial molar volumes wrt P. Length = m_kk. units are m^3/kmol/Pa.

Definition at line 695 of file ThermoPhase.h.

References ThermoPhase::err().

virtual void getdStandardVolumes_dT ( doublereal * d_vol_dT ) const

inlinevirtualinherited

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

The derivative is at constant pressure units = m^3 / kmol / K

Parameters

d_vol_dT Output vector containing derivatives of standard state volumes wrt T Length: m_kk.

Definition at line 800 of file ThermoPhase.h.

References ThermoPhase::err().

virtual void getdStandardVolumes_dP ( doublereal * d_vol_dP ) const

inlinevirtualinherited

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

The derivative is at constant temperature. units = m^3 / kmol / Pa

Parameters

d_vol_dP Output vector containing the derivative of standard state volumes wrt P. Length: m_kk.

Definition at line 813 of file ThermoPhase.h.

References ThermoPhase::err().

virtual void getIntEnergy_RT_ref ( doublereal * urt ) const

inlinevirtualinherited

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 IdealSolidSolnPhase, IdealGasPhase, FixedChemPotSSTP, MetalSHEelectrons, MineralEQ3, and StoichSubstanceSSTP.

Definition at line 879 of file ThermoPhase.h.

References ThermoPhase::err().

void setReferenceComposition ( const doublereal *const x )

virtualinherited

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 992 of file ThermoPhase.cpp.

References DATA_PTR, Phase::getMoleFractions(), Phase::m_kk, and ThermoPhase::xMol_Ref.

Referenced by ThermoPhase::initThermoXML().

void getReferenceComposition ( doublereal *const x ) const

virtualinherited

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 1013 of file ThermoPhase.cpp.

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

doublereal enthalpy_mass ( ) const

inlineinherited

Specific enthalpy.

Units: J/kg.

Definition at line 937 of file ThermoPhase.h.

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

Referenced by ConstPressureReactor::initialize(), Reactor::initialize(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), PureFluidPhase::reportCSV(), MolalityVPSSTP::reportCSV(), ThermoPhase::reportCSV(), SingleSpeciesTP::setState_HP(), ThermoPhase::setState_HPorUV(), ThermoPhase::setState_SPorSV(), ReactorBase::setThermoMgr(), ConstPressureReactor::updateState(), and Reactor::updateState().

doublereal intEnergy_mass ( ) const

inlineinherited

Specific internal energy.

Units: J/kg.

Definition at line 944 of file ThermoPhase.h.

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

Referenced by ConstPressureReactor::initialize(), Reactor::initialize(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), PureFluidPhase::reportCSV(), MolalityVPSSTP::reportCSV(), ThermoPhase::reportCSV(), ThermoPhase::setState_HPorUV(), SingleSpeciesTP::setState_UV(), ReactorBase::setThermoMgr(), ConstPressureReactor::updateState(), and Reactor::updateState().

doublereal entropy_mass ( ) const

inlineinherited

Specific entropy.

Units: J/kg/K.

Definition at line 951 of file ThermoPhase.h.

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

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

doublereal gibbs_mass ( ) const

inlineinherited

Specific Gibbs function.

Units: J/kg.

Definition at line 958 of file ThermoPhase.h.

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

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

doublereal cp_mass ( ) const

inlineinherited

Specific heat at constant pressure.

Units: J/kg/K.

Definition at line 965 of file ThermoPhase.h.

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

Referenced by PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), PureFluidPhase::reportCSV(), MolalityVPSSTP::reportCSV(), ThermoPhase::reportCSV(), SingleSpeciesTP::setState_HP(), ThermoPhase::setState_HPorUV(), SingleSpeciesTP::setState_SP(), ThermoPhase::setState_SPorSV(), and StFlow::updateThermo().

doublereal cv_mass ( ) const

inlineinherited

Specific heat at constant volume.

Units: J/kg/K.

Definition at line 972 of file ThermoPhase.h.

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

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

doublereal _RT ( ) const

inlineinherited

Return the Gas Constant multiplied by the current temperature.

The units are Joules kmol-1

Definition at line 981 of file ThermoPhase.h.

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

void setState_TPX	(	doublereal	t,
		doublereal	p,
		const doublereal *	x
	)

virtualinherited

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, and MixtureFugacityTP.

Definition at line 174 of file ThermoPhase.cpp.

References Phase::setMoleFractions(), ThermoPhase::setPressure(), and Phase::setTemperature().

Referenced by MultiTransport::getMassFluxes(), DustyGasTransport::getMolarFluxes(), MultiPhase::setMoles(), and MultiPhase::setPhaseMoleFractions().

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

Definition at line 181 of file ThermoPhase.cpp.

References Phase::setMoleFractionsByName(), ThermoPhase::setPressure(), and Phase::setTemperature().

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

Definition at line 188 of file ThermoPhase.cpp.

References ThermoPhase::err(), Phase::nSpecies(), Cantera::parseCompString(), CanteraError::save(), Phase::setMoleFractionsByName(), ThermoPhase::setPressure(), Phase::setTemperature(), and Phase::speciesName().

void setState_TPY	(	doublereal	t,
		doublereal	p,
		const doublereal *	y
	)

inherited

Set the internally stored 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.

Definition at line 206 of file ThermoPhase.cpp.

References Phase::setMassFractions(), ThermoPhase::setPressure(), and Phase::setTemperature().

void setState_TPY	(	doublereal	t,
		doublereal	p,
		compositionMap &	y
	)

inherited

Set the internally stored 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

Definition at line 214 of file ThermoPhase.cpp.

References Phase::setMassFractionsByName(), ThermoPhase::setPressure(), and Phase::setTemperature().

void setState_TPY	(	doublereal	t,
		doublereal	p,
		const std::string &	y
	)

inherited

Set the internally stored 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

Definition at line 222 of file ThermoPhase.cpp.

References ThermoPhase::err(), Phase::nSpecies(), Cantera::parseCompString(), CanteraError::save(), Phase::setMassFractionsByName(), ThermoPhase::setPressure(), Phase::setTemperature(), and Phase::speciesName().

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.

Definition at line 249 of file ThermoPhase.cpp.

References Phase::setMoleFractions(), and ThermoPhase::setPressure().

Referenced by vcs_VolPhase::_updateMoleFractionDependencies(), IdealSolnGasVPSS::setToEquilState(), RedlichKwongMFTP::setToEquilState(), IdealGasPhase::setToEquilState(), and IdealSolidSolnPhase::setToEquilState().

void setState_PY	(	doublereal	p,
		doublereal *	y
	)

inherited

Set the internally stored 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.

Definition at line 256 of file ThermoPhase.cpp.

References Phase::setMassFractions(), and ThermoPhase::setPressure().

void setState_HP	(	doublereal	h,
		doublereal	p,
		doublereal	tol = `1.e-4`
	)

virtualinherited

Set the internally stored 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 SingleSpeciesTP, and PureFluidPhase.

Definition at line 263 of file ThermoPhase.cpp.

References ThermoPhase::setState_HPorUV().

Referenced by FlowReactor::updateState(), and ConstPressureReactor::updateState().

void setState_UV	(	doublereal	u,
		doublereal	v,
		doublereal	tol = `1.e-4`
	)

virtualinherited

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 SingleSpeciesTP, and PureFluidPhase.

Definition at line 270 of file ThermoPhase.cpp.

References ThermoPhase::setState_HPorUV().

Referenced by Reactor::updateState().

void setState_SP	(	doublereal	s,
		doublereal	p,
		doublereal	tol = `1.e-4`
	)

virtualinherited

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 SingleSpeciesTP, and PureFluidPhase.

Definition at line 546 of file ThermoPhase.cpp.

References ThermoPhase::setState_SPorSV().

void setState_SV	(	doublereal	s,
		doublereal	v,
		doublereal	tol = `1.e-4`
	)

virtualinherited

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 SingleSpeciesTP, and PureFluidPhase.

Definition at line 553 of file ThermoPhase.cpp.

References ThermoPhase::setState_SPorSV().

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 stored 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 1106 of file ThermoPhase.cpp.

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

Referenced by Cantera::equilibrate(), ChemEquil::equilibrate(), and Cantera::vcs_equilibrate().

bool getElementPotentials ( doublereal * lambda ) const

inherited

Returns the element potentials stored in the ThermoPhase object.

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

Parameters

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

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

Definition at line 1129 of file ThermoPhase.cpp.

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

Referenced by ChemEquil::equilibrate().

virtual doublereal satTemperature ( doublereal p ) const

inlinevirtualinherited

Return the saturation temperature given the pressure.

Parameters

p	Pressure (Pa)

Reimplemented in HMWSoln, DebyeHuckel, SingleSpeciesTP, and PureFluidPhase.

Definition at line 1267 of file ThermoPhase.h.

References ThermoPhase::err().

virtual doublereal satPressure ( doublereal t ) const

inlinevirtualinherited

Return the saturation pressure given the temperature.

Parameters

t	Temperature (Kelvin)

Reimplemented in HMWSoln, DebyeHuckel, SingleSpeciesTP, PureFluidPhase, and WaterSSTP.

Definition at line 1276 of file ThermoPhase.h.

References ThermoPhase::err().

virtual doublereal vaporFraction ( ) const

inlinevirtualinherited

Return the fraction of vapor at the current conditions.

Reimplemented in HMWSoln, DebyeHuckel, SingleSpeciesTP, PureFluidPhase, and WaterSSTP.

Definition at line 1282 of file ThermoPhase.h.

References ThermoPhase::err().

virtual void setState_Tsat	(	doublereal	t,
		doublereal	x
	)

inlinevirtualinherited

Set the state to a saturated system at a particular temperature.

Parameters

t	Temperature (kelvin)
x	Fraction of vapor

Reimplemented in HMWSoln, DebyeHuckel, SingleSpeciesTP, and PureFluidPhase.

Definition at line 1292 of file ThermoPhase.h.

References ThermoPhase::err().

virtual void setState_Psat	(	doublereal	p,
		doublereal	x
	)

inlinevirtualinherited

Set the state to a saturated system at a particular pressure.

Parameters

p	Pressure (Pa)
x	Fraction of vapor

Reimplemented in HMWSoln, DebyeHuckel, SingleSpeciesTP, and PureFluidPhase.

Definition at line 1301 of file ThermoPhase.h.

References ThermoPhase::err().

void saveSpeciesData	(	const size_t	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.

Parameters

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

Definition at line 1050 of file ThermoPhase.cpp.

References ThermoPhase::m_speciesData.

Referenced by FixedChemPotSSTP::FixedChemPotSSTP(), and Cantera::importPhase().

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.

Definition at line 1060 of file ThermoPhase.cpp.

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

Referenced by MineralEQ3::initThermoXML(), DebyeHuckel::initThermoXML(), TransportFactory::initTransport(), LatticeSolidPhase::installSlavePhases(), and TransportFactory::setupLiquidTransport().

void setSpeciesThermo ( SpeciesThermo * spthermo )

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.

Definition at line 886 of file ThermoPhase.cpp.

References ThermoPhase::m_spthermo.

Referenced by FixedChemPotSSTP::FixedChemPotSSTP(), Cantera::importPhase(), LatticeSolidPhase::installSlavePhases(), and VPSSMgrFactory::newVPSSMgr().

SpeciesThermo & speciesThermo ( int k = -1 )

virtualinherited

Return a changeable reference to the calculation manager for species reference-state thermodynamic properties.

Parameters

k	Speices id. The default is -1, meaning return the default

Reimplemented in LatticeSolidPhase.

Definition at line 904 of file ThermoPhase.cpp.

References ThermoPhase::m_spthermo.

Referenced by PDSS_ConstVol::constructPDSSXML(), PDSS_SSVol::constructPDSSXML(), PDSS_ConstVol::initThermo(), PDSS_IdealGas::initThermo(), PDSS_IonsFromNeutral::initThermo(), PDSS_SSVol::initThermo(), VPSSMgrFactory::newVPSSMgr(), and PDSS::PDSS().

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

virtualinherited

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 928 of file ThermoPhase.cpp.

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

void installSlavePhases ( Cantera::XML_Node * phaseNode )

virtualinherited

Add in species from Slave phases.

This hook is used for cSS_CONVENTION_SLAVE phases

Parameters

phaseNode XML Element for the phase

Reimplemented in LatticeSolidPhase.

Definition at line 1045 of file ThermoPhase.cpp.

Referenced by Cantera::importPhase().

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

inlinevirtualinherited

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

Parameters

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

Reimplemented in MixedSolventElectrolyte, MargulesVPSSTP, RedlichKisterVPSSTP, PhaseCombo_Interaction, and IonsFromNeutralVPSSTP.

Definition at line 1511 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by IonsFromNeutralVPSSTP::getdlnActCoeffds(), and LiquidTransport::update_Grad_lnAC().

virtual void getdlnActCoeffdlnX_diag ( doublereal * dlnActCoeffdlnX_diag ) const

inlinevirtualinherited

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

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 mole fraction variable that represents the standard state. This quantity is to be used in conjunction with derivatives of that mole fraction variable when the derivative of the chemical potential is taken.

units = dimensionless

Parameters

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

Reimplemented in MixedSolventElectrolyte, MargulesVPSSTP, RedlichKisterVPSSTP, PhaseCombo_Interaction, and IonsFromNeutralVPSSTP.

Definition at line 1533 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnX_diag().

XML_Node & xml ( )

inherited

Returns a reference to the XML_Node stored 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 125 of file Phase.cpp.

References Phase::m_xml.

std::string id ( ) const

inherited

Return the string id for the phase.

Definition at line 130 of file Phase.cpp.

References Phase::m_id.

Referenced by Kinetics::assignShallowPointers(), Cantera::equilibrate(), Cantera::getEfficiencies(), Cantera::importPhase(), LatticeSolidPhase::installSlavePhases(), Kinetics::kineticsSpeciesIndex(), MultiPhase::phaseIndex(), MultiPhase::phaseName(), solveProb::print_header(), RedlichKwongMFTP::RedlichKwongMFTP(), Phase::setID(), LatticeSolidPhase::setParametersFromXML(), vcs_VolPhase::transferElementsFM(), and Cantera::vcs_equilibrate().

void setID ( std::string id )

inherited

Set the string id for the phase.

Parameters

id	String id of the phase

Definition at line 135 of file Phase.cpp.

References Phase::id(), and Phase::m_id.

Referenced by FixedChemPotSSTP::FixedChemPotSSTP(), and Cantera::importPhase().

std::string name ( ) const

inherited

Return the name of the phase.

Definition at line 140 of file Phase.cpp.

References Phase::m_name.

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

void setName ( std::string nm )

inherited

Sets the string name for the phase.

Parameters

nm	String name of the phase

Definition at line 145 of file Phase.cpp.

References Phase::m_name.

Referenced by FixedChemPotSSTP::FixedChemPotSSTP(), and Cantera::importPhase().

string elementName ( size_t m ) const

inherited

Name of the element with index m.

Parameters

m	Element index.

Definition at line 169 of file Phase.cpp.

References Phase::checkElementIndex(), and Phase::m_elementNames.

Referenced by MultiPhase::addPhase(), Cantera::checkRxnElementBalance(), Cantera::convertDGFormation(), PDSS_HKFT::convertDGFormation(), ChemEquil::equilibrate(), ChemEquil::equilResidual(), ChemEquil::estimateElementPotentials(), ChemEquil::estimateEP_Brinkley(), MolalityVPSSTP::findCLMIndex(), ChemEquil::initialize(), LatticeSolidPhase::installSlavePhases(), Cantera::installSpecies(), ChemEquil::setInitialMoles(), and vcs_VolPhase::transferElementsFM().

size_t elementIndex ( std::string name ) const

inherited

Return the index of element named 'name'.

The index is an integer assigned to each element in the order it was added. Returns npos if the specified element is not found.

Parameters

name	Name of the element

Definition at line 175 of file Phase.cpp.

References Phase::m_elementNames, Phase::m_mm, and Cantera::npos.

Referenced by Phase::addUniqueElementAfterFreeze(), MultiPhase::init(), WaterSSTP::initThermoXML(), LatticeSolidPhase::installSlavePhases(), Cantera::installSpecies(), Cantera::LookupGe(), and PDSS_HKFT::LookupGe().

const vector< string > & elementNames ( ) const

inherited

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

Definition at line 185 of file Phase.cpp.

References Phase::m_elementNames.

Referenced by ChemEquil::equilibrate(), ChemEquil::estimateEP_Brinkley(), and IonsFromNeutralVPSSTP::initThermoXML().

doublereal atomicWeight ( size_t m ) const

inherited

Atomic weight of element m.

Parameters

m	Element index

Definition at line 190 of file Phase.cpp.

References Phase::m_atomicWeights.

Referenced by ChemEquil::initialize(), and WaterSSTP::initThermoXML().

doublereal entropyElement298 ( size_t m ) const

inherited

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

Parameters

m	Element index

Definition at line 195 of file Phase.cpp.

References AssertThrowMsg, AssertTrace, ENTROPY298_UNKNOWN, Phase::m_entropy298, and Phase::m_mm.

Referenced by LatticeSolidPhase::installSlavePhases(), Cantera::LookupGe(), and PDSS_HKFT::LookupGe().

int atomicNumber ( size_t m ) const

inherited

Atomic number of element m.

Parameters

m	Element index

Definition at line 209 of file Phase.cpp.

References Phase::m_atomicNumbers.

Referenced by MultiPhase::addPhase(), and LatticeSolidPhase::installSlavePhases().

int elementType ( size_t m ) const

inherited

Return the element constraint type Possible types include:

CT_ELEM_TYPE_TURNEDOFF -1 CT_ELEM_TYPE_ABSPOS 0 CT_ELEM_TYPE_ELECTRONCHARGE 1 CT_ELEM_TYPE_CHARGENEUTRALITY 2 CT_ELEM_TYPE_LATTICERATIO 3 CT_ELEM_TYPE_KINETICFROZEN 4 CT_ELEM_TYPE_SURFACECONSTRAINT 5 CT_ELEM_TYPE_OTHERCONSTRAINT 6

The default is CT_ELEM_TYPE_ABSPOS.

Parameters

m	Element index

Returns: Returns the element type

Definition at line 214 of file Phase.cpp.

References Phase::m_elem_type.

Referenced by LatticeSolidPhase::installSlavePhases(), and vcs_VolPhase::transferElementsFM().

int changeElementType	(	int	m,
		int	elem_type
	)

inherited

Change the element type of the mth constraint Reassigns an element type.

Parameters

m	Element index
elem_type	New elem type to be assigned

Returns: Returns the old element type

Definition at line 219 of file Phase.cpp.

References Phase::m_elem_type.

const vector_fp & atomicWeights ( ) const

inherited

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

Definition at line 204 of file Phase.cpp.

References Phase::m_atomicWeights.

Referenced by LatticeSolidPhase::installSlavePhases().

size_t nElements ( ) const

inherited

void checkElementIndex ( size_t m ) const

inherited

Check that the specified element index is in range Throws an exception if m is greater than nElements()-1.

Definition at line 155 of file Phase.cpp.

References Phase::m_mm.

Referenced by Phase::elementName(), and Phase::nAtoms().

void checkElementArraySize ( size_t mm ) const

inherited

Check that an array size is at least nElements() Throws an exception if mm is less than nElements().

Used before calls which take an array pointer.

Definition at line 162 of file Phase.cpp.

References Phase::m_mm.

doublereal nAtoms	(	size_t	k,
		size_t	m
	)		const

inherited

Number of atoms of element m in species k.

Parameters

k	species index
m	element index

Definition at line 226 of file Phase.cpp.

References Phase::checkElementIndex(), Phase::checkSpeciesIndex(), Phase::m_mm, and Phase::m_speciesComp.

Referenced by Cantera::checkRxnElementBalance(), Cantera::convertDGFormation(), PDSS_HKFT::convertDGFormation(), MolalityVPSSTP::findCLMIndex(), MultiPhase::init(), ChemEquil::initialize(), IonsFromNeutralVPSSTP::initThermoXML(), IdealSolidSolnPhase::setToEquilState(), and vcs_VolPhase::transferElementsFM().

void getAtoms	(	size_t	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 233 of file Phase.cpp.

References Phase::m_mm, and Phase::m_speciesComp.

Referenced by LatticeSolidPhase::installSlavePhases().

size_t speciesIndex ( std::string name ) const

inherited

Returns the index of a species named 'name' within the Phase object.

The first species in the phase will have an index 0, and the last one will have an index of nSpecies() - 1.

Parameters

name	String name of the species. It may also be in the form phaseName:speciesName

Returns: The index of the species. If the name is not found, the value npos is returned.

Definition at line 240 of file Phase.cpp.

References Phase::m_id, Phase::m_kk, Phase::m_name, Phase::m_speciesNames, Cantera::npos, and Cantera::parseSpeciesName().

Referenced by PDSS_IonsFromNeutral::constructPDSSXML(), TransportFactory::getLiquidInteractionsTransportData(), TransportFactory::getLiquidSpeciesTransportData(), Cantera::getStick(), HMWSoln::HMWSoln(), Cantera::importSolution(), LiquidTranInteraction::init(), DebyeHuckel::initThermoXML(), FlowDevice::install(), Kinetics::kineticsSpeciesIndex(), MargulesVPSSTP::MargulesVPSSTP(), Phase::massFraction(), MixedSolventElectrolyte::MixedSolventElectrolyte(), Phase::moleFraction(), PhaseCombo_Interaction::PhaseCombo_Interaction(), PhaseCombo_Interaction::readXMLBinarySpecies(), RedlichKisterVPSSTP::readXMLBinarySpecies(), MargulesVPSSTP::readXMLBinarySpecies(), MixedSolventElectrolyte::readXMLBinarySpecies(), RedlichKwongMFTP::readXMLCrossFluid(), RedlichKwongMFTP::readXMLPureFluid(), RedlichKisterVPSSTP::RedlichKisterVPSSTP(), MolalityVPSSTP::report(), MolalityVPSSTP::reportCSV(), and Kinetics::speciesPhase().

string speciesName ( size_t k ) const

inherited

Name of the species with index k.

Parameters

k	index of the species

Definition at line 257 of file Phase.cpp.

References Phase::checkSpeciesIndex(), and Phase::m_speciesNames.

Referenced by StFlow::componentName(), ReactingSurf1D::componentName(), ChemEquil::estimateElementPotentials(), ChemEquil::estimateEP_Brinkley(), MolalityVPSSTP::findCLMIndex(), TransportFactory::fitProperties(), AqueousTransport::getLiquidTransportData(), Phase::getMoleFractionsByName(), Cantera::importSolution(), MultiPhase::init(), ChemEquil::initialize(), LiquidTransport::initLiquid(), SimpleTransport::initLiquid(), IdealMolalSoln::initThermoXML(), DebyeHuckel::initThermoXML(), FlowDevice::install(), LatticeSolidPhase::installSlavePhases(), Kinetics::kineticsSpeciesName(), solveProb::print_header(), HMWSoln::printCoeffs(), PhaseCombo_Interaction::readXMLBinarySpecies(), RedlichKisterVPSSTP::readXMLBinarySpecies(), MargulesVPSSTP::readXMLBinarySpecies(), MixedSolventElectrolyte::readXMLBinarySpecies(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), PureFluidPhase::reportCSV(), vcs_MultiPhaseEquil::reportCSV(), MolalityVPSSTP::reportCSV(), ThermoPhase::reportCSV(), HMWSoln::s_updatePitzer_d2lnMolalityActCoeff_dT2(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dP(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dT(), HMWSoln::s_updatePitzer_lnMolalityActCoeff(), StFlow::save(), SurfPhase::setCoveragesByName(), ChemEquil::setInitialMoles(), Phase::setMassFractionsByName(), MolalityVPSSTP::setMolalitiesByName(), Phase::setMoleFractionsByName(), ThermoPhase::setState_TPX(), ThermoPhase::setState_TPY(), Inlet1D::showSolution(), ReactingSurf1D::showSolution(), Phase::speciesSPName(), and ChemEquil::update().

std::string speciesSPName ( int k ) const

inherited

Returns the expanded species name of a species, including the phase name This is guaranteed to be unique within a Cantera problem.

Parameters

k	Species index within the phase

Returns: The "phaseName:speciesName" string

Definition at line 282 of file Phase.cpp.

References Phase::m_name, and Phase::speciesName().

const vector< string > & speciesNames ( ) const

inherited

Return a const reference to the vector of species names.

Definition at line 263 of file Phase.cpp.

References Phase::m_speciesNames.

Referenced by PDSS_ConstVol::constructPDSSFile(), PDSS_HKFT::constructPDSSFile(), PDSS_IonsFromNeutral::constructPDSSFile(), PDSS_SSVol::constructPDSSFile(), VPSSMgr_ConstVol::initThermoXML(), VPSSMgr_Water_ConstVol::initThermoXML(), VPSSMgr_Water_HKFT::initThermoXML(), IdealMolalSoln::initThermoXML(), LatticePhase::initThermoXML(), IdealSolidSolnPhase::initThermoXML(), DebyeHuckel::initThermoXML(), TransportFactory::setupLiquidTransport(), and TransportFactory::setupMM().

size_t nSpecies ( ) const

inlineinherited

Returns the number of species in the phase.

Definition at line 252 of file Phase.h.

References Phase::m_kk.

Referenced by MultiPhase::addPhase(), InterfaceKinetics::applyButlerVolmerCorrection(), Kinetics::assignShallowPointers(), MultiPhase::calcElemAbundances(), Phase::chargeDensity(), MultiPhaseEquil::computeReactionSteps(), PDSS_IonsFromNeutral::constructPDSSXML(), RedlichKisterVPSSTP::cp_mole(), MargulesVPSSTP::cp_mole(), MixedSolventElectrolyte::cp_mole(), PhaseCombo_Interaction::cp_mole(), SolidTransport::electricalConductivity(), RedlichKisterVPSSTP::enthalpy_mole(), MargulesVPSSTP::enthalpy_mole(), MixedSolventElectrolyte::enthalpy_mole(), PhaseCombo_Interaction::enthalpy_mole(), RedlichKisterVPSSTP::entropy_mole(), MargulesVPSSTP::entropy_mole(), MixedSolventElectrolyte::entropy_mole(), PhaseCombo_Interaction::entropy_mole(), ChemEquil::equilibrate(), vcs_MultiPhaseEquil::equilibrate_TP(), ChemEquil::estimateElementPotentials(), ThermoPhase::getActivities(), MetalPhase::getActivityConcentrations(), MetalPhase::getChemPotentials(), IonsFromNeutralVPSSTP::getdlnActCoeffds(), MetalPhase::getEnthalpy_RT(), MetalPhase::getEntropy_R(), AqueousKinetics::getEquilibriumConstants(), InterfaceKinetics::getEquilibriumConstants(), MultiTransport::getMassFluxes(), LTI_Pairwise_Interaction::getMatrixTransProp(), LTI_StefanMaxwell_PPN::getMatrixTransProp(), SolidTransport::getMixDiffCoeffs(), LTI_MoleFracs::getMixTransProp(), LTI_MassFracs::getMixTransProp(), LTI_Log_MoleFracs::getMixTransProp(), LTI_Pairwise_Interaction::getMixTransProp(), LTI_StefanMaxwell_PPN::getMixTransProp(), LTI_MoleFracs_ExpT::getMixTransProp(), SolidTransport::getMobilities(), MultiTransport::getMolarFluxes(), Phase::getMoleFractionsByName(), MultiPhase::getMoles(), MetalPhase::getStandardChemPotentials(), ImplicitSurfChem::ImplicitSurfChem(), Cantera::importSolution(), LiquidTranInteraction::init(), MultiPhase::init(), AqueousKinetics::init(), GasKinetics::init(), InterfaceKinetics::init(), GasTransport::initGas(), ChemEquil::initialize(), DustyGasTransport::initialize(), PseudoBinaryVPSSTP::initLengths(), IdealSolnGasVPSS::initLengths(), MolarityIonicVPSSTP::initLengths(), GibbsExcessVPSSTP::initLengths(), VPStandardStateTP::initLengths(), IonsFromNeutralVPSSTP::initLengths(), MixtureFugacityTP::initLengths(), VPSSMgr::initLengths(), PhaseCombo_Interaction::initLengths(), RedlichKisterVPSSTP::initLengths(), MargulesVPSSTP::initLengths(), MixedSolventElectrolyte::initLengths(), MolalityVPSSTP::initLengths(), IdealMolalSoln::initLengths(), IdealSolidSolnPhase::initLengths(), DebyeHuckel::initLengths(), HMWSoln::initLengths(), LiquidTransport::initLiquid(), SimpleTransport::initLiquid(), AqueousTransport::initLiquid(), ConstDensityThermo::initThermo(), StoichSubstance::initThermo(), StoichSubstanceSSTP::initThermo(), LatticeSolidPhase::initThermo(), SingleSpeciesTP::initThermo(), LatticePhase::initThermo(), FlowDevice::install(), rxninfo::installReaction(), LatticeSolidPhase::installSlavePhases(), Kinetics::nTotalSpecies(), solveProb::print_header(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), PureFluidPhase::reportCSV(), vcs_MultiPhaseEquil::reportCSV(), MolalityVPSSTP::reportCSV(), ThermoPhase::reportCSV(), Phase::restoreState(), IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN(), Phase::saveState(), Kinetics::selectPhase(), ImplicitSurfChem::setConcSpecies(), SurfPhase::setCoveragesByName(), Phase::setMassFractionsByName(), MolalityVPSSTP::setMolalitiesByName(), Phase::setMoleFractionsByName(), MultiPhase::setMoles(), SolidTransport::setParameters(), MultiPhase::setPhaseMoleFractions(), vcs_VolPhase::setPtrThermoPhase(), ThermoPhase::setState_TPX(), ThermoPhase::setState_TPY(), Transport::setThermo(), ReactorBase::setThermoMgr(), TransportFactory::setupLiquidTransport(), TransportFactory::setupMM(), Inlet1D::showSolution(), solveSP::solveSP(), StFlow::StFlow(), vcs_VolPhase::transferElementsFM(), AqueousKinetics::updateKc(), InterfaceKinetics::updateKc(), ConstPressureReactor::updateState(), Reactor::updateState(), and MultiPhase::uploadMoleFractionsFromPhases().

void checkSpeciesIndex ( size_t k ) const

inherited

Check that the specified species index is in range Throws an exception if k is greater than nSpecies()-1.

Definition at line 268 of file Phase.cpp.

References Phase::m_kk.

Referenced by Phase::concentration(), Phase::massFraction(), Phase::molecularWeight(), Phase::moleFraction(), Phase::nAtoms(), and Phase::speciesName().

void checkSpeciesArraySize ( size_t kk ) const

inherited

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

Used before calls which take an array pointer.

Definition at line 275 of file Phase.cpp.

References Phase::m_kk.

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.

Definition at line 288 of file Phase.cpp.

References Phase::nSpecies().

Referenced by ChemEquil::equilibrate(), ChemEquil::estimateEP_Brinkley(), TransportFactory::newTransport(), ReactorBase::setThermoMgr(), FlowReactor::updateState(), ConstPressureReactor::updateState(), and Reactor::updateState().

void saveState	(	size_t	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 293 of file Phase.cpp.

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

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 300 of file Phase.cpp.

Referenced by ChemEquil::equilibrate(), ChemEquil::estimateEP_Brinkley(), MultiTransport::getMassFluxes(), FlowReactor::initialize(), ConstPressureReactor::initialize(), Reactor::initialize(), and TransportFactory::newTransport().

void restoreState	(	size_t	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 305 of file Phase.cpp.

References Phase::nSpecies(), Phase::setDensity(), Phase::setMassFractions_NoNorm(), and Phase::setTemperature().

void setMoleFractionsByName ( compositionMap & xMap )

inherited

Set the species mole fractions by name.

@param xMap map from species names to mole fraction values.

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

Definition at line 362 of file Phase.cpp.

References Phase::nSpecies(), Phase::setMoleFractions(), and Phase::speciesName().

Referenced by Inlet1D::setMoleFractions(), OutletRes1D::setMoleFractions(), Phase::setMoleFractionsByName(), ThermoPhase::setState_TPX(), Phase::setState_TRX(), MixtureFugacityTP::setStateFromXML(), and ThermoPhase::setStateFromXML().

void setMoleFractionsByName ( const std::string & x )

inherited

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

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 376 of file Phase.cpp.

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

void setMassFractionsByName ( compositionMap & yMap )

inherited

Set the species mass fractions by name.

@param yMap map from species names to mass fraction values.

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

Definition at line 416 of file Phase.cpp.

References Phase::nSpecies(), Phase::setMassFractions(), and Phase::speciesName().

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

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 430 of file Phase.cpp.

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

void setState_TRX	(	doublereal	t,
		doublereal	dens,
		const doublereal *	x
	)

inherited

Set the internally stored temperature (K), density, and mole fractions.

Parameters

t	Temperature in kelvin
dens	Density (kg/m^3)
x	vector of species mole fractions, length m_kk

Definition at line 441 of file Phase.cpp.

References Phase::setDensity(), Phase::setMoleFractions(), and Phase::setTemperature().

void setState_TRX	(	doublereal	t,
		doublereal	dens,
		compositionMap &	x
	)

inherited

Set the internally stored temperature (K), density, and mole fractions.

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 455 of file Phase.cpp.

References Phase::setDensity(), Phase::setMoleFractionsByName(), and Phase::setTemperature().

void setState_TRY	(	doublereal	t,
		doublereal	dens,
		const doublereal *	y
	)

inherited

Set the internally stored temperature (K), density, and mass fractions.

Parameters

t	Temperature in kelvin
dens	Density (kg/m^3)
y	vector of species mass fractions, length m_kk

Definition at line 462 of file Phase.cpp.

References Phase::setDensity(), Phase::setMassFractions(), and Phase::setTemperature().

void setState_TRY	(	doublereal	t,
		doublereal	dens,
		compositionMap &	y
	)

inherited

Set the internally stored temperature (K), density, and mass fractions.

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 469 of file Phase.cpp.

References Phase::setDensity(), Phase::setMassFractionsByName(), and Phase::setTemperature().

void setState_TNX	(	doublereal	t,
		doublereal	n,
		const doublereal *	x
	)

inherited

Set the internally stored temperature (K), molar density (kmol/m^3), and mole fractions.

Parameters

t	Temperature in kelvin
n	molar density (kmol/m^3)
x	vector of species mole fractions, length m_kk

Definition at line 448 of file Phase.cpp.

References Phase::setMolarDensity(), Phase::setMoleFractions(), and Phase::setTemperature().

void setState_TR	(	doublereal	t,
		doublereal	rho
	)

inherited

Set the internally stored temperature (K) and density (kg/m^3)

Parameters

t	Temperature in kelvin
rho	Density (kg/m^3)

Definition at line 476 of file Phase.cpp.

References Phase::setDensity(), and Phase::setTemperature().

Referenced by PureFluidPhase::setState_HP(), PureFluidPhase::setState_SP(), PureFluidPhase::setState_SV(), PDSS_IonsFromNeutral::setState_TR(), and PureFluidPhase::setState_UV().

void setState_TX	(	doublereal	t,
		doublereal *	x
	)

inherited

Set the internally stored temperature (K) and mole fractions.

Parameters

t	Temperature in kelvin
x	vector of species mole fractions, length m_kk

Definition at line 482 of file Phase.cpp.

References Phase::setMoleFractions(), and Phase::setTemperature().

void setState_TY	(	doublereal	t,
		doublereal *	y
	)

inherited

Set the internally stored temperature (K) and mass fractions.

Parameters

t	Temperature in kelvin
y	vector of species mass fractions, length m_kk

Definition at line 488 of file Phase.cpp.

References Phase::setMassFractions(), and Phase::setTemperature().

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 m_kk

Definition at line 494 of file Phase.cpp.

References Phase::setDensity(), and Phase::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 m_kk

Definition at line 500 of file Phase.cpp.

References Phase::setDensity(), and Phase::setMassFractions().

doublereal molecularWeight ( size_t 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 506 of file Phase.cpp.

References Phase::checkSpeciesIndex(), and Phase::m_molwts.

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

doublereal molarMass ( size_t k ) const

inlineinherited

Return the Molar mass of species k Alternate name for molecular weight.

@param k  index for species
@return   Return the molar mass of species k kg/kmol.

Deprecated:: use molecularWeight instead

Definition at line 388 of file Phase.h.

References Phase::molecularWeight().

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 512 of file Phase.cpp.

References Phase::molecularWeights().

void getMolecularWeights	(	int	iwt,
		doublereal *	weights
	)		const

inherited

Copy the vector of molecular weights into array weights.

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

Deprecated:

Definition at line 521 of file Phase.cpp.

References Phase::molecularWeights().

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 527 of file Phase.cpp.

References Phase::molecularWeights().

const vector_fp & molecularWeights ( ) const

inherited

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

units = kg / kmol

Definition at line 533 of file Phase.cpp.

References Phase::m_molwts.

Referenced by ReactingSurf1D::eval(), Phase::freezeSpecies(), Phase::getMolecularWeights(), MixTransport::getSpeciesFluxes(), AqueousTransport::getSpeciesFluxesExt(), SimpleTransport::getSpeciesFluxesExt(), Cantera::getStick(), GasTransport::initGas(), DustyGasTransport::initialize(), LiquidTransport::initLiquid(), SimpleTransport::initLiquid(), AqueousTransport::initLiquid(), TransportFactory::setupLiquidTransport(), TransportFactory::setupMM(), AqueousTransport::stefan_maxwell_solve(), LiquidTransport::stefan_maxwell_solve(), and StFlow::StFlow().

doublereal size ( size_t k ) const

inlineinherited

This routine returns the size of species k.

Parameters

k	index of the species

Returns: The size of the species. Units are meters.

Definition at line 413 of file Phase.h.

References Phase::m_speciesSize.

void getMoleFractionsByName ( compositionMap & x ) const

inherited

Get the mole fractions by name.

Parameters

[out] x composition map containing the species mole fractions.

Definition at line 538 of file Phase.cpp.

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

doublereal moleFraction ( size_t k ) const

inherited

Return the mole fraction of a single species.

Parameters

k	species index

Returns: Mole fraction of the species

Definition at line 552 of file Phase.cpp.

References Phase::checkSpeciesIndex(), Phase::m_mmw, and Phase::m_ym.

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

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 558 of file Phase.cpp.

References Phase::moleFraction(), Cantera::npos, and Phase::speciesIndex().

doublereal massFraction ( size_t k ) const

inherited

Return the mass fraction of a single species.

Parameters

k	species index

Returns: Mass fraction of the species

Definition at line 573 of file Phase.cpp.

References Phase::checkSpeciesIndex(), and Phase::m_y.

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 579 of file Phase.cpp.

References Phase::massFractions(), Cantera::npos, and Phase::speciesIndex().

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 547 of file Phase.cpp.

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

Referenced by IdealMolalSoln::calcDensity(), DebyeHuckel::calcDensity(), HMWSoln::calcDensity(), IonsFromNeutralVPSSTP::calcIonMoleFractions(), MolalityVPSSTP::calcMolalities(), HMWSoln::calcMolalitiesCropped(), IdealMolalSoln::enthalpy_mole(), HMWSoln::enthalpy_mole(), ChemEquil::estimateElementPotentials(), ChemEquil::estimateEP_Brinkley(), GibbsExcessVPSSTP::getActivities(), LatticePhase::getActivityConcentrations(), MultiTransport::getMassFluxes(), LTI_Pairwise_Interaction::getMatrixTransProp(), LTI_StefanMaxwell_PPN::getMatrixTransProp(), LTI_MoleFracs::getMixTransProp(), LTI_Log_MoleFracs::getMixTransProp(), LTI_Pairwise_Interaction::getMixTransProp(), LTI_StefanMaxwell_PPN::getMixTransProp(), LTI_MoleFracs_ExpT::getMixTransProp(), LatticeSolidPhase::getMoleFractions(), DustyGasTransport::initialize(), GibbsExcessVPSSTP::initThermo(), HMWSoln::printCoeffs(), HMWSoln::relative_molal_enthalpy(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), PureFluidPhase::reportCSV(), MolalityVPSSTP::reportCSV(), ThermoPhase::reportCSV(), MixtureFugacityTP::setConcentrations(), GibbsExcessVPSSTP::setConcentrations(), MixtureFugacityTP::setMassFractions(), GibbsExcessVPSSTP::setMassFractions(), MixtureFugacityTP::setMassFractions_NoNorm(), GibbsExcessVPSSTP::setMassFractions_NoNorm(), MolalityVPSSTP::setMolalitiesByName(), MixtureFugacityTP::setMoleFractions(), GibbsExcessVPSSTP::setMoleFractions(), MixtureFugacityTP::setMoleFractions_NoNorm(), GibbsExcessVPSSTP::setMoleFractions_NoNorm(), MultiPhase::setMoles(), vcs_VolPhase::setPtrThermoPhase(), ThermoPhase::setReferenceComposition(), MixtureFugacityTP::setState_TP(), MixtureFugacityTP::setState_TR(), AqueousTransport::stefan_maxwell_solve(), ChemEquil::update(), MixTransport::update_C(), MultiTransport::update_C(), AqueousTransport::update_C(), SimpleTransport::update_C(), LiquidTransport::update_C(), solveSP::updateMFKinSpecies(), DustyGasTransport::updateTransport_C(), and MultiPhase::uploadMoleFractionsFromPhases().

void setMoleFractions ( const doublereal *const x )

virtualinherited

Set the mole fractions to the specified values There is no restriction on the sum of the mole fraction vector.

Internally, the Phase object will normalize this vector before storing its contents.

Parameters

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

Reimplemented in IonsFromNeutralVPSSTP, GibbsExcessVPSSTP, LatticePhase, MixtureFugacityTP, IdealSolidSolnPhase, LatticeSolidPhase, and RedlichKwongMFTP.

Definition at line 317 of file Phase.cpp.

References Phase::m_kk, Phase::m_mmw, Phase::m_molwts, Phase::m_y, Phase::m_ym, ckr::max(), and Phase::stateMFChangeCalc().

void setMoleFractions_NoNorm ( const doublereal *const x )

virtualinherited

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 IonsFromNeutralVPSSTP, GibbsExcessVPSSTP, LatticePhase, MixtureFugacityTP, IdealSolidSolnPhase, and RedlichKwongMFTP.

Definition at line 350 of file Phase.cpp.

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

Referenced by MixtureFugacityTP::setMoleFractions_NoNorm(), GibbsExcessVPSSTP::setMoleFractions_NoNorm(), and IonsFromNeutralVPSSTP::setMoleFractions_NoNorm().

void getMassFractions ( doublereal *const y ) const

inherited

Get the species mass fractions.

Parameters

[out] y Array of mass fractions, length nSpecies()

Definition at line 589 of file Phase.cpp.

References Phase::m_y.

Referenced by LTI_MassFracs::getMixTransProp(), Cantera::importSolution(), PureFluidPhase::report(), ThermoPhase::report(), PureFluidPhase::reportCSV(), ThermoPhase::reportCSV(), Phase::saveState(), Inlet1D::setMoleFractions(), OutletRes1D::setMoleFractions(), and LiquidTransport::update_C().

const doublereal* massFractions ( ) const

inlineinherited

Return a const pointer to the mass fraction array.

Definition at line 469 of file Phase.h.

References Phase::m_y.

Referenced by MultiTransport::getMassFluxes(), MultiTransport::getSpeciesFluxes(), MixTransport::getSpeciesFluxes(), AqueousTransport::getSpeciesFluxesExt(), SimpleTransport::getSpeciesFluxesExt(), SimpleTransport::getSpeciesVdiff(), SimpleTransport::getSpeciesVdiffES(), and Phase::massFraction().

void setMassFractions ( const doublereal *const y )

virtualinherited

Set the mass fractions to the specified values and normalize them.

@param[in] y Array of unnormalized mass fraction values. Length

must be greater than or equal to the number of species. The Ptate object will normalize this vector before storing its contents.

Reimplemented in IonsFromNeutralVPSSTP, LatticePhase, GibbsExcessVPSSTP, MixtureFugacityTP, LatticeSolidPhase, IdealSolidSolnPhase, and RedlichKwongMFTP.

Definition at line 387 of file Phase.cpp.

References Phase::m_kk, Phase::m_mmw, Phase::m_rmolwts, Phase::m_y, Phase::m_ym, ckr::max(), Cantera::scale(), and Phase::stateMFChangeCalc().

Referenced by Cantera::importSolution(), IdealSolidSolnPhase::setMassFractions(), MixtureFugacityTP::setMassFractions(), GibbsExcessVPSSTP::setMassFractions(), LatticePhase::setMassFractions(), Phase::setMassFractionsByName(), ThermoPhase::setState_PY(), Phase::setState_RY(), ThermoPhase::setState_TPY(), Phase::setState_TRY(), Phase::setState_TY(), FlowReactor::updateState(), ConstPressureReactor::updateState(), and Reactor::updateState().

void setMassFractions_NoNorm ( const doublereal *const y )

virtualinherited

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 IonsFromNeutralVPSSTP, LatticePhase, GibbsExcessVPSSTP, MixtureFugacityTP, LatticeSolidPhase, IdealSolidSolnPhase, and RedlichKwongMFTP.

Definition at line 403 of file Phase.cpp.

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

Referenced by Phase::restoreState(), StFlow::setGas(), StFlow::setGasAtMidpoint(), IdealSolidSolnPhase::setMassFractions_NoNorm(), MixtureFugacityTP::setMassFractions_NoNorm(), GibbsExcessVPSSTP::setMassFractions_NoNorm(), and LatticePhase::setMassFractions_NoNorm().

void getConcentrations ( doublereal *const c ) const

inherited

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

@param[out] c Array of species concentrations Length must be

greater than or equal to the number of species.

Definition at line 600 of file Phase.cpp.

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

Referenced by ConstDensityThermo::getActivityConcentrations(), IdealSolnGasVPSS::getActivityConcentrations(), SurfPhase::getActivityConcentrations(), IdealGasPhase::getActivityConcentrations(), SurfPhase::getCoverages(), solveSP::solveSurfProb(), SimpleTransport::update_C(), and LiquidTransport::update_C().

doublereal concentration ( const size_t 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 594 of file Phase.cpp.

References Phase::checkSpeciesIndex(), Phase::m_dens, Phase::m_rmolwts, and Phase::m_y.

void setConcentrations ( const doublereal *const conc )

virtualinherited

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

[in] conc Array of concentrations in dimensional units. For bulk 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 numberof species in the phase.

Reimplemented in IonsFromNeutralVPSSTP, GibbsExcessVPSSTP, LatticePhase, MixtureFugacityTP, LatticeSolidPhase, IdealSolidSolnPhase, and RedlichKwongMFTP.

Definition at line 605 of file Phase.cpp.

References Phase::m_kk, Phase::m_mmw, Phase::m_molwts, Phase::m_y, Phase::m_ym, ckr::max(), Phase::setDensity(), and Phase::stateMFChangeCalc().

Referenced by IdealSolidSolnPhase::setConcentrations(), MixtureFugacityTP::setConcentrations(), LatticePhase::setConcentrations(), GibbsExcessVPSSTP::setConcentrations(), ImplicitSurfChem::setConcSpecies(), SurfPhase::setCoverages(), and SurfPhase::setCoveragesNoNorm().

const doublereal * moleFractdivMMW ( ) const

inherited

Returns a const 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 568 of file Phase.cpp.

References Phase::m_ym.

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

doublereal charge ( size_t k ) const

inherited

Dimensionless electrical charge of a single molecule of species k The charge is normalized by the the magnitude of the electron charge.

Parameters

k	species index

Definition at line 642 of file Phase.cpp.

References Phase::m_speciesCharge.

Referenced by InterfaceKinetics::applyButlerVolmerCorrection(), HMWSoln::calcMolalitiesCropped(), Phase::chargeDensity(), PDSS_HKFT::constructPDSSXML(), SolidTransport::electricalConductivity(), PureFluidPhase::getElectrochemPotentials(), PseudoBinaryVPSSTP::getElectrochemPotentials(), MolarityIonicVPSSTP::getElectrochemPotentials(), GibbsExcessVPSSTP::getElectrochemPotentials(), RedlichKisterVPSSTP::getElectrochemPotentials(), MargulesVPSSTP::getElectrochemPotentials(), ThermoPhase::getElectrochemPotentials(), MixedSolventElectrolyte::getElectrochemPotentials(), MolalityVPSSTP::getElectrochemPotentials(), PhaseCombo_Interaction::getElectrochemPotentials(), InterfaceKinetics::getEquilibriumConstants(), LiquidTransport::initLiquid(), SimpleTransport::initLiquid(), PDSS_HKFT::initThermo(), IonsFromNeutralVPSSTP::initThermoXML(), DebyeHuckel::initThermoXML(), LatticeSolidPhase::installSlavePhases(), HMWSoln::printCoeffs(), PhaseCombo_Interaction::readXMLBinarySpecies(), RedlichKisterVPSSTP::readXMLBinarySpecies(), MargulesVPSSTP::readXMLBinarySpecies(), MixedSolventElectrolyte::readXMLBinarySpecies(), HMWSoln::relative_molal_enthalpy(), HMWSoln::s_updatePitzer_d2lnMolalityActCoeff_dT2(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dP(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dT(), HMWSoln::s_updatePitzer_lnMolalityActCoeff(), MolalityVPSSTP::setMolalitiesByName(), vcs_VolPhase::transferElementsFM(), and InterfaceKinetics::updateKc().

doublereal chargeDensity ( ) const

inherited

Charge density [C/m^3].

Definition at line 647 of file Phase.cpp.

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

size_t nDim ( ) const

inlineinherited

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

Definition at line 523 of file Phase.h.

References Phase::m_ndim.

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

void setNDim ( size_t ndim )

inlineinherited

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 530 of file Phase.h.

References Phase::m_ndim.

Referenced by EdgePhase::EdgePhase(), FixedChemPotSSTP::FixedChemPotSSTP(), Cantera::importPhase(), EdgePhase::operator=(), and SurfPhase::SurfPhase().

doublereal temperature ( ) const

inlineinherited

Temperature (K).

Returns: The temperature of the phase

Definition at line 539 of file Phase.h.

References Phase::m_temp.

Referenced by ThermoPhase::_RT(), InterfaceKinetics::_update_rates_T(), MixtureFugacityTP::_updateReferenceStateThermo(), VPStandardStateTP::_updateStandardStateThermo(), ConstDensityThermo::_updateThermo(), SurfPhase::_updateThermo(), LatticeSolidPhase::_updateThermo(), SingleSpeciesTP::_updateThermo(), IdealGasPhase::_updateThermo(), LatticePhase::_updateThermo(), IdealSolidSolnPhase::_updateThermo(), DebyeHuckel::A_Debye_TP(), HMWSoln::A_Debye_TP(), MultiPhase::addPhase(), HMWSoln::ADebye_J(), HMWSoln::ADebye_L(), HMWSoln::ADebye_V(), InterfaceKinetics::applyButlerVolmerCorrection(), InterfaceKinetics::applyExchangeCurrentDensityFormulation(), IdealSolnGasVPSS::calcDensity(), MixtureFugacityTP::calculatePsat(), RedlichKwongMFTP::cp_mole(), SingleSpeciesTP::cv_mole(), HMWSoln::cv_mole(), DebyeHuckel::d2A_DebyedT2_TP(), HMWSoln::d2A_DebyedT2_TP(), DebyeHuckel::dA_DebyedP_TP(), HMWSoln::dA_DebyedP_TP(), DebyeHuckel::dA_DebyedT_TP(), HMWSoln::dA_DebyedT_TP(), WaterSSTP::dthermalExpansionCoeffdT(), IdealSolnGasVPSS::enthalpy_mole(), ConstDensityThermo::enthalpy_mole(), IdealSolidSolnPhase::enthalpy_mole(), LatticePhase::enthalpy_mole(), IdealGasPhase::enthalpy_mole(), ChemEquil::equilibrate(), ChemEquil::estimateElementPotentials(), ChemEquil::estimateEP_Brinkley(), FixedChemPotSSTP::FixedChemPotSSTP(), RedlichKwongMFTP::getActivityCoefficients(), ConstDensityThermo::getChemPotentials(), SurfPhase::getChemPotentials(), MolarityIonicVPSSTP::getChemPotentials(), IdealSolnGasVPSS::getChemPotentials(), IonsFromNeutralVPSSTP::getChemPotentials(), RedlichKwongMFTP::getChemPotentials(), RedlichKisterVPSSTP::getChemPotentials(), MargulesVPSSTP::getChemPotentials(), MixedSolventElectrolyte::getChemPotentials(), PhaseCombo_Interaction::getChemPotentials(), IdealSolidSolnPhase::getChemPotentials(), IdealMolalSoln::getChemPotentials(), IdealGasPhase::getChemPotentials(), LatticePhase::getChemPotentials(), DebyeHuckel::getChemPotentials(), HMWSoln::getChemPotentials(), StoichSubstance::getChemPotentials_RT(), SingleSpeciesTP::getChemPotentials_RT(), IdealSolidSolnPhase::getChemPotentials_RT(), WaterSSTP::getCp_R_ref(), AqueousKinetics::getDeltaSSEnthalpy(), GasKinetics::getDeltaSSEnthalpy(), InterfaceKinetics::getDeltaSSEnthalpy(), PhaseCombo_Interaction::getdlnActCoeffds(), MargulesVPSSTP::getdlnActCoeffds(), MixedSolventElectrolyte::getdlnActCoeffds(), ThermoPhase::getElementPotentials(), WaterSSTP::getEnthalpy_RT(), StoichSubstance::getEnthalpy_RT(), StoichSubstanceSSTP::getEnthalpy_RT(), MineralEQ3::getEnthalpy_RT(), SurfPhase::getEnthalpy_RT(), IdealSolidSolnPhase::getEnthalpy_RT(), LatticePhase::getEnthalpy_RT(), WaterSSTP::getEnthalpy_RT_ref(), PureFluidPhase::getEnthalpy_RT_ref(), WaterSSTP::getEntropy_R_ref(), PureFluidPhase::getEntropy_R_ref(), AqueousKinetics::getEquilibriumConstants(), GasKinetics::getEquilibriumConstants(), InterfaceKinetics::getEquilibriumConstants(), StoichSubstance::getGibbs_ref(), PureFluidPhase::getGibbs_ref(), SingleSpeciesTP::getGibbs_ref(), LatticeSolidPhase::getGibbs_ref(), IdealSolidSolnPhase::getGibbs_ref(), LatticePhase::getGibbs_ref(), WaterSSTP::getGibbs_RT(), StoichSubstance::getGibbs_RT(), SurfPhase::getGibbs_RT(), WaterSSTP::getGibbs_RT_ref(), PureFluidPhase::getGibbs_RT_ref(), StoichSubstanceSSTP::getIntEnergy_RT(), MineralEQ3::getIntEnergy_RT(), IdealSolidSolnPhase::getIntEnergy_RT(), StoichSubstanceSSTP::getIntEnergy_RT_ref(), MineralEQ3::getIntEnergy_RT_ref(), MetalSHEelectrons::getIntEnergy_RT_ref(), IdealSolidSolnPhase::getIntEnergy_RT_ref(), LTI_Pairwise_Interaction::getMatrixTransProp(), LTI_StefanMaxwell_PPN::getMatrixTransProp(), SolidTransport::getMixDiffCoeffs(), LTI_MoleFracs::getMixTransProp(), LTI_MassFracs::getMixTransProp(), LTI_Log_MoleFracs::getMixTransProp(), LTI_MoleFracs_ExpT::getMixTransProp(), SolidTransport::getMobilities(), MolarityIonicVPSSTP::getPartialMolarCp(), RedlichKisterVPSSTP::getPartialMolarCp(), MargulesVPSSTP::getPartialMolarCp(), MixedSolventElectrolyte::getPartialMolarCp(), PhaseCombo_Interaction::getPartialMolarCp(), DebyeHuckel::getPartialMolarCp(), HMWSoln::getPartialMolarCp(), SurfPhase::getPartialMolarEnthalpies(), IdealSolnGasVPSS::getPartialMolarEnthalpies(), MolarityIonicVPSSTP::getPartialMolarEnthalpies(), SingleSpeciesTP::getPartialMolarEnthalpies(), IonsFromNeutralVPSSTP::getPartialMolarEnthalpies(), RedlichKwongMFTP::getPartialMolarEnthalpies(), RedlichKisterVPSSTP::getPartialMolarEnthalpies(), MargulesVPSSTP::getPartialMolarEnthalpies(), MixedSolventElectrolyte::getPartialMolarEnthalpies(), PhaseCombo_Interaction::getPartialMolarEnthalpies(), IdealGasPhase::getPartialMolarEnthalpies(), IdealSolidSolnPhase::getPartialMolarEnthalpies(), LatticePhase::getPartialMolarEnthalpies(), DebyeHuckel::getPartialMolarEnthalpies(), HMWSoln::getPartialMolarEnthalpies(), MolarityIonicVPSSTP::getPartialMolarEntropies(), IonsFromNeutralVPSSTP::getPartialMolarEntropies(), RedlichKwongMFTP::getPartialMolarEntropies(), RedlichKisterVPSSTP::getPartialMolarEntropies(), MargulesVPSSTP::getPartialMolarEntropies(), MixedSolventElectrolyte::getPartialMolarEntropies(), PhaseCombo_Interaction::getPartialMolarEntropies(), DebyeHuckel::getPartialMolarEntropies(), HMWSoln::getPartialMolarEntropies(), IdealSolnGasVPSS::getPartialMolarIntEnergies(), SingleSpeciesTP::getPartialMolarIntEnergies(), RedlichKwongMFTP::getPartialMolarIntEnergies(), IdealGasPhase::getPartialMolarIntEnergies(), RedlichKwongMFTP::getPartialMolarVolumes(), MargulesVPSSTP::getPartialMolarVolumes(), MixedSolventElectrolyte::getPartialMolarVolumes(), PhaseCombo_Interaction::getPartialMolarVolumes(), DebyeHuckel::getPartialMolarVolumes(), HMWSoln::getPartialMolarVolumes(), SingleSpeciesTP::getPureGibbs(), LatticePhase::getPureGibbs(), LTPspecies_Arrhenius::getSpeciesTransProp(), LTPspecies_Poly::getSpeciesTransProp(), LTPspecies_ExpT::getSpeciesTransProp(), WaterSSTP::getStandardChemPotentials(), StoichSubstanceSSTP::getStandardChemPotentials(), MineralEQ3::getStandardChemPotentials(), MetalSHEelectrons::getStandardChemPotentials(), IdealGasPhase::getStandardChemPotentials(), WaterSSTP::getStandardVolumes_ref(), IdealSolnGasVPSS::gibbs_mole(), ConstDensityThermo::gibbs_mole(), StoichSubstance::gibbs_mole(), RedlichKwongMFTP::gibbs_mole(), IdealSolidSolnPhase::gibbs_mole(), ThermoPhase::gibbs_mole(), LatticePhase::gibbs_mole(), IdealGasPhase::gibbs_mole(), RedlichKwongMFTP::hresid(), ConstDensityThermo::intEnergy_mole(), StoichSubstance::intEnergy_mole(), IdealSolidSolnPhase::intEnergy_mole(), LatticePhase::intEnergy_mole(), IdealGasPhase::intEnergy_mole(), IdealGasPhase::logStandardConc(), MixtureFugacityTP::phaseState(), RedlichKwongMFTP::pressure(), IdealGasPhase::pressure(), MixTransport::pressure_ig(), RedlichKwongMFTP::pressureDerivatives(), HMWSoln::relative_enthalpy(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), PureFluidPhase::reportCSV(), MolalityVPSSTP::reportCSV(), ThermoPhase::reportCSV(), PhaseCombo_Interaction::s_update_dlnActCoeff_dlnN(), MargulesVPSSTP::s_update_dlnActCoeff_dlnN(), MixedSolventElectrolyte::s_update_dlnActCoeff_dlnN(), PhaseCombo_Interaction::s_update_dlnActCoeff_dlnN_diag(), MargulesVPSSTP::s_update_dlnActCoeff_dlnN_diag(), MixedSolventElectrolyte::s_update_dlnActCoeff_dlnN_diag(), PhaseCombo_Interaction::s_update_dlnActCoeff_dlnX_diag(), MargulesVPSSTP::s_update_dlnActCoeff_dlnX_diag(), MixedSolventElectrolyte::s_update_dlnActCoeff_dlnX_diag(), PhaseCombo_Interaction::s_update_dlnActCoeff_dT(), MargulesVPSSTP::s_update_dlnActCoeff_dT(), MixedSolventElectrolyte::s_update_dlnActCoeff_dT(), RedlichKisterVPSSTP::s_update_dlnActCoeff_dX_(), PhaseCombo_Interaction::s_update_lnActCoeff(), RedlichKisterVPSSTP::s_update_lnActCoeff(), MargulesVPSSTP::s_update_lnActCoeff(), MixedSolventElectrolyte::s_update_lnActCoeff(), HMWSoln::s_updatePitzer_CoeffWRTemp(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dP(), HMWSoln::s_updatePitzer_lnMolalityActCoeff(), WaterSSTP::satPressure(), HMWSoln::satPressure(), Phase::saveState(), WaterSSTP::setDensity(), ThermoPhase::setElementPotentials(), ChemEquil::setInitialMoles(), PureFluidPhase::setPressure(), WaterSSTP::setPressure(), GibbsExcessVPSSTP::setPressure(), IdealMolalSoln::setPressure(), VPStandardStateTP::setPressure(), MixtureFugacityTP::setPressure(), IdealGasPhase::setPressure(), IonsFromNeutralVPSSTP::setPressure(), DebyeHuckel::setPressure(), HMWSoln::setPressure(), vcs_VolPhase::setPtrThermoPhase(), SingleSpeciesTP::setState_HP(), ThermoPhase::setState_HPorUV(), SingleSpeciesTP::setState_SP(), ThermoPhase::setState_SPorSV(), SingleSpeciesTP::setState_SV(), SingleSpeciesTP::setState_UV(), MixtureFugacityTP::setStateFromXML(), MixtureFugacityTP::setTemperature(), PureFluidPhase::setTPXState(), ImplicitSurfChem::solvePseudoSteadyStateProblem(), RedlichKwongMFTP::sresid(), IdealSolnGasVPSS::standardConcentration(), IdealGasPhase::standardConcentration(), AqueousTransport::stefan_maxwell_solve(), LiquidTransport::stefan_maxwell_solve(), SolidTransport::thermalConductivity(), MetalSHEelectrons::thermalExpansionCoeff(), IdealGasPhase::thermalExpansionCoeff(), ChemEquil::update(), MixTransport::update_T(), MultiTransport::update_T(), AqueousTransport::update_T(), SimpleTransport::update_T(), LiquidTransport::update_T(), RedlichKwongMFTP::updateAB(), AqueousKinetics::updateKc(), GasKinetics::updateKc(), InterfaceKinetics::updateKc(), VPStandardStateTP::updateStandardStateThermo(), Reactor::updateState(), MultiTransport::updateThermal_T(), DustyGasTransport::updateTransport_T(), and WaterSSTP::vaporFraction().

virtual doublereal density ( ) const

inlinevirtualinherited

Density (kg/m^3).

Returns: The density of the phase

Reimplemented in HMWSoln.

Definition at line 545 of file Phase.h.

References Phase::m_dens.

Referenced by MixtureFugacityTP::calculatePsat(), SingleSpeciesTP::cv_mole(), HMWSoln::density(), WaterSSTP::dthermalExpansionCoeffdT(), WaterSSTP::getCp_R_ref(), WaterSSTP::getEnthalpy_RT_ref(), WaterSSTP::getEntropy_R_ref(), WaterSSTP::getGibbs_RT_ref(), MultiTransport::getMassFluxes(), ConstDensityThermo::getParameters(), StoichSubstance::getParameters(), StoichSubstanceSSTP::getParameters(), MetalSHEelectrons::getParameters(), MineralEQ3::getParameters(), SingleSpeciesTP::getPartialMolarVolumes(), MultiTransport::getSpeciesFluxes(), SimpleTransport::getSpeciesVdiff(), SimpleTransport::getSpeciesVdiffES(), SingleSpeciesTP::getStandardVolumes(), WaterSSTP::getStandardVolumes_ref(), RedlichKwongMFTP::hresid(), Phase::molarDensity(), MixtureFugacityTP::phaseState(), RedlichKwongMFTP::pressure(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), PureFluidPhase::reportCSV(), MolalityVPSSTP::reportCSV(), ThermoPhase::reportCSV(), WaterSSTP::satPressure(), Phase::saveState(), IdealMolalSoln::setDensity(), IdealSolidSolnPhase::setDensity(), Phase::setDensity(), DebyeHuckel::setDensity(), WaterSSTP::setPressure(), MixtureFugacityTP::setState_TP(), IonsFromNeutralVPSSTP::setState_TP(), MixtureFugacityTP::setStateFromXML(), MixtureFugacityTP::setTemperature(), WaterSSTP::setTemperature(), PureFluidPhase::setTPXState(), RedlichKwongMFTP::sresid(), ChemEquil::update(), SimpleTransport::update_C(), LiquidTransport::update_C(), ConstPressureReactor::updateState(), StFlow::updateThermo(), WaterSSTP::vaporFraction(), and MixtureFugacityTP::z().

doublereal molarDensity ( ) const

inherited

Molar density (kmol/m^3).

Returns: The molar density of the phase

Definition at line 627 of file Phase.cpp.

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

doublereal molarVolume ( ) const

inherited

Molar volume (m^3/kmol).

Returns: The molar volume of the phase

Definition at line 637 of file Phase.cpp.

References Phase::molarDensity().

Referenced by RedlichKwongMFTP::cp_mole(), HMWSoln::cv_mole(), RedlichKwongMFTP::getActivityCoefficients(), RedlichKwongMFTP::getChemPotentials(), LTI_StefanMaxwell_PPN::getMatrixTransProp(), RedlichKwongMFTP::getPartialMolarEnthalpies(), RedlichKwongMFTP::getPartialMolarEntropies(), RedlichKwongMFTP::getPartialMolarVolumes(), ThermoPhase::intEnergy_mole(), RedlichKwongMFTP::pressureDerivatives(), MixtureFugacityTP::setState_TR(), and LiquidTransport::stefan_maxwell_solve().

doublereal mean_X ( const doublereal *const Q ) const

inherited

Evaluate the mole-fraction-weighted mean of an array Q.

\[ \sum_k X_k Q_k. \]

Q should contain pure-species molar property values.

Parameters

[in] Q Array of length m_kk that is to be averaged.

Returns: mole-fraction-weighted mean of Q

Definition at line 658 of file Phase.cpp.

References Phase::m_mmw, and Phase::m_ym.

Referenced by IdealSolnGasVPSS::cp_mole(), ConstDensityThermo::cp_mole(), RedlichKwongMFTP::cp_mole(), IonsFromNeutralVPSSTP::cp_mole(), IdealSolidSolnPhase::cp_mole(), IdealMolalSoln::cp_mole(), LatticePhase::cp_mole(), IdealGasPhase::cp_mole(), DebyeHuckel::cp_mole(), HMWSoln::cp_mole(), IonsFromNeutralVPSSTP::cv_mole(), IdealSolnGasVPSS::enthalpy_mole(), ConstDensityThermo::enthalpy_mole(), RedlichKwongMFTP::enthalpy_mole(), IdealSolidSolnPhase::enthalpy_mole(), IonsFromNeutralVPSSTP::enthalpy_mole(), IdealMolalSoln::enthalpy_mole(), SurfPhase::enthalpy_mole(), LatticePhase::enthalpy_mole(), IdealGasPhase::enthalpy_mole(), DebyeHuckel::enthalpy_mole(), HMWSoln::enthalpy_mole(), IdealSolnGasVPSS::entropy_mole(), ConstDensityThermo::entropy_mole(), RedlichKwongMFTP::entropy_mole(), IonsFromNeutralVPSSTP::entropy_mole(), IdealSolidSolnPhase::entropy_mole(), IdealMolalSoln::entropy_mole(), LatticePhase::entropy_mole(), IdealGasPhase::entropy_mole(), DebyeHuckel::entropy_mole(), HMWSoln::entropy_mole(), IonsFromNeutralVPSSTP::gibbs_mole(), IdealSolidSolnPhase::gibbs_mole(), IdealMolalSoln::gibbs_mole(), DebyeHuckel::gibbs_mole(), HMWSoln::gibbs_mole(), ConstDensityThermo::intEnergy_mole(), IdealSolidSolnPhase::intEnergy_mole(), IdealMolalSoln::intEnergy_mole(), LatticePhase::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 an array Q.

\[ \sum_k Y_k Q_k \]

Parameters

[in] Q Array of species property values in mass units.

Returns: The mass-fraction-weighted mean of Q.

Definition at line 663 of file Phase.cpp.

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

doublereal meanMolecularWeight ( ) const

inlineinherited

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

Definition at line 592 of file Phase.h.

References Phase::m_mmw.

Referenced by IdealSolnGasVPSS::calcDensity(), GibbsExcessVPSSTP::calcDensity(), IdealMolalSoln::calcDensity(), LatticePhase::calcDensity(), DebyeHuckel::calcDensity(), HMWSoln::calcDensity(), MixtureFugacityTP::calculatePsat(), ThermoPhase::cp_mass(), RedlichKwongMFTP::critDensity(), ThermoPhase::cv_mass(), RedlichKwongMFTP::densityCalc(), MixtureFugacityTP::densityCalc(), RedlichKwongMFTP::densSpinodalGas(), RedlichKwongMFTP::densSpinodalLiquid(), ThermoPhase::enthalpy_mass(), ThermoPhase::entropy_mass(), IdealSolidSolnPhase::getActivityConcentrations(), GasTransport::getMixDiffCoeffs(), AqueousTransport::getMixDiffCoeffs(), GasTransport::getMixDiffCoeffsMass(), MultiTransport::getMultiDiffCoeffs(), WaterSSTP::getStandardVolumes_ref(), ThermoPhase::gibbs_mass(), RedlichKwongMFTP::hresid(), ThermoPhase::intEnergy_mass(), Phase::molarDensity(), MixtureFugacityTP::phaseState(), RedlichKwongMFTP::pressure(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), PureFluidPhase::reportCSV(), MolalityVPSSTP::reportCSV(), ThermoPhase::reportCSV(), Phase::setMolarDensity(), IdealGasPhase::setPressure(), RedlichKwongMFTP::sresid(), SimpleTransport::update_C(), LiquidTransport::update_C(), StFlow::updateThermo(), StFlow::updateTransport(), and MixtureFugacityTP::z().

doublereal sum_xlogx ( ) const

inherited

Evaluate \( \sum_k X_k \log X_k \).

Returns: The indicated sum. Dimensionless.

Definition at line 668 of file Phase.cpp.

References Phase::m_mmw, Phase::m_ym, and Cantera::sum_xlogx().

Referenced by IdealSolnGasVPSS::entropy_mole(), ConstDensityThermo::entropy_mole(), RedlichKwongMFTP::entropy_mole(), IdealSolidSolnPhase::entropy_mole(), LatticePhase::entropy_mole(), IdealGasPhase::entropy_mole(), and IdealSolidSolnPhase::gibbs_mole().

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: The indicated sum.

Definition at line 673 of file Phase.cpp.

References Phase::m_mmw, Phase::m_ym, and Cantera::sum_xlogQ().

void addElement	(	const std::string &	symbol,
		doublereal	weight = `-12345.0`
	)

inherited

Add an element.

Parameters

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

Definition at line 678 of file Phase.cpp.

References CT_ELEM_TYPE_ABSPOS, CT_ELEM_TYPE_ELECTRONCHARGE, Cantera::LookupWtElements(), Phase::m_atomicWeights, Phase::m_elem_type, Phase::m_elementNames, Phase::m_elementsFrozen, and Phase::m_mm.

Referenced by Phase::addElement().

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 701 of file Phase.cpp.

References Phase::addElement().

void addUniqueElement	(	const std::string &	symbol,
		doublereal	weight = `-12345.0`,
		int	atomicNumber = `0`,
		doublereal	entropy298 = `ENTROPY298_UNKNOWN`,
		int	elem_type = `CT_ELEM_TYPE_ABSPOS`
	)

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.
elem_type	Specifies the type of the element constraint equation. This defaults to CT_ELEM_TYPE_ABSPOS, i.e., an element.

Definition at line 708 of file Phase.cpp.

References CT_ELEM_TYPE_ELECTRONCHARGE, Cantera::LookupWtElements(), Phase::m_atomicNumbers, Phase::m_atomicWeights, Phase::m_elem_type, Phase::m_elementNames, Phase::m_elementsFrozen, Phase::m_entropy298, and Phase::m_mm.

Referenced by Phase::addElementsFromXML(), Phase::addUniqueElement(), Phase::addUniqueElementAfterFreeze(), and FixedChemPotSSTP::FixedChemPotSSTP().

void addUniqueElement ( const XML_Node & e )

inherited

Add 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 755 of file Phase.cpp.

References Phase::addUniqueElement(), Cantera::atofCheck(), XML_Node::child(), ENTROPY298_UNKNOWN, XML_Node::hasAttrib(), XML_Node::hasChild(), and Cantera::stripws().

void addElementsFromXML ( const XML_Node & phase )

inherited

Add all elements referenced in an XML_Node tree.

Parameters

phase Reference to the root XML_Node of a phase

Definition at line 780 of file Phase.cpp.

References Phase::addUniqueElement(), XML_Node::child(), XML_Node::findByAttr(), Cantera::get_XML_File(), ctml::getStringArray(), XML_Node::hasAttrib(), XML_Node::hasChild(), and XML_Node::root().

Referenced by Cantera::importPhase().

void freezeElements ( )

inherited

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

Definition at line 831 of file Phase.cpp.

References Phase::m_elementsFrozen.

Referenced by FixedChemPotSSTP::FixedChemPotSSTP().

bool elementsFrozen ( )

inherited

True if freezeElements has been called.

Definition at line 836 of file Phase.cpp.

References Phase::m_elementsFrozen.

size_t addUniqueElementAfterFreeze	(	const std::string &	symbol,
		doublereal	weight,
		int	atomicNumber,
		doublereal	entropy298 = `ENTROPY298_UNKNOWN`,
		int	elem_type = `CT_ELEM_TYPE_ABSPOS`
	)

inherited

Add an element after elements have been frozen, 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 if used will cause Cantera to throw an error.
elem_type	Specifies the type of the element constraint equation. This defaults to CT_ELEM_TYPE_ABSPOS, i.e., an element.

Definition at line 841 of file Phase.cpp.

References Phase::addUniqueElement(), Phase::elementIndex(), Phase::m_elementsFrozen, Phase::m_kk, Phase::m_mm, Phase::m_speciesComp, and Cantera::npos.

Referenced by LatticeSolidPhase::installSlavePhases().

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	Array 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 919 of file Phase.cpp.

References Phase::m_kk, Phase::m_mm, Phase::m_speciesCharge, Phase::m_speciesComp, Phase::m_speciesNames, and Phase::m_speciesSize.

Referenced by FixedChemPotSSTP::FixedChemPotSSTP(), LatticeSolidPhase::installSlavePhases(), and Cantera::installSpecies().

void freezeSpecies ( )

virtualinherited

Call when finished adding species.

Prepare to use them for calculation of mixture properties.

Definition at line 952 of file Phase.cpp.

References Phase::init(), Phase::m_speciesFrozen, and Phase::molecularWeights().

Referenced by FixedChemPotSSTP::FixedChemPotSSTP(), and Cantera::importPhase().

bool speciesFrozen ( )

inlineinherited

True if freezeSpecies has been called.

Definition at line 694 of file Phase.h.

References Phase::m_speciesFrozen.

int stateMFNumber ( ) const

inlineinherited

Return the State Mole Fraction Number.

Definition at line 701 of file Phase.h.

References Phase::m_stateNum.

Referenced by SimpleTransport::update_C(), and LiquidTransport::update_C().

void stateMFChangeCalc ( bool forceChange = false )

inlineinherited

Every time the mole fractions have changed, this routine will increment the stateMFNumber.

@param forceChange If this is true then the stateMFNumber always

changes. This defaults to false.

Deprecated:

Definition at line 115 of file Phase.cpp.

References Phase::m_stateNum.

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

void init ( const vector_fp & mw )

protectedinherited

Initialize. Make a local copy of the vector of molecular weights, and resize the composition arrays to the appropriate size.

Parameters

mw	Vector of molecular weights of the species.

Definition at line 958 of file Phase.cpp.

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

Referenced by Phase::freezeSpecies().

void setMolecularWeight	(	const int	k,
		const double	mw
	)

inlineprotectedinherited

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 722 of file Phase.h.

References Phase::m_molwts, and Phase::m_rmolwts.

Referenced by PureFluidPhase::initThermo(), and WaterSSTP::initThermoXML().

Member Data Documentation

vector_fp m_speciesMolarVolume

protected

Species molar volume \( m^3 kmol^-1 \).

Definition at line 893 of file IdealMolalSoln.h.

Referenced by IdealMolalSoln::initLengths(), IdealMolalSoln::initThermoXML(), IdealMolalSoln::operator=(), and IdealMolalSoln::standardConcentration().

int m_formGC

protected

The standard concentrations can have three different forms depending on the value of the member attribute m_formGC, which is supplied in the XML file.

                    <TABLE>

m_formGC

ActivityConc

StandardConc

0

\( {m_k}/ { m^{\Delta}}\)

\( 1.0 \)

1

\( m_k / (m^{\Delta} V_k)\)

\( 1.0 / V_k \)

2

\( m_k / (m^{\Delta} V^0_0)\)

\( 1.0 / V^0_0\)

Definition at line 907 of file IdealMolalSoln.h.

Referenced by IdealMolalSoln::getActivityConcentrations(), IdealMolalSoln::initThermoXML(), IdealMolalSoln::operator=(), and IdealMolalSoln::standardConcentration().

int IMS_typeCutoff_

Cutoff type.

Definition at line 911 of file IdealMolalSoln.h.

Referenced by IdealMolalSoln::getActivities(), IdealMolalSoln::getChemPotentials(), IdealMolalSoln::getMolalityActivityCoefficients(), IdealMolalSoln::getPartialMolarEntropies(), IdealMolalSoln::initThermoXML(), IdealMolalSoln::operator=(), and IdealMolalSoln::s_updateIMS_lnMolalityActCoeff().

vector_fp m_expg0_RT

mutableprivate

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

Definition at line 919 of file IdealMolalSoln.h.

Referenced by IdealMolalSoln::initLengths(), and IdealMolalSoln::operator=().

vector_fp m_pe

mutableprivate

Vector of potential energies for the species.

Definition at line 924 of file IdealMolalSoln.h.

Referenced by IdealMolalSoln::initLengths(), and IdealMolalSoln::operator=().

vector_fp m_pp

mutableprivate

Temporary array used in equilibrium calculations.

Definition at line 929 of file IdealMolalSoln.h.

Referenced by IdealMolalSoln::calcDensity(), IdealMolalSoln::enthalpy_mole(), IdealMolalSoln::initLengths(), and IdealMolalSoln::operator=().

vector_fp m_tmpV

mutableprivate

vector of size m_kk, used as a temporary holding area.

Definition at line 934 of file IdealMolalSoln.h.

Referenced by IdealMolalSoln::calcDensity(), IdealMolalSoln::cp_mole(), IdealMolalSoln::enthalpy_mole(), IdealMolalSoln::entropy_mole(), IdealMolalSoln::gibbs_mole(), IdealMolalSoln::initLengths(), IdealMolalSoln::intEnergy_mole(), and IdealMolalSoln::operator=().

vector_fp IMS_lnActCoeffMolal_

mutableprivate

Logarithm of the molal activity coefficients.

Normally these are all one. However, stability schemes will change that

Definition at line 940 of file IdealMolalSoln.h.

Referenced by IdealMolalSoln::getActivities(), IdealMolalSoln::getChemPotentials(), IdealMolalSoln::getMolalityActivityCoefficients(), IdealMolalSoln::getPartialMolarEntropies(), IdealMolalSoln::initLengths(), IdealMolalSoln::operator=(), and IdealMolalSoln::s_updateIMS_lnMolalityActCoeff().

doublereal IMS_X_o_cutoff_

value of the solute mole fraction that centers the cutoff polynomials for the cutoff =1 process;

Definition at line 944 of file IdealMolalSoln.h.

Referenced by IdealMolalSoln::calcIMSCutoffParams_(), IdealMolalSoln::getChemPotentials(), IdealMolalSoln::initThermoXML(), IdealMolalSoln::operator=(), and IdealMolalSoln::s_updateIMS_lnMolalityActCoeff().

doublereal IMS_gamma_o_min_

gamma_o value for the cutoff process at the zero solvent point

Definition at line 947 of file IdealMolalSoln.h.

Referenced by IdealMolalSoln::calcIMSCutoffParams_(), IdealMolalSoln::initThermoXML(), IdealMolalSoln::operator=(), and IdealMolalSoln::s_updateIMS_lnMolalityActCoeff().

doublereal IMS_gamma_k_min_

gamma_k minimum for the cutoff process at the zero solvent point

Definition at line 950 of file IdealMolalSoln.h.

Referenced by IdealMolalSoln::calcIMSCutoffParams_(), IdealMolalSoln::initThermoXML(), IdealMolalSoln::operator=(), and IdealMolalSoln::s_updateIMS_lnMolalityActCoeff().

doublereal IMS_cCut_

Parameter in the polyExp cutoff treatment having to do with rate of exp decay.

Definition at line 953 of file IdealMolalSoln.h.

Referenced by IdealMolalSoln::calcIMSCutoffParams_(), IdealMolalSoln::initThermoXML(), IdealMolalSoln::operator=(), and IdealMolalSoln::s_updateIMS_lnMolalityActCoeff().

doublereal IMS_slopefCut_

Parameter in the polyExp cutoff treatment.

This is the slope of the f function at the zero solvent point Default value is 0.6

Definition at line 960 of file IdealMolalSoln.h.

Referenced by IdealMolalSoln::calcIMSCutoffParams_(), IdealMolalSoln::initThermoXML(), and IdealMolalSoln::operator=().

doublereal IMS_dfCut_

Parameter in the polyExp cutoff treatment having to do with rate of exp decay.

Definition at line 963 of file IdealMolalSoln.h.

Referenced by IdealMolalSoln::calcIMSCutoffParams_(), IdealMolalSoln::operator=(), and IdealMolalSoln::s_updateIMS_lnMolalityActCoeff().

doublereal IMS_efCut_

Parameter in the polyExp cutoff treatment having to do with rate of exp decay.

Definition at line 966 of file IdealMolalSoln.h.

Referenced by IdealMolalSoln::calcIMSCutoffParams_(), IdealMolalSoln::operator=(), and IdealMolalSoln::s_updateIMS_lnMolalityActCoeff().

doublereal IMS_afCut_

Parameter in the polyExp cutoff treatment having to do with rate of exp decay.

Definition at line 969 of file IdealMolalSoln.h.

Referenced by IdealMolalSoln::calcIMSCutoffParams_(), IdealMolalSoln::operator=(), and IdealMolalSoln::s_updateIMS_lnMolalityActCoeff().

doublereal IMS_bfCut_

Parameter in the polyExp cutoff treatment having to do with rate of exp decay.

Definition at line 972 of file IdealMolalSoln.h.

Referenced by IdealMolalSoln::calcIMSCutoffParams_(), IdealMolalSoln::operator=(), and IdealMolalSoln::s_updateIMS_lnMolalityActCoeff().

doublereal IMS_slopegCut_

Parameter in the polyExp cutoff treatment.

This is the slope of the g function at the zero solvent point Default value is 0.0

Definition at line 979 of file IdealMolalSoln.h.

Referenced by IdealMolalSoln::calcIMSCutoffParams_(), IdealMolalSoln::initThermoXML(), and IdealMolalSoln::operator=().

doublereal IMS_dgCut_

Parameter in the polyExp cutoff treatment having to do with rate of exp decay.

Definition at line 982 of file IdealMolalSoln.h.

Referenced by IdealMolalSoln::calcIMSCutoffParams_(), IdealMolalSoln::operator=(), and IdealMolalSoln::s_updateIMS_lnMolalityActCoeff().

doublereal IMS_egCut_

Parameter in the polyExp cutoff treatment having to do with rate of exp decay.

Definition at line 985 of file IdealMolalSoln.h.

Referenced by IdealMolalSoln::calcIMSCutoffParams_(), IdealMolalSoln::operator=(), and IdealMolalSoln::s_updateIMS_lnMolalityActCoeff().

doublereal IMS_agCut_

Parameter in the polyExp cutoff treatment having to do with rate of exp decay.

Definition at line 988 of file IdealMolalSoln.h.

Referenced by IdealMolalSoln::calcIMSCutoffParams_(), IdealMolalSoln::operator=(), and IdealMolalSoln::s_updateIMS_lnMolalityActCoeff().

doublereal IMS_bgCut_

Parameter in the polyExp cutoff treatment having to do with rate of exp decay.

Definition at line 991 of file IdealMolalSoln.h.

Referenced by IdealMolalSoln::calcIMSCutoffParams_(), IdealMolalSoln::operator=(), and IdealMolalSoln::s_updateIMS_lnMolalityActCoeff().

size_t m_indexSolvent

protectedinherited

Index of the solvent.

Currently the index of the solvent is hard-coded to the value 0

Definition at line 883 of file MolalityVPSSTP.h.

Referenced by DebyeHuckel::_lnactivityWaterHelgesonFixedForm(), MolalityVPSSTP::calcMolalities(), HMWSoln::calcMolalitiesCropped(), IdealMolalSoln::getActivities(), DebyeHuckel::getActivities(), HMWSoln::getActivities(), MolalityVPSSTP::getActivityCoefficients(), IdealMolalSoln::getChemPotentials(), DebyeHuckel::getChemPotentials(), HMWSoln::getChemPotentials(), IdealMolalSoln::getMolalityActivityCoefficients(), IdealMolalSoln::getPartialMolarEntropies(), DebyeHuckel::getPartialMolarEntropies(), HMWSoln::getPartialMolarEntropies(), IdealMolalSoln::initThermoXML(), DebyeHuckel::initThermoXML(), MolalityVPSSTP::operator=(), MolalityVPSSTP::osmoticCoefficient(), DebyeHuckel::s_update_d2lnMolalityActCoeff_dT2(), DebyeHuckel::s_update_dlnMolalityActCoeff_dP(), DebyeHuckel::s_update_dlnMolalityActCoeff_dT(), DebyeHuckel::s_update_lnMolalityActCoeff(), HMWSoln::s_update_lnMolalityActCoeff(), IdealMolalSoln::s_updateIMS_lnMolalityActCoeff(), HMWSoln::s_updateIMS_lnMolalityActCoeff(), HMWSoln::s_updatePitzer_d2lnMolalityActCoeff_dT2(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dP(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dT(), HMWSoln::s_updatePitzer_lnMolalityActCoeff(), MolalityVPSSTP::setMolalities(), MolalityVPSSTP::setMolalitiesByName(), MolalityVPSSTP::setSolvent(), MolalityVPSSTP::solventIndex(), IdealMolalSoln::standardConcentration(), DebyeHuckel::standardConcentration(), and HMWSoln::standardConcentration().

int m_pHScalingType

protectedinherited

Scaling to be used for output of single-ion species activity coefficients.

Index of the species to be used in the single-ion scaling law. This is the identity of the Cl- species for the PHSCALE_NBS scaling. Either PHSCALE_PITZER or PHSCALE_NBS

Definition at line 893 of file MolalityVPSSTP.h.

Referenced by HMWSoln::applyphScale(), MolalityVPSSTP::operator=(), MolalityVPSSTP::pHScale(), HMWSoln::s_updateScaling_pHScaling(), HMWSoln::s_updateScaling_pHScaling_dP(), HMWSoln::s_updateScaling_pHScaling_dT(), HMWSoln::s_updateScaling_pHScaling_dT2(), and MolalityVPSSTP::setpHScale().

size_t m_indexCLM

protectedinherited

Index of the phScale species.

Index of the species to be used in the single-ion scaling law. This is the identity of the Cl- species for the PHSCALE_NBS scaling

Definition at line 901 of file MolalityVPSSTP.h.

Referenced by HMWSoln::applyphScale(), MolalityVPSSTP::initThermo(), MolalityVPSSTP::operator=(), HMWSoln::s_updateScaling_pHScaling(), HMWSoln::s_updateScaling_pHScaling_dP(), HMWSoln::s_updateScaling_pHScaling_dT(), and HMWSoln::s_updateScaling_pHScaling_dT2().

doublereal m_weightSolvent

protectedinherited

Molecular weight of the Solvent.

Definition at line 904 of file MolalityVPSSTP.h.

Referenced by MolalityVPSSTP::operator=(), HMWSoln::s_updatePitzer_d2lnMolalityActCoeff_dT2(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dP(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dT(), HMWSoln::s_updatePitzer_lnMolalityActCoeff(), and MolalityVPSSTP::setSolvent().

doublereal m_xmolSolventMIN

protectedinherited

In any molality implementation, it makes sense to have a minimum solvent mole fraction requirement, since the implementation becomes singular in the xmolSolvent=0 limit. The default is to set it to 0.01. We then modify the molality definition to ensure that molal_solvent = 0 when xmol_solvent = 0.

Definition at line 914 of file MolalityVPSSTP.h.

Referenced by MolalityVPSSTP::calcMolalities(), IdealMolalSoln::getActivities(), MolalityVPSSTP::getActivityCoefficients(), IdealMolalSoln::getMolalityActivityCoefficients(), MolalityVPSSTP::moleFSolventMin(), MolalityVPSSTP::operator=(), HMWSoln::s_update_lnMolalityActCoeff(), IdealMolalSoln::s_updateIMS_lnMolalityActCoeff(), HMWSoln::s_updateIMS_lnMolalityActCoeff(), HMWSoln::s_updatePitzer_lnMolalityActCoeff(), MolalityVPSSTP::setMolalitiesByName(), and MolalityVPSSTP::setMoleFSolventMin().

doublereal m_Mnaught

protectedinherited

This is the multiplication factor that goes inside log expressions involving the molalities of species.

It's equal to Wt_0 / 1000, where Wt_0 = weight of solvent (kg/kmol)

Definition at line 922 of file MolalityVPSSTP.h.

Referenced by DebyeHuckel::_lnactivityWaterHelgesonFixedForm(), MolalityVPSSTP::calcMolalities(), HMWSoln::calcMolalitiesCropped(), MolalityVPSSTP::operator=(), MolalityVPSSTP::osmoticCoefficient(), DebyeHuckel::s_update_d2lnMolalityActCoeff_dT2(), DebyeHuckel::s_update_dlnMolalityActCoeff_dP(), DebyeHuckel::s_update_dlnMolalityActCoeff_dT(), DebyeHuckel::s_update_lnMolalityActCoeff(), MolalityVPSSTP::setMolalities(), MolalityVPSSTP::setMolalitiesByName(), MolalityVPSSTP::setSolvent(), and HMWSoln::standardConcentration().

vector_fp m_molalities

mutableprotectedinherited

Current value of the molalities of the species in the phase.

Note this vector is a mutable quantity. units are (kg/kmol)

Definition at line 929 of file MolalityVPSSTP.h.

Referenced by DebyeHuckel::_lnactivityWaterHelgesonFixedForm(), MolalityVPSSTP::calcMolalities(), HMWSoln::calcMolalitiesCropped(), IdealMolalSoln::getActivities(), DebyeHuckel::getActivities(), HMWSoln::getActivities(), IdealMolalSoln::getChemPotentials(), DebyeHuckel::getChemPotentials(), HMWSoln::getChemPotentials(), MolalityVPSSTP::getMolalities(), IdealMolalSoln::getPartialMolarEntropies(), DebyeHuckel::getPartialMolarEntropies(), HMWSoln::getPartialMolarEntropies(), MolalityVPSSTP::initLengths(), MolalityVPSSTP::operator=(), MolalityVPSSTP::osmoticCoefficient(), DebyeHuckel::s_update_d2lnMolalityActCoeff_dT2(), DebyeHuckel::s_update_dlnMolalityActCoeff_dP(), DebyeHuckel::s_update_dlnMolalityActCoeff_dT(), DebyeHuckel::s_update_lnMolalityActCoeff(), HMWSoln::s_update_lnMolalityActCoeff(), HMWSoln::s_updatePitzer_lnMolalityActCoeff(), and MolalityVPSSTP::setMolalities().

doublereal m_Pcurrent

protectedinherited

Current value of the pressure - state variable.

Because we are now using the pressure as a state variable, we need to carry it along within this object

units = Pascals

Definition at line 606 of file VPStandardStateTP.h.

Referenced by VPStandardStateTP::_updateStandardStateThermo(), IdealSolnGasVPSS::calcDensity(), IdealSolnGasVPSS::isothermalCompressibility(), VPStandardStateTP::operator=(), VPStandardStateTP::pressure(), DebyeHuckel::pressure(), HMWSoln::pressure(), IdealSolnGasVPSS::setPressure(), VPStandardStateTP::setState_TP(), IdealMolalSoln::setState_TP(), GibbsExcessVPSSTP::setState_TP(), DebyeHuckel::setState_TP(), HMWSoln::setState_TP(), VPStandardStateTP::setTemperature(), DebyeHuckel::setTemperature(), HMWSoln::setTemperature(), and VPStandardStateTP::updateStandardStateThermo().

doublereal m_Tlast_ss

mutableprotectedinherited

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

Definition at line 609 of file VPStandardStateTP.h.

Referenced by VPStandardStateTP::_updateStandardStateThermo(), VPStandardStateTP::operator=(), and VPStandardStateTP::updateStandardStateThermo().

doublereal m_Plast_ss

mutableprotectedinherited

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

Definition at line 613 of file VPStandardStateTP.h.

Referenced by VPStandardStateTP::_updateStandardStateThermo(), VPStandardStateTP::operator=(), and VPStandardStateTP::updateStandardStateThermo().

doublereal m_P0

protectedinherited

Reference pressure (Pa) must be the same for all species

defaults to OneAtm

Definition at line 619 of file VPStandardStateTP.h.

Referenced by VPStandardStateTP::operator=().

VPSSMgr* m_VPSS_ptr

mutableprotectedinherited

Pointer to the VPSS manager that calculates all of the standard state info efficiently.

Definition at line 626 of file VPStandardStateTP.h.

std::vector<PDSS*> m_PDSS_storage

protectedinherited

Storage for the PDSS objects for the species.

Storage is in species index order. VPStandardStateTp owns each of the objects. Copy operations are deep.

Definition at line 634 of file VPStandardStateTP.h.

Referenced by VPStandardStateTP::initThermo(), VPStandardStateTP::initThermoXML(), VPStandardStateTP::operator=(), and VPStandardStateTP::~VPStandardStateTP().

SpeciesThermo* m_spthermo

protectedinherited

Pointer to the calculation manager for species reference-state thermodynamic properties.

This class is called when the reference-state thermodynamic properties of all the species in the phase needs to be evaluated.

Definition at line 1611 of file ThermoPhase.h.

Referenced by MixtureFugacityTP::_updateReferenceStateThermo(), ConstDensityThermo::_updateThermo(), SurfPhase::_updateThermo(), SingleSpeciesTP::_updateThermo(), IdealGasPhase::_updateThermo(), LatticePhase::_updateThermo(), IdealSolidSolnPhase::_updateThermo(), ConstDensityThermo::enthalpy_mole(), LatticePhase::enthalpy_mole(), RedlichKwongMFTP::entropy_mole(), IdealGasPhase::entropy_mole(), FixedChemPotSSTP::FixedChemPotSSTP(), ConstDensityThermo::getChemPotentials(), MixtureFugacityTP::getEntropy_R(), IdealGasPhase::getEntropy_R(), PureFluidPhase::getEntropy_R_ref(), MixtureFugacityTP::getGibbs_RT(), IdealGasPhase::getGibbs_RT(), PureFluidPhase::getGibbs_RT_ref(), IdealGasPhase::getPartialMolarEntropies(), MixtureFugacityTP::getPureGibbs(), IdealGasPhase::getPureGibbs(), MixtureFugacityTP::getStandardChemPotentials(), IdealGasPhase::getStandardChemPotentials(), IdealSolidSolnPhase::initLengths(), ConstDensityThermo::initThermo(), StoichSubstance::initThermo(), StoichSubstanceSSTP::initThermo(), PureFluidPhase::initThermo(), SingleSpeciesTP::initThermo(), IdealGasPhase::initThermo(), LatticePhase::initThermo(), WaterSSTP::initThermoXML(), LatticeSolidPhase::installSlavePhases(), ConstDensityThermo::intEnergy_mole(), LatticePhase::intEnergy_mole(), ThermoPhase::maxTemp(), ThermoPhase::minTemp(), VPStandardStateTP::operator=(), ThermoPhase::operator=(), ThermoPhase::refPressure(), ThermoPhase::setSpeciesThermo(), LatticeSolidPhase::speciesThermo(), ThermoPhase::speciesThermo(), and ThermoPhase::~ThermoPhase().

std::vector<const XML_Node*> m_speciesData

protectedinherited

Vector of pointers to the species databases.

This is used to access data needed to construct the transport manager and other properties later in the initialization process. We create a copy of the XML_Node data read in here. Therefore, we own this data.

Definition at line 1621 of file ThermoPhase.h.

Referenced by LatticeSolidPhase::installSlavePhases(), ThermoPhase::operator=(), ThermoPhase::saveSpeciesData(), ThermoPhase::speciesData(), and ThermoPhase::~ThermoPhase().

doublereal m_phi

protectedinherited

Stored value of the electric potential for this phase.

Units are Volts

Definition at line 1627 of file ThermoPhase.h.

Referenced by ThermoPhase::electricPotential(), IdealMolalSoln::electricPotential(), ThermoPhase::operator=(), and ThermoPhase::setElectricPotential().

vector_fp m_lambdaRRT

protectedinherited

Vector of element potentials.

-> length equal to number of elements

Definition at line 1631 of file ThermoPhase.h.

Referenced by ThermoPhase::getElementPotentials(), ThermoPhase::operator=(), and ThermoPhase::setElementPotentials().

bool m_hasElementPotentials

protectedinherited

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

Definition at line 1635 of file ThermoPhase.h.

Referenced by ThermoPhase::getElementPotentials(), ThermoPhase::operator=(), and ThermoPhase::setElementPotentials().

bool m_chargeNeutralityNecessary

protectedinherited

Boolean indicating whether a charge neutrality condition is a necessity.

Note, the charge neutrality condition is not a necessity for ideal gas phases. There may be a net charge in those phases, because the NASA polynomials for ionized species in Ideal gases take this condition into account. However, liquid phases usually require charge neutrality in order for their derived thermodynamics to be valid.

Definition at line 1645 of file ThermoPhase.h.

Referenced by ThermoPhase::chargeNeutralityNecessary(), MolalityVPSSTP::MolalityVPSSTP(), and ThermoPhase::operator=().

int m_ssConvention

protectedinherited

Contains the standard state convention.

Definition at line 1648 of file ThermoPhase.h.

Referenced by ThermoPhase::operator=(), and ThermoPhase::standardStateConvention().

std::vector<doublereal> xMol_Ref

protectedinherited

Reference Mole Fraction Composition.

Occasionally, the need arises to find a safe mole fraction vector to initialize the object to. This contains such a vector. The algorithm will pick up the mole fraction vector that is applied from the state xml file in the input file

Definition at line 1657 of file ThermoPhase.h.

Referenced by ThermoPhase::getReferenceComposition(), ThermoPhase::initThermo(), and ThermoPhase::setReferenceComposition().

size_t m_kk

protectedinherited

Number of species in the phase.

Definition at line 727 of file Phase.h.

size_t m_ndim

protectedinherited

Dimensionality of the phase.

Volumetric phases have dimensionality 3 and surface phases have dimensionality 2.

Definition at line 731 of file Phase.h.

Referenced by Phase::nDim(), Phase::operator=(), and Phase::setNDim().

vector_fp m_speciesComp

protectedinherited

Atomic composition of the species.

The number of atoms of element i in species k is equal to m_speciesComp[k * m_mm + i] The length of this vector is equal to m_kk * m_mm

Definition at line 736 of file Phase.h.

Referenced by Phase::addUniqueElementAfterFreeze(), Phase::addUniqueSpecies(), Phase::getAtoms(), LatticeSolidPhase::installSlavePhases(), Phase::nAtoms(), and Phase::operator=().

vector_fp m_speciesSize

protectedinherited

Vector of species sizes.

length m_kk. Used in some equations of state which employ the constant partial molar volume approximation.

Definition at line 740 of file Phase.h.

Referenced by Phase::addUniqueSpecies(), DebyeHuckel::initLengths(), HMWSoln::initLengths(), MineralEQ3::initThermoXML(), DebyeHuckel::initThermoXML(), Phase::operator=(), Phase::size(), HMWSoln::speciesMolarVolume(), and DebyeHuckel::standardConcentration().

vector_fp m_speciesCharge

protectedinherited

Vector of species charges. length m_kk.

Definition at line 742 of file Phase.h.

Referenced by Phase::addUniqueSpecies(), HMWSoln::applyphScale(), HMWSoln::calcMolalitiesCropped(), MolarityIonicVPSSTP::calcPseudoBinaryMoleFractions(), Phase::charge(), IonsFromNeutralVPSSTP::getDissociationCoeffs(), MolarityIonicVPSSTP::initThermo(), DebyeHuckel::initThermoXML(), Phase::operator=(), HMWSoln::printCoeffs(), PhaseCombo_Interaction::readXMLBinarySpecies(), RedlichKisterVPSSTP::readXMLBinarySpecies(), MargulesVPSSTP::readXMLBinarySpecies(), MixedSolventElectrolyte::readXMLBinarySpecies(), HMWSoln::relative_molal_enthalpy(), DebyeHuckel::s_update_d2lnMolalityActCoeff_dT2(), DebyeHuckel::s_update_dlnMolalityActCoeff_dP(), DebyeHuckel::s_update_dlnMolalityActCoeff_dT(), DebyeHuckel::s_update_lnMolalityActCoeff(), HMWSoln::s_update_lnMolalityActCoeff(), HMWSoln::s_updatePitzer_CoeffWRTemp(), HMWSoln::s_updatePitzer_d2lnMolalityActCoeff_dT2(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dP(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dT(), HMWSoln::s_updatePitzer_lnMolalityActCoeff(), HMWSoln::s_updateScaling_pHScaling(), HMWSoln::s_updateScaling_pHScaling_dP(), HMWSoln::s_updateScaling_pHScaling_dT(), and HMWSoln::s_updateScaling_pHScaling_dT2().

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

Public Member Functions

Public Attributes

Protected Member Functions

Protected Attributes

Private Member Functions

Private Attributes

Mechanical Equation of State Properties -------------------------

Properties of the Standard State of the Species in the Solution

Thermodynamic Values for the Species Reference States (VPStandardStateTP)

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation