SurfPhase Class Reference

A simple thermodynamic model for a surface phase, assuming an ideal solution model. More...

#include <SurfPhase.h>

Inheritance diagram for SurfPhase:

Collaboration diagram for SurfPhase:

Public Member Functions
	SurfPhase (doublereal n0=0.0)
	Constructor.
	SurfPhase (std::string infile, std::string id)
	Construct and initialize a SurfPhase ThermoPhase object directly from an ASCII input file.
	SurfPhase (XML_Node &xmlphase)
	Construct and initialize a SurfPhase ThermoPhase object directly from an XML database.
	SurfPhase (const SurfPhase &right)
	Copy Constructor.
SurfPhase &	operator= (const SurfPhase &right)
	Assignment operator.
virtual	~SurfPhase ()
	Destructor.
ThermoPhase *	duplMyselfAsThermoPhase () const
	Duplicator from the ThermoPhase parent class.
virtual int	eosType () const
	Equation of state type flag.
virtual doublereal	enthalpy_mole () const
	Return the Molar Enthalpy. Units: J/kmol.
virtual doublereal	intEnergy_mole () const
	Return the Molar Internal Energy. Units: J/kmol.
virtual void	getChemPotentials (doublereal *mu) const
	Get the species chemical potentials. Units: J/kmol.
virtual void	getPartialMolarEnthalpies (doublereal *hbar) const
	Returns an array of partial molar enthalpies for the species in the mixture.
virtual void	getPartialMolarEntropies (doublereal *sbar) const
	Returns an array of partial molar entropies of the species in the solution.
virtual void	getPartialMolarCp (doublereal *cpbar) const
	Return an array of partial molar heat capacities for the species in the mixture.
virtual void	getPartialMolarVolumes (doublereal *vbar) const
	Return an array of partial molar volumes for the species in the mixture.
virtual void	getStandardChemPotentials (doublereal *mu0) const
	Get the array of chemical potentials at unit activity for the standard state species at the current T and P of the solution.
virtual void	getActivityConcentrations (doublereal *c) const
	Return a vector of activity concentrations for each species.
virtual doublereal	standardConcentration (size_t k=0) const
	Return the standard concentration for the kth species.
virtual doublereal	logStandardConc (size_t k=0) const
	Return the log of the standard concentration for the kth species.
virtual void	setParameters (int n, doublereal *const c)
	Set the equation of state parameters from the argument list.
virtual void	setParametersFromXML (const XML_Node &thermoData)
	Set the Equation-of-State parameters by reading an XML Node Input.
virtual void	initThermo ()
	Initialize the SurfPhase object after all species have been set up.
virtual void	setStateFromXML (const XML_Node &state)
	Set the initial state of the Surface Phase from an XML_Node.
doublereal	siteDensity ()
	Returns the site density.
void	setPotentialEnergy (int k, doublereal pe)
	Sets the potential energy of species k.
doublereal	potentialEnergy (int k)
	Return the potential energy of species k.
void	setSiteDensity (doublereal n0)
	Set the site density of the surface phase (kmol m-2)
virtual void	getGibbs_RT (doublereal *grt) const
	Get the nondimensional Gibbs functions for the species in their standard states at the current T and P of the solution.
virtual void	getEnthalpy_RT (doublereal *hrt) const
	Get the nondimensional Enthalpy functions for the species standard states 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 Entropy functions for the species standard states at the current T and P of the solution.
virtual void	getCp_R (doublereal *cpr) const
	Get the nondimensional Heat Capacities at constant pressure for the species standard states at the current T and P of the solution.
virtual void	getStandardVolumes (doublereal *vol) const
	Get the molar volumes of the species standard states at the current T and P of the solution.
virtual doublereal	pressure () const
	Return the thermodynamic pressure (Pa).
virtual void	setPressure (doublereal p)
	Set the internally stored pressure (Pa) at constant temperature and composition.
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	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	getEntropy_R_ref (doublereal *er) const
	Returns the vector of nondimensional entropies of the reference state at the current temperature of the solution and the reference pressure for each species.
virtual void	getCp_R_ref (doublereal *cprt) const
	Returns the vector of nondimensional constant pressure heat capacities of the reference state at the current temperature of the solution and reference pressure for each species.
void	setCoverages (const doublereal *theta)
	Set the surface site fractions to a specified state.
void	setCoveragesNoNorm (const doublereal *theta)
	Set the surface site fractions to a specified state.
void	setCoveragesByName (std::string cov)
	Set the coverages from a string of colon-separated name:value pairs.
void	getCoverages (doublereal *theta) const
	Return a vector of surface coverages.
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.
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.
Molar Thermodynamic Properties of the Solution
virtual doublereal	entropy_mole () const
	Molar entropy. Units: J/kmol/K.
virtual doublereal	gibbs_mole () const
	Molar Gibbs function. Units: J/kmol.
virtual doublereal	cp_mole () const
	Molar heat capacity at constant pressure. Units: J/kmol/K.
virtual doublereal	cv_mole () const
	Molar heat capacity at constant volume. Units: J/kmol/K.
Mechanical Properties
virtual doublereal	isothermalCompressibility () const
	Returns the isothermal compressibility. Units: 1/Pa.
virtual doublereal	thermalExpansionCoeff () const
	Return the volumetric thermal expansion coefficient. Units: 1/K.
virtual void	updateDensity ()
Electric Potential
The phase may be at some non-zero electrical potential. These methods set or get the value of the electric potential.
void	setElectricPotential (doublereal v)
	Set the electric potential of this phase (V).
doublereal	electricPotential () const
	Returns the electric potential of this phase (V).
Activities, Standard States, and Activity Concentrations
The activity \(a_k\) 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 int	activityConvention () const
	This method returns the convention used in specification of the activities, of which there are currently two, molar- and molality-based conventions.
virtual 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	getUnitsStandardConc (double *uA, int k=0, int sizeUA=6) const
	Returns the units of the standard and generalized concentrations.
virtual void	getActivities (doublereal *a) const
	Get the array of non-dimensional activities at the current solution temperature, pressure, and solution concentration.
virtual void	getActivityCoefficients (doublereal *ac) const
	Get the array of non-dimensional molar-based activity coefficients at the current solution temperature, pressure, and solution concentration.
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	getChemPotentials_RT (doublereal *mu) const
	Get the array of non-dimensional species chemical potentials These are partial molar Gibbs free energies.
void	getElectrochemPotentials (doublereal *mu) const
	Get the species electrochemical potentials.
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	getPureGibbs (doublereal *gpure) const
	Get the Gibbs functions for the standard state of the species at the current T and P of the solution.
virtual void	getIntEnergy_RT (doublereal *urt) const
	Returns the vector of nondimensional Internal Energies of the standard state species at the current T and P of the solution.
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	getGibbs_ref (doublereal *g) const
	Returns the vector of the gibbs function of the reference state at the current temperature of the solution and the reference pressure for the species.
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	getStandardVolumes_ref (doublereal *vol) const
	Get the molar volumes of the species reference states at the current T and P_ref of the solution.
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_TP (doublereal t, doublereal p)
	Set the temperature (K) and pressure (Pa)
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.
virtual void	setToEquilState (const doublereal *lambda_RT)
	This method is used by the ChemEquil equilibrium solver.
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.
Critical State Properties.
These methods are only implemented by some subclasses, and may be moved out of ThermoPhase at a later date.
virtual doublereal	critTemperature () const
	Critical temperature (K).
virtual doublereal	critPressure () const
	Critical pressure (Pa).
virtual doublereal	critDensity () const
	Critical density (kg/m3).
Saturation Properties.
These methods are only implemented by subclasses that implement full liquid-vapor equations of state. 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	initThermoXML (XML_Node &phaseNode, std::string id)
	Import and initialize a ThermoPhase object using an XML tree.
virtual void	installSlavePhases (Cantera::XML_Node *phaseNode)
	Add in species from Slave phases.
virtual void	getParameters (int &n, doublereal *const c) const
	Get the equation of state parameters in a vector.
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_diag (doublereal *dlnActCoeffdlnN_diag) const
	Get the array of log species mole number derivatives of the log activity coefficients.
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 void	getdlnActCoeffdlnN_numderiv (const size_t ld, doublereal *const dlnActCoeffdlnN)
Printing
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 a comma separated file
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).
virtual void	setDensity (const doublereal density)
	Set the internally stored density (kg/m^3) of the phase Note the density of a phase is an independent variable.
virtual void	setMolarDensity (const doublereal molarDensity)
	Set the internally stored molar density (kmol/m^3) of the phase.
virtual void	setTemperature (const doublereal temp)
	Set the internally stored temperature of the phase (K).
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.

Protected Member Functions
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
doublereal	m_n0
	Surface site density (kmol m-2)
doublereal	m_logn0
	log of the surface site density
doublereal	m_tmin
	Minimum temperature for valid species standard state thermo props.
doublereal	m_tmax
	Maximum temperature for valid species standard state thermo props.
doublereal	m_press
	Current value of the pressure (Pa)
doublereal	m_tlast
	Current value of the temperature (Kelvin)
vector_fp	m_h0
	Temporary storage for the reference state enthalpies.
vector_fp	m_s0
	Temporary storage for the reference state entropies.
vector_fp	m_cp0
	Temporary storage for the reference state heat capacities.
vector_fp	m_mu0
	Temporary storage for the reference state gibbs energies.
vector_fp	m_work
	Temporary work array.
vector_fp	m_pe
	Potential energy of each species in the surface phase.
vector_fp	m_logsize
	vector storing the log of the size of each 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
void	_updateThermo (bool force=false) const
	Update the species reference state thermodynamic functions.

Detailed Description

A simple thermodynamic model for a surface phase, assuming an ideal solution model.

The surface consists of a grid of equivalent sites. Surface species may be defined to occupy one or more sites. The surface species are assumed to be independent, and thus the species form an ideal solution.

The density of surface sites is given by the variable \( n_0 \), which has SI units of kmol m-2.

Specification of Species Standard State Properties

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

Pressure is defined as an independent variable in this phase. However, it has no effect on any quantities, as the molar concentration is a constant.

Therefore, The standard state internal energy for species k is equal to the enthalpy for species k.

\[ u^o_k = h^o_k \]

Also, the standard state chemical potentials, entropy, and heat capacities are independent of pressure. The standard state gibbs free energy is obtained from the enthalpy and entropy functions.

Specification of Solution Thermodynamic Properties

The activity of species defined in the phase is given by

\[ a_k = \theta_k \]

The chemical potential for species k is equal to

\[ \mu_k(T,P) = \mu^o_k(T) + R T \log(\theta_k) \]

Pressure is defined as an independent variable in this phase. However, it has no effect on any quantities, as the molar concentration is a constant.

The internal energy for species k is equal to the enthalpy for species k

\[ u_k = h_k \]

The entropy for the phase is given by the following relation, which is independent of the pressure:

\[ s_k(T,P) = s^o_k(T) - R \log(\theta_k) \]

Application within Kinetics Managers

The activity concentration, \( C^a_k \), used by the kinetics manager, is equal to the actual concentration, \( C^s_k \), and is given by the following expression.

\[ C^a_k = C^s_k = \frac{\theta_k n_0}{s_k} \]

The standard concentration for species k is:

\[ C^0_k = \frac{n_0}{s_k} \]

Instantiation of the Class

The constructor for this phase is located in the default ThermoFactory for Cantera. A new SurfPhase may be created by the following code snippet:

XML_Node *xc = get_XML_File("diamond.xml");
XML_Node * const xs = xc->findNameID("phase", "diamond_100");
ThermoPhase *diamond100TP_tp = newPhase(*xs);
SurfPhase *diamond100TP = dynamic_cast <SurfPhase *>(diamond100TP_tp);

or by the following constructor:

XML_Node *xc = get_XML_File("diamond.xml");
XML_Node * const xs = xc->findNameID("phase", "diamond_100");
SurfPhase *diamond100TP = new SurfPhase(*xs);

XML Example

An example of an XML Element named phase setting up a SurfPhase object named diamond_100 is given below.

* <phase dim="2" id="diamond_100">
*    <elementArray datasrc="elements.xml">H C</elementArray>
*    <speciesArray datasrc="#species_data">c6HH c6H* c6*H c6** c6HM c6HM* c6*M c6B </speciesArray>
*    <reactionArray datasrc="#reaction_data"/>
*    <state>
*       <temperature units="K">1200.0</temperature>
*       <coverages>c6H*:0.1, c6HH:0.9</coverages>
*    </state>
*    <thermo model="Surface">
*       <site_density units="mol/cm2">3e-09</site_density>
*    </thermo>
*    <kinetics model="Interface"/>
*    <transport model="None"/>
*    <phaseArray>
*         gas_phase diamond_bulk
*    </phaseArray>
* </phase>
*
*  

The model attribute, "Surface", on the thermo element identifies the phase as being a SurfPhase object.

Definition at line 144 of file SurfPhase.h.

Constructor & Destructor Documentation

SurfPhase

(

doublereal

n0 = 0.0

)

Constructor.

Parameters

n0	Site Density of the Surface Phase Units: kmol m-2.

Definition at line 27 of file SurfPhase.cpp.

References SurfPhase::m_logn0, and Phase::setNDim().

Referenced by SurfPhase::duplMyselfAsThermoPhase().

SurfPhase	(	std::string	infile,
		std::string	id
	)

Construct and initialize a SurfPhase ThermoPhase object directly from an ASCII input file.

Parameters

infile	name of the input file
id	name of the phase id in the file. If this is blank, the first phase in the file is used.

Definition at line 42 of file SurfPhase.cpp.

References XML_Node::child(), Cantera::get_XML_File(), Cantera::get_XML_NameID(), and Cantera::importPhase().

SurfPhase

(

XML_Node &

xmlphase

)

Construct and initialize a SurfPhase ThermoPhase object directly from an XML database.

Parameters

xmlphase

XML node pointing to a SurfPhase description

Definition at line 71 of file SurfPhase.cpp.

References XML_Node::child(), and Cantera::importPhase().

SurfPhase

(

const SurfPhase &

right

)

Copy Constructor.

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

Parameters

right

Object to be copied.

Definition at line 98 of file SurfPhase.cpp.

References SurfPhase::operator=().

~SurfPhase ( )

virtual

Destructor.

Definition at line 163 of file SurfPhase.cpp.

Member Function Documentation

SurfPhase & operator=

(

const SurfPhase &

right

)

Assignment operator.

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

Parameters

right

Object to be copied.

Definition at line 118 of file SurfPhase.cpp.

References SurfPhase::m_cp0, SurfPhase::m_h0, SurfPhase::m_logn0, SurfPhase::m_logsize, SurfPhase::m_mu0, SurfPhase::m_n0, SurfPhase::m_pe, SurfPhase::m_press, SurfPhase::m_s0, SurfPhase::m_tlast, SurfPhase::m_tmax, SurfPhase::m_tmin, SurfPhase::m_work, and ThermoPhase::operator=().

Referenced by EdgePhase::operator=(), Interface::operator=(), and SurfPhase::SurfPhase().

ThermoPhase * duplMyselfAsThermoPhase ( ) const

virtual

Duplicator from the ThermoPhase parent class.

Reimplemented from ThermoPhase.

Definition at line 147 of file SurfPhase.cpp.

References SurfPhase::SurfPhase().

virtual int eosType ( ) const

inlinevirtual

Equation of state type flag.

Redefine this to return cSurf, listed in mix_defs.h.

Reimplemented from ThermoPhase.

Reimplemented in EdgePhase.

Definition at line 212 of file SurfPhase.h.

References Cantera::cSurf.

doublereal enthalpy_mole ( ) const

virtual

Return the Molar Enthalpy. Units: J/kmol.

For an ideal solution,

\[ \hat h(T,P) = \sum_k X_k \hat h^0_k(T), \]

and is a function only of temperature. The standard-state pure-species Enthalpies \( \hat h^0_k(T) \) are computed by the species thermodynamic property manager.

See Also

SpeciesThermo

Reimplemented from ThermoPhase.

Definition at line 154 of file SurfPhase.cpp.

References SurfPhase::_updateThermo(), DATA_PTR, SurfPhase::m_h0, SurfPhase::m_n0, and Phase::mean_X().

Referenced by SurfPhase::intEnergy_mole().

doublereal intEnergy_mole ( ) const

virtual

Return the Molar Internal Energy. Units: J/kmol.

For a surface phase, the pressure is not a relevant thermodynamic variable, and so the Enthalpy is equal to the Internal Energy.

Reimplemented from ThermoPhase.

Definition at line 173 of file SurfPhase.cpp.

References SurfPhase::enthalpy_mole().

void getChemPotentials ( doublereal *  mu ) const

virtual

Get the species chemical potentials. Units: J/kmol.

This function returns a vector of chemical potentials of the species in solution at the current temperature, pressure and mole fraction of the solution.

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 232 of file SurfPhase.cpp.

References SurfPhase::_updateThermo(), DATA_PTR, Cantera::GasConstant, SurfPhase::getActivityConcentrations(), SurfPhase::logStandardConc(), Phase::m_kk, SurfPhase::m_mu0, SurfPhase::m_work, and Phase::temperature().

void getPartialMolarEnthalpies ( doublereal *  hbar ) const

virtual

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

Units (J/kmol)

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 182 of file SurfPhase.cpp.

References Cantera::GasConstant, SurfPhase::getEnthalpy_RT(), Phase::m_kk, and Phase::temperature().

void getPartialMolarEntropies ( doublereal *  sbar ) const

virtual

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

Units: J/kmol/K.

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 197 of file SurfPhase.cpp.

References Cantera::GasConstant, SurfPhase::getEntropy_R(), and Phase::m_kk.

void getPartialMolarCp ( doublereal *  cpbar ) const

virtual

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

Units: J/kmol/K

Parameters

cpbar

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

Reimplemented from ThermoPhase.

Definition at line 211 of file SurfPhase.cpp.

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

void getPartialMolarVolumes ( doublereal *  vbar ) const

virtual

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

Units: m^3/kmol.

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 221 of file SurfPhase.cpp.

References SurfPhase::getStandardVolumes().

void getStandardChemPotentials ( doublereal *  mu0 ) const

virtual

Get the array of chemical potentials at unit activity for the standard state species at the current T and P of the solution.

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

Parameters

mu0	Output vector of chemical potentials. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 226 of file SurfPhase.cpp.

References SurfPhase::_updateThermo(), and SurfPhase::m_mu0.

void getActivityConcentrations ( doublereal *  c ) const

virtual

Return a vector of activity concentrations for each species.

For this phase the activity concentrations, \( C^a_k \), are defined to be equal to the actual concentrations, \( C^s_k \). Activity concentrations are

\[ C^a_k = C^s_k = \frac{\theta_k n_0}{s_k} \]

where \( \theta_k \) is the surface site fraction for species k, \( n_0 \) is the surface site density for the phase, and \( s_k \) is the surface size of species k.

\( C^a_k\) that are defined such that \( a_k = C^a_k / C^0_k, \) where \( C^0_k \) is a standard concentration defined below and \( a_k \) are activities used in the thermodynamic functions. These activity concentrations are used by kinetics manager classes to compute the forward and reverse rates of elementary reactions. Note that they may or may not have units of concentration — they might be partial pressures, mole fractions, or surface coverages,

Parameters

c	vector of activity concentration (kmol m-2).

Reimplemented from ThermoPhase.

Definition at line 243 of file SurfPhase.cpp.

References Phase::getConcentrations().

Referenced by SurfPhase::getChemPotentials().

doublereal standardConcentration ( size_t  k = 0 ) const

virtual

Return the standard concentration for the kth species.

The standard concentration \( C^0_k \) used to normalize the activity (i.e., generalized) concentration. For this phase, the standard concentration is species- specific

\[ C^0_k = \frac{n_0}{s_k} \]

This definition implies that the activity is equal to \( \theta_k \).

Parameters

k	Optional parameter indicating the species. The default is to assume this refers to species 0.

Returns

Returns the standard Concentration in units of m3 kmol-1.

Reimplemented from ThermoPhase.

Definition at line 248 of file SurfPhase.cpp.

References SurfPhase::m_n0, and Phase::size().

Referenced by SurfPhase::getStandardVolumes().

doublereal logStandardConc ( size_t  k = 0 ) const

virtual

Return the log of the standard concentration for the kth species.

Parameters

k	species index (default 0)

Reimplemented from ThermoPhase.

Definition at line 253 of file SurfPhase.cpp.

References SurfPhase::m_logn0, and SurfPhase::m_logsize.

Referenced by SurfPhase::getChemPotentials().

void setParameters ( int  n, doublereal *const  c  )

virtual

Set the equation of state parameters from the argument list.

The only parameter that can be set is the site density.

Set equation of state parameters.

Parameters

n	number of parameters. Must be one
c	array of n coefficients c[0] = The site density (kmol m-2)

Reimplemented from ThermoPhase.

Definition at line 259 of file SurfPhase.cpp.

References SurfPhase::m_logn0, and SurfPhase::m_n0.

Referenced by SurfPhase::setSiteDensity().

void setParametersFromXML ( const XML_Node &  thermoData )

virtual

Set the Equation-of-State parameters by reading an XML Node Input.

The Equation-of-State data consists of one item, the site density.

Parameters

thermoData

Reference to an XML_Node named thermo containing the equation-of-state data. The XML_Node is within the phase XML_Node describing the SurfPhase object.

An example of the contents of the thermoData XML_Node is provided below. The units attribute is used to supply the units of the site density in any convenient form. Internally it is changed into MKS form.

*    <thermo model="Surface">
*       <site_density units="mol/cm2"> 3e-09 </site_density>
*    </thermo>
* 

Reimplemented from ThermoPhase.

Reimplemented in EdgePhase.

Definition at line 474 of file SurfPhase.cpp.

References XML_Node::_require(), ctml::getFloat(), SurfPhase::m_logn0, and SurfPhase::m_n0.

void initThermo ( )

virtual

Initialize the SurfPhase object after all species have been set up.

Initialize.

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

See Also

importCTML.cpp

Reimplemented from ThermoPhase.

Definition at line 330 of file SurfPhase.cpp.

References DATA_PTR, SurfPhase::m_cp0, SurfPhase::m_h0, Phase::m_kk, SurfPhase::m_logsize, SurfPhase::m_mu0, SurfPhase::m_pe, SurfPhase::m_s0, SurfPhase::m_work, SurfPhase::setCoverages(), and Phase::size().

void setStateFromXML ( const XML_Node &  state )

virtual

Set the initial state of the Surface Phase from an XML_Node.

State variables that can be set by this routine are the temperature and the surface site coverages.

Parameters

state

XML_Node containing the state information

An example of the XML code block is given below.

*   <state>
*      <temperature units="K">1200.0</temperature>
*      <coverages>c6H*:0.1, c6HH:0.9</coverages>
*   </state>
* 

Reimplemented from ThermoPhase.

Definition at line 486 of file SurfPhase.cpp.

References ctml::getChildValue(), ctml::getOptionalFloat(), XML_Node::hasChild(), SurfPhase::setCoveragesByName(), and Phase::setTemperature().

doublereal siteDensity ( )

inline

Returns the site density.

Site density kmol m-2

Definition at line 429 of file SurfPhase.h.

References SurfPhase::m_n0.

Referenced by ReactingSurf1D::eval().

void setPotentialEnergy	(	int	k,
		doublereal	pe
	)

Sets the potential energy of species k.

Parameters

k	Species index
pe	Value of the potential energy (J kmol-1)

Definition at line 351 of file SurfPhase.cpp.

References SurfPhase::_updateThermo(), and SurfPhase::m_pe.

doublereal potentialEnergy ( int  k )

inline

Return the potential energy of species k.

Returns the potential energy of species, k, J kmol-1

Parameters

k	Species index

Definition at line 448 of file SurfPhase.h.

References SurfPhase::m_pe.

void setSiteDensity

(

doublereal

n0

)

Set the site density of the surface phase (kmol m-2)

Parameters

n0	Site density of the surface phase (kmol m-2)

Definition at line 357 of file SurfPhase.cpp.

References SurfPhase::setParameters().

void getGibbs_RT ( doublereal *  grt ) const

virtual

Get the nondimensional Gibbs functions for the species in their standard states 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 273 of file SurfPhase.cpp.

References SurfPhase::_updateThermo(), Cantera::GasConstant, SurfPhase::m_mu0, Cantera::scale(), and Phase::temperature().

Referenced by SurfPhase::getGibbs_RT_ref().

void getEnthalpy_RT ( doublereal *  hrt ) const

virtual

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

Parameters

hrt	Output vector of nondimensional standard state enthalpies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 281 of file SurfPhase.cpp.

References SurfPhase::_updateThermo(), Cantera::GasConstant, SurfPhase::m_h0, Cantera::scale(), and Phase::temperature().

Referenced by SurfPhase::getEnthalpy_RT_ref(), and SurfPhase::getPartialMolarEnthalpies().

void getEntropy_R ( doublereal *  sr ) const

virtual

Get the array of nondimensional Entropy functions for the species standard states 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 288 of file SurfPhase.cpp.

References SurfPhase::_updateThermo(), Cantera::GasConstant, SurfPhase::m_s0, and Cantera::scale().

Referenced by SurfPhase::getEntropy_R_ref(), and SurfPhase::getPartialMolarEntropies().

void getCp_R ( doublereal *  cpr ) const

virtual

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

Parameters

cpr	Output vector of nondimensional standard state heat capacities Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 295 of file SurfPhase.cpp.

References SurfPhase::_updateThermo(), Cantera::GasConstant, SurfPhase::m_cp0, and Cantera::scale().

Referenced by SurfPhase::getCp_R_ref(), and SurfPhase::getPartialMolarCp().

void getStandardVolumes ( doublereal *  vol ) const

virtual

Get the molar volumes of the species standard states at the current T and P 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 302 of file SurfPhase.cpp.

References SurfPhase::_updateThermo(), Phase::m_kk, and SurfPhase::standardConcentration().

Referenced by SurfPhase::getPartialMolarVolumes().

virtual doublereal pressure ( ) const

inlinevirtual

Return the thermodynamic pressure (Pa).

This method must be overloaded in derived classes. Since the mass density, temperature, and mass fractions are stored, this method should use these values to implement the mechanical equation of state \( P(T, \rho, Y_1, \dots, Y_K) \).

Reimplemented from ThermoPhase.

Definition at line 509 of file SurfPhase.h.

References SurfPhase::m_press.

virtual void setPressure ( doublereal  p )

inlinevirtual

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

This method must be reimplemented in derived classes, where it may involve the solution of a nonlinear equation. Within Cantera, the independent variable is the density. Therefore, this function solves for the density that will yield the desired input pressure. The temperature and composition iare held constant during this process.

This base class function will print an error, if not overwritten.

Parameters

p	input Pressure (Pa)

Reimplemented from ThermoPhase.

Definition at line 526 of file SurfPhase.h.

References SurfPhase::m_press.

void getGibbs_RT_ref ( doublereal *  grt ) const

virtual

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 containing the nondimensional reference state Gibbs Free energies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 310 of file SurfPhase.cpp.

References SurfPhase::getGibbs_RT().

void getEnthalpy_RT_ref ( doublereal *  hrt ) const

virtual

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

Parameters

hrt	Output vector of nondimensional standard state enthalpies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 315 of file SurfPhase.cpp.

References SurfPhase::getEnthalpy_RT().

void getEntropy_R_ref ( doublereal *  er ) const

virtual

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

Parameters

er	Output vector containing the nondimensional reference state entropies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 320 of file SurfPhase.cpp.

References SurfPhase::getEntropy_R().

void getCp_R_ref ( doublereal *  cprt ) const

virtual

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

Parameters

cprt	Output vector of nondimensional reference state heat capacities at constant pressure for the species. Length: m_kk

Reimplemented from ThermoPhase.

Definition at line 325 of file SurfPhase.cpp.

References SurfPhase::getCp_R().

void setCoverages

(

const doublereal *

theta

)

Set the surface site fractions to a specified state.

Set the coverage fractions to a specified state.

This routine converts to concentrations in kmol/m2, using m_n0, the surface site density, and size(k), which is defined to be the number of surface sites occupied by the kth molecule. It then calls Phase::setConcentrations to set the internal concentration in the object.

Parameters

theta

This is the surface site fraction for the kth species in the surface phase. This is a dimensionless quantity.

This routine normalizes the theta's to 1, before application

This routine converts to concentrations in kmol/m2, using m_n0, the surface site density, and size(k), which is defined to be the number of surface sites occupied by the kth molecule. It then calls Phase::setConcentrations to set the internal concentration in the object.

Definition at line 382 of file SurfPhase.cpp.

References DATA_PTR, Phase::m_kk, SurfPhase::m_n0, SurfPhase::m_work, Phase::setConcentrations(), and Phase::size().

Referenced by ReactingSurf1D::eval(), SurfPhase::initThermo(), and SurfPhase::setCoveragesByName().

void setCoveragesNoNorm

(

const doublereal *

theta

)

Set the surface site fractions to a specified state.

This routine converts to concentrations in kmol/m2, using m_n0, the surface site density, and size(k), which is defined to be the number of surface sites occupied by the kth molecule. It then calls Phase::setConcentrations to set the internal concentration in the object.

Parameters

theta

This is the surface site fraction for the kth species in the surface phase. This is a dimensionless quantity.

Definition at line 406 of file SurfPhase.cpp.

References DATA_PTR, Phase::m_kk, SurfPhase::m_n0, SurfPhase::m_work, Phase::setConcentrations(), and Phase::size().

void setCoveragesByName

(

std::string

cov

)

Set the coverages from a string of colon-separated name:value pairs.

Parameters

cov	String containing colon-separated name:value pairs

Definition at line 428 of file SurfPhase.cpp.

References DATA_PTR, Phase::nSpecies(), Cantera::parseCompString(), SurfPhase::setCoverages(), and Phase::speciesName().

Referenced by SurfPhase::setStateFromXML().

void getCoverages

(

doublereal *

theta

)

const

Return a vector of surface coverages.

Get the coverages.

Parameters

theta

Array theta must be at least as long as the number of species.

Definition at line 419 of file SurfPhase.cpp.

References Phase::getConcentrations(), Phase::m_kk, SurfPhase::m_n0, and Phase::size().

Referenced by ReactingSurf1D::_getInitialSoln(), and InterfaceKinetics::_update_rates_T().

void _updateThermo ( bool  force = false ) const

private

Update the species reference state thermodynamic functions.

The polynomials for the standard state functions are only reevaluated if the temperature has changed.

Parameters

force

Boolean, which if true, forces a reevaluation of the thermo polynomials. default = false.

Definition at line 455 of file SurfPhase.cpp.

References DATA_PTR, Cantera::GasConstant, SurfPhase::m_cp0, SurfPhase::m_h0, Phase::m_kk, SurfPhase::m_mu0, SurfPhase::m_s0, ThermoPhase::m_spthermo, SurfPhase::m_tlast, Phase::temperature(), and SpeciesThermo::update().

Referenced by SurfPhase::enthalpy_mole(), SurfPhase::getChemPotentials(), SurfPhase::getCp_R(), SurfPhase::getEnthalpy_RT(), SurfPhase::getEntropy_R(), SurfPhase::getGibbs_RT(), SurfPhase::getStandardChemPotentials(), SurfPhase::getStandardVolumes(), and SurfPhase::setPotentialEnergy().

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 doublereal entropy_mole ( ) const

inlinevirtualinherited

Molar entropy. Units: J/kmol/K.

Reimplemented in HMWSoln, DebyeHuckel, PhaseCombo_Interaction, MixedSolventElectrolyte, MargulesVPSSTP, RedlichKisterVPSSTP, IdealGasPhase, LatticePhase, LatticeSolidPhase, IdealMolalSoln, IdealSolidSolnPhase, IonsFromNeutralVPSSTP, SingleSpeciesTP, RedlichKwongMFTP, StoichSubstance, ConstDensityThermo, IdealSolnGasVPSS, PureFluidPhase, and MetalPhase.

Definition at line 282 of file ThermoPhase.h.

References ThermoPhase::err().

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

virtual doublereal gibbs_mole ( ) const

inlinevirtualinherited

Molar Gibbs function. Units: J/kmol.

Reimplemented in HMWSoln, DebyeHuckel, IdealGasPhase, LatticePhase, LatticeSolidPhase, IdealMolalSoln, IdealSolidSolnPhase, IonsFromNeutralVPSSTP, SingleSpeciesTP, RedlichKwongMFTP, StoichSubstance, ConstDensityThermo, IdealSolnGasVPSS, PureFluidPhase, and MetalPhase.

Definition at line 287 of file ThermoPhase.h.

References ThermoPhase::enthalpy_mole(), ThermoPhase::entropy_mole(), and Phase::temperature().

Referenced by MixtureFugacityTP::corr0(), ThermoPhase::gibbs_mass(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), MolalityVPSSTP::report(), ThermoPhase::report(), MolalityVPSSTP::reportCSV(), and ThermoPhase::reportCSV().

virtual doublereal cp_mole ( ) const

inlinevirtualinherited

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

Reimplemented in HMWSoln, DebyeHuckel, PhaseCombo_Interaction, MixedSolventElectrolyte, MargulesVPSSTP, RedlichKisterVPSSTP, IdealGasPhase, LatticePhase, LatticeSolidPhase, IdealMolalSoln, IdealSolidSolnPhase, IonsFromNeutralVPSSTP, SingleSpeciesTP, RedlichKwongMFTP, StoichSubstance, ConstDensityThermo, IdealSolnGasVPSS, PureFluidPhase, and MetalPhase.

Definition at line 292 of file ThermoPhase.h.

References ThermoPhase::err().

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

virtual doublereal cv_mole ( ) const

inlinevirtualinherited

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

Reimplemented in HMWSoln, DebyeHuckel, PhaseCombo_Interaction, MixedSolventElectrolyte, MargulesVPSSTP, RedlichKisterVPSSTP, IdealGasPhase, LatticePhase, LatticeSolidPhase, IdealSolidSolnPhase, IdealMolalSoln, IonsFromNeutralVPSSTP, WaterSSTP, SingleSpeciesTP, RedlichKwongMFTP, StoichSubstance, ConstDensityThermo, IdealSolnGasVPSS, PureFluidPhase, and MetalPhase.

Definition at line 297 of file ThermoPhase.h.

References ThermoPhase::err().

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

virtual doublereal isothermalCompressibility ( ) const

inlinevirtualinherited

Returns the isothermal compressibility. Units: 1/Pa.

The isothermal compressibility is defined as

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

or

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

Reimplemented in HMWSoln, DebyeHuckel, IdealGasPhase, IdealMolalSoln, MetalSHEelectrons, PureFluidPhase, FixedChemPotSSTP, MineralEQ3, StoichSubstanceSSTP, WaterSSTP, RedlichKwongMFTP, and IdealSolnGasVPSS.

Definition at line 348 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by SingleSpeciesTP::cv_mole().

virtual doublereal thermalExpansionCoeff ( ) const

inlinevirtualinherited

Return the volumetric thermal expansion coefficient. Units: 1/K.

The thermal expansion coefficient is defined as

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

Reimplemented in HMWSoln, DebyeHuckel, IdealGasPhase, IdealMolalSoln, MetalSHEelectrons, PureFluidPhase, FixedChemPotSSTP, MineralEQ3, StoichSubstanceSSTP, and WaterSSTP.

Definition at line 360 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by SingleSpeciesTP::cv_mole().

virtual void updateDensity ( )

inlinevirtualinherited

Deprecated:

Definition at line 366 of file ThermoPhase.h.

References Cantera::deprecatedMethod().

void setElectricPotential ( doublereal  v )

inlineinherited

Set the electric potential of this phase (V).

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

Each phase may have its own electric potential.

Parameters

v	Input value of the electric potential in Volts

Definition at line 390 of file ThermoPhase.h.

References ThermoPhase::m_phi.

Referenced by InterfaceKinetics::setElectricPotential(), vcs_VolPhase::setElectricPotential(), and vcs_VolPhase::setState_TP().

doublereal electricPotential ( ) const

inlineinherited

Returns the electric potential of this phase (V).

Units are Volts (which are Joules/coulomb)

Definition at line 398 of file ThermoPhase.h.

References ThermoPhase::m_phi.

Referenced by InterfaceKinetics::_update_rates_phi(), PureFluidPhase::getElectrochemPotentials(), PseudoBinaryVPSSTP::getElectrochemPotentials(), MolarityIonicVPSSTP::getElectrochemPotentials(), GibbsExcessVPSSTP::getElectrochemPotentials(), RedlichKisterVPSSTP::getElectrochemPotentials(), MargulesVPSSTP::getElectrochemPotentials(), MixedSolventElectrolyte::getElectrochemPotentials(), ThermoPhase::getElectrochemPotentials(), MolalityVPSSTP::getElectrochemPotentials(), PhaseCombo_Interaction::getElectrochemPotentials(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), PureFluidPhase::reportCSV(), MolalityVPSSTP::reportCSV(), ThermoPhase::reportCSV(), and vcs_VolPhase::setPtrThermoPhase().

int activityConvention ( ) const

virtualinherited

This method returns the convention used in specification of the activities, of which there are currently two, molar- and molality-based conventions.

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

Reimplemented in MolalityVPSSTP.

Definition at line 143 of file ThermoPhase.cpp.

References Cantera::cAC_CONVENTION_MOLAR.

Referenced by vcs_MultiPhaseEquil::reportCSV(), and LiquidTransport::stefan_maxwell_solve().

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

• Thermodynamics is set via slave ThermoPhase objects with nothing being carried out at this ThermoPhase object level cSS_CONVENTION_SLAVE 2

Reimplemented in PureFluidPhase, LatticeSolidPhase, MixtureFugacityTP, and VPStandardStateTP.

Definition at line 148 of file ThermoPhase.cpp.

References ThermoPhase::m_ssConvention.

Referenced by Cantera::importPhase().

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

virtualinherited

Returns the units of the standard and generalized concentrations.

Note they have the same units, as their ratio is defined to be equal to the activity of the kth species in the solution, which is unitless.

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

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

Parameters

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

Reimplemented in HMWSoln, DebyeHuckel, IdealSolidSolnPhase, MolalityVPSSTP, IdealMolalSoln, MetalSHEelectrons, FixedChemPotSSTP, MineralEQ3, StoichSubstanceSSTP, RedlichKwongMFTP, GibbsExcessVPSSTP, IdealSolnGasVPSS, and StoichSubstance.

Definition at line 848 of file ThermoPhase.cpp.

References Phase::nDim().

void getActivities ( doublereal *  a ) const

virtualinherited

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

Note, for molality based formulations, this returns the molality based activities.

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

Parameters

a	Output vector of activities. Length: m_kk.

Reimplemented in HMWSoln, DebyeHuckel, MolalityVPSSTP, IdealMolalSoln, GibbsExcessVPSSTP, PureFluidPhase, and SingleSpeciesTP.

Definition at line 158 of file ThermoPhase.cpp.

References ThermoPhase::getActivityConcentrations(), Phase::nSpecies(), and ThermoPhase::standardConcentration().

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

virtual void getActivityCoefficients ( doublereal *  ac ) const

inlinevirtualinherited

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

Parameters

ac	Output vector of activity coefficients. Length: m_kk.

Reimplemented in LatticePhase, IdealGasPhase, MolalityVPSSTP, IdealSolidSolnPhase, PhaseCombo_Interaction, MixedSolventElectrolyte, LatticeSolidPhase, RedlichKwongMFTP, GibbsExcessVPSSTP, IonsFromNeutralVPSSTP, IdealSolnGasVPSS, SingleSpeciesTP, and ConstDensityThermo.

Definition at line 555 of file ThermoPhase.h.

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

Referenced by vcs_VolPhase::_updateActCoeff(), ChemEquil::calcEmoles(), ChemEquil::estimateEP_Brinkley(), ThermoPhase::getLnActivityCoefficients(), PureFluidPhase::reportCSV(), vcs_MultiPhaseEquil::reportCSV(), ThermoPhase::reportCSV(), and LiquidTransport::stefan_maxwell_solve().

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 getChemPotentials_RT ( doublereal *  mu ) const

inlinevirtualinherited

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

\( \mu_k / \hat R T \). Units: unitless

Parameters

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

Reimplemented in IdealSolidSolnPhase, RedlichKwongMFTP, SingleSpeciesTP, IdealSolnGasVPSS, StoichSubstance, MixtureFugacityTP, and VPStandardStateTP.

Definition at line 583 of file ThermoPhase.h.

References ThermoPhase::err().

void getElectrochemPotentials ( doublereal *  mu ) const

inlineinherited

Get the species electrochemical potentials.

These are partial molar quantities. This method adds a term \( F z_k \phi_p \) to each chemical potential. The electrochemical potential of species k in a phase p, \( \zeta_k \), is related to the chemical potential via the following equation,

\[ \zeta_{k}(T,P) = \mu_{k}(T,P) + F z_k \phi_p \]

Parameters

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

Definition at line 616 of file ThermoPhase.h.

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

Referenced by InterfaceKinetics::getDeltaElectrochemPotentials().

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 getPureGibbs ( doublereal *  gpure ) const

inlinevirtualinherited

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

Units are Joules/kmol

Parameters

gpure

Output vector of standard state gibbs free energies Length: m_kk.

Reimplemented in IdealSolidSolnPhase, LatticePhase, IdealGasPhase, SingleSpeciesTP, StoichSubstance, MixtureFugacityTP, VPStandardStateTP, and ConstDensityThermo.

Definition at line 754 of file ThermoPhase.h.

References ThermoPhase::err().

virtual void getIntEnergy_RT ( doublereal *  urt ) const

inlinevirtualinherited

Returns the vector of nondimensional Internal Energies of the standard state species at the current T and P of the solution.

Parameters

urt	output vector of nondimensional standard state internal energies of the species. Length: m_kk.

Reimplemented in IdealSolidSolnPhase, IdealGasPhase, MetalSHEelectrons, FixedChemPotSSTP, MineralEQ3, StoichSubstanceSSTP, WaterSSTP, MixtureFugacityTP, and VPStandardStateTP.

Definition at line 764 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by SingleSpeciesTP::getPartialMolarIntEnergies().

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 getGibbs_ref ( doublereal *  g ) const

inlinevirtualinherited

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 containing the reference state Gibbs Free energies. Length: m_kk. Units: J/kmol.

Reimplemented in LatticePhase, IdealSolidSolnPhase, IdealGasPhase, LatticeSolidPhase, MixtureFugacityTP, FixedChemPotSSTP, VPStandardStateTP, SingleSpeciesTP, PureFluidPhase, StoichSubstance, and WaterSSTP.

Definition at line 856 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by vcs_VolPhase::_updateG0().

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().

virtual void getStandardVolumes_ref ( doublereal *  vol ) const

inlinevirtualinherited

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 in IdealGasPhase, MixtureFugacityTP, VPStandardStateTP, and WaterSSTP.

Definition at line 904 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by PDSS_IonsFromNeutral::molarVolume_ref().

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().

Referenced by MixtureFugacityTP::corr0(), RedlichKwongMFTP::enthalpy_mole(), VPStandardStateTP::getChemPotentials_RT(), MixtureFugacityTP::getChemPotentials_RT(), IdealSolnGasVPSS::getChemPotentials_RT(), RedlichKwongMFTP::getChemPotentials_RT(), PureFluidPhase::getEnthalpy_RT(), FixedChemPotSSTP::getEnthalpy_RT(), FixedChemPotSSTP::getEnthalpy_RT_ref(), WaterSSTP::getGibbs_ref(), MixtureFugacityTP::getGibbs_ref(), IdealGasPhase::getGibbs_ref(), PureFluidPhase::getGibbs_RT(), FixedChemPotSSTP::getGibbs_RT(), IdealSolidSolnPhase::getGibbs_RT(), LatticePhase::getGibbs_RT(), FixedChemPotSSTP::getGibbs_RT_ref(), MixtureFugacityTP::getIntEnergy_RT(), IdealMolalSoln::getPartialMolarEnthalpies(), ConstDensityThermo::getPureGibbs(), MixtureFugacityTP::getPureGibbs(), IdealGasPhase::getPureGibbs(), IdealSolidSolnPhase::getPureGibbs(), VPStandardStateTP::getStandardChemPotentials(), MixtureFugacityTP::getStandardChemPotentials(), IdealGasPhase::getStandardChemPotentials(), LatticePhase::getStandardChemPotentials(), MixtureFugacityTP::getStandardVolumes(), MixtureFugacityTP::getStandardVolumes_ref(), IdealGasPhase::getStandardVolumes_ref(), and MixtureFugacityTP::z().

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_TP ( doublereal  t, doublereal  p  )

inherited

Set the temperature (K) and pressure (Pa)

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

Parameters

t	Temperature (K)
p	Pressure (Pa)

Definition at line 242 of file ThermoPhase.cpp.

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

Referenced by StoichSubstance::initThermo(), ImplicitSurfChem::setCommonState_TP(), SingleSpeciesTP::setState_HP(), ThermoPhase::setState_HPorUV(), SingleSpeciesTP::setState_SP(), ThermoPhase::setState_SPorSV(), vcs_VolPhase::setState_TP(), PDSS_IonsFromNeutral::setState_TP(), IonsFromNeutralVPSSTP::setState_TP(), and FlowReactor::updateState().

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().

virtual void setToEquilState ( const doublereal *  lambda_RT )

inlinevirtualinherited

This method is used by the ChemEquil equilibrium solver.

It sets the state such that the chemical potentials satisfy

\[ \frac{\mu_k}{\hat R T} = \sum_m A_{k,m} \left(\frac{\lambda_m} {\hat R T}\right) \]

where \( \lambda_m \) is the element potential of element m. The temperature is unchanged. Any phase (ideal or not) that implements this method can be equilibrated by ChemEquil.

Parameters

lambda_RT

Input vector of dimensionless element potentials The length is equal to nElements().

Reimplemented in HMWSoln, DebyeHuckel, IdealSolidSolnPhase, IdealGasPhase, IdealMolalSoln, MolalityVPSSTP, RedlichKwongMFTP, IdealSolnGasVPSS, and ConstDensityThermo.

Definition at line 1193 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by ChemEquil::setToEquilState().

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 critTemperature ( ) const

inlinevirtualinherited

Critical temperature (K).

Reimplemented in HMWSoln, IdealMolalSoln, RedlichKwongMFTP, PureFluidPhase, and WaterSSTP.

Definition at line 1236 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by MixtureFugacityTP::calculatePsat(), MixtureFugacityTP::densityCalc(), MixtureFugacityTP::phaseState(), and MixtureFugacityTP::psatEst().

virtual doublereal critPressure ( ) const

inlinevirtualinherited

Critical pressure (Pa).

Reimplemented in HMWSoln, IdealMolalSoln, RedlichKwongMFTP, PureFluidPhase, and WaterSSTP.

Definition at line 1242 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by MixtureFugacityTP::calculatePsat(), and MixtureFugacityTP::psatEst().

virtual doublereal critDensity ( ) const

inlinevirtualinherited

Critical density (kg/m3).

Reimplemented in HMWSoln, IdealMolalSoln, RedlichKwongMFTP, PureFluidPhase, and WaterSSTP.

Definition at line 1248 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by MixtureFugacityTP::densityCalc(), and MixtureFugacityTP::phaseState().

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

virtualinherited

Import and initialize a ThermoPhase object using an XML tree.

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. This function is called from importPhase() after the elements and the species are initialized with default ideal solution level data.

The default implementation in ThermoPhase calls the virtual function initThermo() and then sets the "state" of the phase by looking for an XML element named "state", and then interpreting its contents by calling the virtual function setStateFromXML().

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 in HMWSoln, DebyeHuckel, IdealSolidSolnPhase, LatticePhase, IdealMolalSoln, MolalityVPSSTP, MixedSolventElectrolyte, MargulesVPSSTP, RedlichKisterVPSSTP, PhaseCombo_Interaction, MixtureFugacityTP, IonsFromNeutralVPSSTP, FixedChemPotSSTP, electrodeElectron, VPStandardStateTP, RedlichKwongMFTP, MineralEQ3, MetalSHEelectrons, WaterSSTP, StoichSubstanceSSTP, MolarityIonicVPSSTP, IdealSolnGasVPSS, and PseudoBinaryVPSSTP.

Definition at line 979 of file ThermoPhase.cpp.

References XML_Node::child(), XML_Node::hasChild(), ThermoPhase::setReferenceComposition(), and ThermoPhase::setStateFromXML().

Referenced by Cantera::importPhase(), ThermoPhase::initThermoFile(), StoichSubstanceSSTP::initThermoXML(), MetalSHEelectrons::initThermoXML(), VPStandardStateTP::initThermoXML(), electrodeElectron::initThermoXML(), FixedChemPotSSTP::initThermoXML(), MixtureFugacityTP::initThermoXML(), LatticePhase::initThermoXML(), and IdealSolidSolnPhase::initThermoXML().

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

inlinevirtualinherited

Get the equation of state parameters in a vector.

The number and meaning of these depends on the subclass.

Parameters

n	number of parameters
c	array of n coefficients

Reimplemented in HMWSoln, DebyeHuckel, LatticePhase, IdealMolalSoln, SingleSpeciesTP, FixedChemPotSSTP, MineralEQ3, MetalSHEelectrons, StoichSubstanceSSTP, StoichSubstance, and ConstDensityThermo.

Definition at line 1462 of file ThermoPhase.h.

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().

virtual void getdlnActCoeffdlnN_diag ( doublereal *  dlnActCoeffdlnN_diag ) const

inlinevirtualinherited

Get the array of log species mole number 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 species mole number variable when the derivative of the chemical potential is taken.

units = dimensionless

Parameters

dlnActCoeffdlnN_diag

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

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

Definition at line 1554 of file ThermoPhase.h.

References ThermoPhase::err().

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

virtualinherited

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 in MolalityVPSSTP, MixedSolventElectrolyte, MargulesVPSSTP, RedlichKisterVPSSTP, PhaseCombo_Interaction, IonsFromNeutralVPSSTP, and GibbsExcessVPSSTP.

Definition at line 1158 of file ThermoPhase.cpp.

References Phase::m_kk.

Referenced by vcs_VolPhase::_updateLnActCoeffJac().

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

virtualinherited

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

Parameters

show_thermo

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

Reimplemented in MolalityVPSSTP, PureFluidPhase, MolarityIonicVPSSTP, and PseudoBinaryVPSSTP.

Definition at line 1243 of file ThermoPhase.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(), ThermoPhase::err(), Cantera::GasConstant, ThermoPhase::getChemPotentials(), Phase::getMassFractions(), Phase::getMoleFractions(), ThermoPhase::gibbs_mass(), ThermoPhase::gibbs_mole(), ThermoPhase::intEnergy_mass(), ThermoPhase::intEnergy_mole(), Phase::meanMolecularWeight(), Phase::name(), Phase::nSpecies(), ThermoPhase::pressure(), CanteraError::save(), Cantera::SmallNumber, Phase::speciesName(), and Phase::temperature().

Referenced by Cantera::operator<<(), and Cantera::report().

void reportCSV ( std::ofstream &  csvFile ) const

virtualinherited

returns a summary of the state of the phase to a comma separated file

Parameters

csvFile

ofstream file to print comma separated data for the phase

Reimplemented in MolalityVPSSTP, and PureFluidPhase.

Definition at line 1350 of file ThermoPhase.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(), ThermoPhase::err(), ThermoPhase::getActivities(), ThermoPhase::getActivityCoefficients(), ThermoPhase::getChemPotentials(), Phase::getMassFractions(), Phase::getMoleFractions(), ThermoPhase::getPartialMolarCp(), ThermoPhase::getPartialMolarEnthalpies(), ThermoPhase::getPartialMolarEntropies(), ThermoPhase::getPartialMolarIntEnergies(), ThermoPhase::getPartialMolarVolumes(), ThermoPhase::gibbs_mass(), ThermoPhase::gibbs_mole(), ThermoPhase::intEnergy_mass(), ThermoPhase::intEnergy_mole(), Phase::meanMolecularWeight(), Phase::name(), Phase::nSpecies(), ThermoPhase::pressure(), CanteraError::save(), Cantera::SmallNumber, Phase::speciesName(), and Phase::temperature().

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.

Referenced by MolarityIonicVPSSTP::constructPhaseFile(), LatticePhase::constructPhaseFile(), RedlichKisterVPSSTP::constructPhaseFile(), MargulesVPSSTP::constructPhaseFile(), MixedSolventElectrolyte::constructPhaseFile(), WaterSSTP::constructPhaseFile(), PhaseCombo_Interaction::constructPhaseFile(), IonsFromNeutralVPSSTP::constructPhaseFile(), IdealMolalSoln::constructPhaseFile(), IdealSolidSolnPhase::constructPhaseFile(), DebyeHuckel::constructPhaseFile(), Cantera::importPhase(), SimpleTransport::initLiquid(), ThermoPhase::initThermoFile(), TransportFactory::newTransport(), and TransportFactory::setupLiquidTransport().

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

Number of elements.

Definition at line 150 of file Phase.cpp.

References Phase::m_mm.

Referenced by MultiPhase::addPhase(), Cantera::checkRxnElementBalance(), Cantera::convertDGFormation(), PDSS_HKFT::convertDGFormation(), ChemEquil::equilibrate(), MolalityVPSSTP::findCLMIndex(), FixedChemPotSSTP::FixedChemPotSSTP(), ThermoPhase::getElementPotentials(), ChemEquil::initialize(), IdealSolidSolnPhase::initLengths(), ConstDensityThermo::initThermo(), LatticeSolidPhase::initThermo(), IdealGasPhase::initThermo(), LatticePhase::initThermo(), IonsFromNeutralVPSSTP::initThermoXML(), LatticeSolidPhase::installSlavePhases(), Cantera::installSpecies(), ThermoPhase::setElementPotentials(), vcs_VolPhase::setPtrThermoPhase(), and vcs_VolPhase::transferElementsFM().

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.

Referenced by MolarityIonicVPSSTP::constructPhaseXML(), RedlichKisterVPSSTP::constructPhaseXML(), MargulesVPSSTP::constructPhaseXML(), MixedSolventElectrolyte::constructPhaseXML(), PhaseCombo_Interaction::constructPhaseXML(), IonsFromNeutralVPSSTP::constructPhaseXML(), IdealMolalSoln::constructPhaseXML(), IdealSolidSolnPhase::constructPhaseXML(), DebyeHuckel::constructPhaseXML(), ReactingSurf1D::eval(), SurfPhase::getCoverages(), SurfPhase::initThermo(), IdealMolalSoln::initThermoXML(), LatticeSolidPhase::installSlavePhases(), SurfPhase::setCoverages(), SurfPhase::setCoveragesNoNorm(), and SurfPhase::standardConcentration().

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().

Referenced by ChemEquil::calcEmoles(), ChemEquil::equilibrate(), ChemEquil::estimateElementPotentials(), ChemEquil::estimateEP_Brinkley(), PureFluidPhase::initThermo(), SingleSpeciesTP::initThermo(), WaterSSTP::initThermoXML(), IonsFromNeutralVPSSTP::setConcentrations(), IonsFromNeutralVPSSTP::setMassFractions(), IonsFromNeutralVPSSTP::setMassFractions_NoNorm(), MolalityVPSSTP::setMolalities(), MolalityVPSSTP::setMolalitiesByName(), Inlet1D::setMoleFractions(), OutletRes1D::setMoleFractions(), LatticeSolidPhase::setMoleFractions(), IdealSolidSolnPhase::setMoleFractions(), MixtureFugacityTP::setMoleFractions(), LatticePhase::setMoleFractions(), GibbsExcessVPSSTP::setMoleFractions(), IonsFromNeutralVPSSTP::setMoleFractions(), IdealSolidSolnPhase::setMoleFractions_NoNorm(), LatticePhase::setMoleFractions_NoNorm(), Phase::setMoleFractionsByName(), ThermoPhase::setState_PX(), Phase::setState_RX(), Phase::setState_TNX(), ThermoPhase::setState_TPX(), Phase::setState_TRX(), and Phase::setState_TX().

void setMoleFractions_NoNorm ( const doublereal *const  x )

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().

Referenced by solveSP::calc_t(), SolidTransport::electricalConductivity(), ConstDensityThermo::enthalpy_mole(), StoichSubstance::enthalpy_mole(), IdealSolidSolnPhase::enthalpy_mole(), LatticePhase::enthalpy_mole(), ConstDensityThermo::getChemPotentials(), StoichSubstanceSSTP::getEnthalpy_RT(), MineralEQ3::getEnthalpy_RT(), StoichSubstanceSSTP::getIntEnergy_RT(), MineralEQ3::getIntEnergy_RT(), StoichSubstanceSSTP::getIntEnergy_RT_ref(), MineralEQ3::getIntEnergy_RT_ref(), MetalSHEelectrons::getIntEnergy_RT_ref(), LatticePhase::getParameters(), PureFluidPhase::getPartialMolarVolumes(), StoichSubstance::getPartialMolarVolumes(), IdealGasPhase::getPartialMolarVolumes(), MixTransport::getSpeciesFluxes(), AqueousTransport::getSpeciesFluxesExt(), SimpleTransport::getSpeciesFluxesExt(), StoichSubstance::getStandardVolumes(), IdealGasPhase::getStandardVolumes(), IdealSolnGasVPSS::intEnergy_mole(), ConstDensityThermo::intEnergy_mole(), StoichSubstance::intEnergy_mole(), RedlichKwongMFTP::intEnergy_mole(), IonsFromNeutralVPSSTP::intEnergy_mole(), IdealSolidSolnPhase::intEnergy_mole(), LatticePhase::intEnergy_mole(), DebyeHuckel::intEnergy_mole(), HMWSoln::intEnergy_mole(), ConstDensityThermo::logStandardConc(), Phase::molarVolume(), IdealGasPhase::pressure(), MixTransport::pressure_ig(), IdealMolalSoln::setMolarDensity(), DebyeHuckel::setMolarDensity(), and ConstDensityThermo::standardConcentration().

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().

virtual void setDensity ( const doublereal  density )

inlinevirtualinherited

Set the internally stored density (kg/m^3) of the phase Note the density of a phase is an independent variable.

Parameters

[in]

density

density (kg/m^3).

Reimplemented in HMWSoln, DebyeHuckel, WaterSSTP, IdealSolidSolnPhase, and IdealMolalSoln.

Definition at line 560 of file Phase.h.

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

Referenced by IdealSolnGasVPSS::calcDensity(), RedlichKwongMFTP::calcDensity(), GibbsExcessVPSSTP::calcDensity(), IdealMolalSoln::calcDensity(), IdealSolidSolnPhase::calcDensity(), LatticeSolidPhase::calcDensity(), DebyeHuckel::calcDensity(), HMWSoln::calcDensity(), StoichSubstanceSSTP::initThermoXML(), WaterSSTP::initThermoXML(), MetalSHEelectrons::initThermoXML(), MineralEQ3::initThermoXML(), electrodeElectron::initThermoXML(), Phase::restoreState(), Phase::setConcentrations(), WaterSSTP::setDensity(), ConstDensityThermo::setParameters(), StoichSubstance::setParameters(), StoichSubstanceSSTP::setParameters(), MetalSHEelectrons::setParameters(), MineralEQ3::setParameters(), electrodeElectron::setParameters(), SemiconductorPhase::setParametersFromXML(), MetalPhase::setParametersFromXML(), StoichSubstance::setParametersFromXML(), ConstDensityThermo::setParametersFromXML(), StoichSubstanceSSTP::setParametersFromXML(), MetalSHEelectrons::setParametersFromXML(), PureFluidPhase::setPressure(), IdealGasPhase::setPressure(), ThermoPhase::setState_HPorUV(), PureFluidPhase::setState_Psat(), Phase::setState_RX(), Phase::setState_RY(), ThermoPhase::setState_SPorSV(), SingleSpeciesTP::setState_SV(), MixtureFugacityTP::setState_TP(), IonsFromNeutralVPSSTP::setState_TP(), Phase::setState_TR(), MixtureFugacityTP::setState_TR(), Phase::setState_TRX(), Phase::setState_TRY(), PureFluidPhase::setState_Tsat(), SingleSpeciesTP::setState_UV(), ThermoPhase::setStateFromXML(), and Reactor::updateState().

void setMolarDensity ( const doublereal  molarDensity )

virtualinherited

Set the internally stored molar density (kmol/m^3) of the phase.

Parameters

[in]

molarDensity

Input molar density (kmol/m^3).

Reimplemented in HMWSoln, DebyeHuckel, IdealSolidSolnPhase, and IdealMolalSoln.

Definition at line 632 of file Phase.cpp.

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

Referenced by LatticePhase::calcDensity(), LatticePhase::setParameters(), and Phase::setState_TNX().

virtual void setTemperature ( const doublereal  temp )

inlinevirtualinherited

Set the internally stored temperature of the phase (K).

Parameters

temp	Temperature in Kelvin

Reimplemented in HMWSoln, DebyeHuckel, IonsFromNeutralVPSSTP, WaterSSTP, MixtureFugacityTP, VPStandardStateTP, and RedlichKwongMFTP.

Definition at line 570 of file Phase.h.

References Phase::m_temp.

Referenced by ChemEquil::equilibrate(), ReactingSurf1D::eval(), TransportFactory::fitProperties(), WaterSSTP::initThermoXML(), Phase::restoreState(), StFlow::setGas(), StFlow::setGasAtMidpoint(), ThermoPhase::setState_HPorUV(), PureFluidPhase::setState_Psat(), ThermoPhase::setState_SPorSV(), SingleSpeciesTP::setState_SV(), Phase::setState_TNX(), VPStandardStateTP::setState_TP(), IdealMolalSoln::setState_TP(), MixtureFugacityTP::setState_TP(), GibbsExcessVPSSTP::setState_TP(), DebyeHuckel::setState_TP(), ThermoPhase::setState_TP(), HMWSoln::setState_TP(), SingleSpeciesTP::setState_TPX(), ThermoPhase::setState_TPX(), SingleSpeciesTP::setState_TPY(), ThermoPhase::setState_TPY(), Phase::setState_TR(), MixtureFugacityTP::setState_TR(), Phase::setState_TRX(), Phase::setState_TRY(), PureFluidPhase::setState_Tsat(), Phase::setState_TX(), Phase::setState_TY(), SingleSpeciesTP::setState_UV(), SurfPhase::setStateFromXML(), ThermoPhase::setStateFromXML(), RedlichKwongMFTP::setTemperature(), PDSS_IonsFromNeutral::setTemperature(), WaterSSTP::setTemperature(), ChemEquil::setToEquilState(), and Reactor::updateState().

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

doublereal m_n0

protected

Surface site density (kmol m-2)

Definition at line 638 of file SurfPhase.h.

Referenced by SurfPhase::enthalpy_mole(), SurfPhase::getCoverages(), SurfPhase::operator=(), SurfPhase::setCoverages(), SurfPhase::setCoveragesNoNorm(), SurfPhase::setParameters(), EdgePhase::setParametersFromXML(), SurfPhase::setParametersFromXML(), SurfPhase::siteDensity(), and SurfPhase::standardConcentration().

doublereal m_logn0

protected

log of the surface site density

Definition at line 641 of file SurfPhase.h.

Referenced by SurfPhase::logStandardConc(), SurfPhase::operator=(), SurfPhase::setParameters(), EdgePhase::setParametersFromXML(), SurfPhase::setParametersFromXML(), and SurfPhase::SurfPhase().

doublereal m_tmin

protected

Minimum temperature for valid species standard state thermo props.

This is the minimum temperature at which all species have valid standard state thermo props defined.

Definition at line 648 of file SurfPhase.h.

Referenced by SurfPhase::operator=().

doublereal m_tmax

protected

Maximum temperature for valid species standard state thermo props.

This is the maximum temperature at which all species have valid standard state thermo props defined.

Definition at line 655 of file SurfPhase.h.

Referenced by SurfPhase::operator=().

doublereal m_press

protected

Current value of the pressure (Pa)

Definition at line 658 of file SurfPhase.h.

Referenced by SurfPhase::operator=(), SurfPhase::pressure(), and SurfPhase::setPressure().

doublereal m_tlast

mutableprotected

Current value of the temperature (Kelvin)

Definition at line 661 of file SurfPhase.h.

Referenced by SurfPhase::_updateThermo(), and SurfPhase::operator=().

vector_fp m_h0

mutableprotected

Temporary storage for the reference state enthalpies.

Definition at line 664 of file SurfPhase.h.

Referenced by SurfPhase::_updateThermo(), SurfPhase::enthalpy_mole(), SurfPhase::getEnthalpy_RT(), SurfPhase::initThermo(), and SurfPhase::operator=().

vector_fp m_s0

mutableprotected

Temporary storage for the reference state entropies.

Definition at line 667 of file SurfPhase.h.

Referenced by SurfPhase::_updateThermo(), SurfPhase::getEntropy_R(), SurfPhase::initThermo(), and SurfPhase::operator=().

vector_fp m_cp0

mutableprotected

Temporary storage for the reference state heat capacities.

Definition at line 670 of file SurfPhase.h.

Referenced by SurfPhase::_updateThermo(), SurfPhase::getCp_R(), SurfPhase::initThermo(), and SurfPhase::operator=().

vector_fp m_mu0

mutableprotected

Temporary storage for the reference state gibbs energies.

Definition at line 673 of file SurfPhase.h.

Referenced by SurfPhase::_updateThermo(), SurfPhase::getChemPotentials(), SurfPhase::getGibbs_RT(), SurfPhase::getStandardChemPotentials(), SurfPhase::initThermo(), and SurfPhase::operator=().

vector_fp m_work

mutableprotected

Temporary work array.

Definition at line 676 of file SurfPhase.h.

Referenced by SurfPhase::getChemPotentials(), SurfPhase::initThermo(), SurfPhase::operator=(), SurfPhase::setCoverages(), and SurfPhase::setCoveragesNoNorm().

vector_fp m_pe

mutableprotected

Potential energy of each species in the surface phase.

Todo:

Fix potential energy Note, the potential energy terms seem to be orphaned at the moment. They are not connected to the Gibbs free energy calculation in this object

Deprecated:

Definition at line 687 of file SurfPhase.h.

Referenced by SurfPhase::initThermo(), SurfPhase::operator=(), SurfPhase::potentialEnergy(), and SurfPhase::setPotentialEnergy().

vector_fp m_logsize

mutableprotected

vector storing the log of the size of each species.

The size of each species is defined as the number of surface sites each species occupies.

Definition at line 694 of file SurfPhase.h.

Referenced by SurfPhase::initThermo(), SurfPhase::logStandardConc(), and SurfPhase::operator=().

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.

Referenced by DebyeHuckel::_lnactivityWaterHelgesonFixedForm(), MixtureFugacityTP::_updateReferenceStateThermo(), ConstDensityThermo::_updateThermo(), SurfPhase::_updateThermo(), IdealGasPhase::_updateThermo(), LatticePhase::_updateThermo(), IdealSolidSolnPhase::_updateThermo(), Phase::addUniqueElementAfterFreeze(), Phase::addUniqueSpecies(), HMWSoln::applyphScale(), RedlichKwongMFTP::applyStandardMixingRules(), GibbsExcessVPSSTP::calcDensity(), IdealMolalSoln::calcDensity(), DebyeHuckel::calcDensity(), HMWSoln::calcDensity(), IonsFromNeutralVPSSTP::calcIonMoleFractions(), MolalityVPSSTP::calcMolalities(), HMWSoln::calcMolalitiesCropped(), IonsFromNeutralVPSSTP::calcNeutralMoleculeMoleFractions(), PseudoBinaryVPSSTP::calcPseudoBinaryMoleFractions(), MolarityIonicVPSSTP::calcPseudoBinaryMoleFractions(), RedlichKwongMFTP::calculateAB(), GibbsExcessVPSSTP::checkMFSum(), Phase::checkSpeciesArraySize(), Phase::checkSpeciesIndex(), HMWSoln::counterIJ_setup(), RedlichKwongMFTP::critDensity(), RedlichKwongMFTP::critPressure(), RedlichKwongMFTP::critTemperature(), ConstDensityThermo::expGibbs_RT(), IdealGasPhase::expGibbs_RT_ref(), IdealSolidSolnPhase::expGibbs_RT_ref(), MolalityVPSSTP::findCLMIndex(), GibbsExcessVPSSTP::getActivities(), IdealMolalSoln::getActivities(), DebyeHuckel::getActivities(), HMWSoln::getActivities(), ConstDensityThermo::getActivityCoefficients(), SingleSpeciesTP::getActivityCoefficients(), IdealSolnGasVPSS::getActivityCoefficients(), IonsFromNeutralVPSSTP::getActivityCoefficients(), GibbsExcessVPSSTP::getActivityCoefficients(), RedlichKwongMFTP::getActivityCoefficients(), LatticeSolidPhase::getActivityCoefficients(), MixedSolventElectrolyte::getActivityCoefficients(), PhaseCombo_Interaction::getActivityCoefficients(), IdealSolidSolnPhase::getActivityCoefficients(), ThermoPhase::getActivityCoefficients(), MolalityVPSSTP::getActivityCoefficients(), IdealGasPhase::getActivityCoefficients(), LatticePhase::getActivityCoefficients(), IdealSolnGasVPSS::getActivityConcentrations(), RedlichKwongMFTP::getActivityConcentrations(), IdealMolalSoln::getActivityConcentrations(), IdealSolidSolnPhase::getActivityConcentrations(), DebyeHuckel::getActivityConcentrations(), HMWSoln::getActivityConcentrations(), ConstDensityThermo::getChemPotentials(), SurfPhase::getChemPotentials(), MolarityIonicVPSSTP::getChemPotentials(), IdealSolnGasVPSS::getChemPotentials(), RedlichKwongMFTP::getChemPotentials(), RedlichKisterVPSSTP::getChemPotentials(), MargulesVPSSTP::getChemPotentials(), MixedSolventElectrolyte::getChemPotentials(), PhaseCombo_Interaction::getChemPotentials(), IdealSolidSolnPhase::getChemPotentials(), IdealMolalSoln::getChemPotentials(), IdealGasPhase::getChemPotentials(), LatticePhase::getChemPotentials(), DebyeHuckel::getChemPotentials(), HMWSoln::getChemPotentials(), VPStandardStateTP::getChemPotentials_RT(), MixtureFugacityTP::getChemPotentials_RT(), IdealSolnGasVPSS::getChemPotentials_RT(), RedlichKwongMFTP::getChemPotentials_RT(), IdealSolidSolnPhase::getChemPotentials_RT(), SurfPhase::getCoverages(), IdealSolidSolnPhase::getCp_R_ref(), RedlichKisterVPSSTP::getd2lnActCoeffdT2(), MargulesVPSSTP::getd2lnActCoeffdT2(), MixedSolventElectrolyte::getd2lnActCoeffdT2(), PhaseCombo_Interaction::getd2lnActCoeffdT2(), IonsFromNeutralVPSSTP::getdlnActCoeffdlnN(), PhaseCombo_Interaction::getdlnActCoeffdlnN(), RedlichKisterVPSSTP::getdlnActCoeffdlnN(), MargulesVPSSTP::getdlnActCoeffdlnN(), MixedSolventElectrolyte::getdlnActCoeffdlnN(), ThermoPhase::getdlnActCoeffdlnN(), IonsFromNeutralVPSSTP::getdlnActCoeffdlnN_diag(), PhaseCombo_Interaction::getdlnActCoeffdlnN_diag(), RedlichKisterVPSSTP::getdlnActCoeffdlnN_diag(), MargulesVPSSTP::getdlnActCoeffdlnN_diag(), MixedSolventElectrolyte::getdlnActCoeffdlnN_diag(), IonsFromNeutralVPSSTP::getdlnActCoeffdlnX_diag(), PhaseCombo_Interaction::getdlnActCoeffdlnX_diag(), RedlichKisterVPSSTP::getdlnActCoeffdlnX_diag(), MargulesVPSSTP::getdlnActCoeffdlnX_diag(), MixedSolventElectrolyte::getdlnActCoeffdlnX_diag(), IonsFromNeutralVPSSTP::getdlnActCoeffds(), PhaseCombo_Interaction::getdlnActCoeffds(), RedlichKisterVPSSTP::getdlnActCoeffds(), MargulesVPSSTP::getdlnActCoeffds(), MixedSolventElectrolyte::getdlnActCoeffds(), RedlichKisterVPSSTP::getdlnActCoeffdT(), MargulesVPSSTP::getdlnActCoeffdT(), MixedSolventElectrolyte::getdlnActCoeffdT(), PhaseCombo_Interaction::getdlnActCoeffdT(), PureFluidPhase::getElectrochemPotentials(), PseudoBinaryVPSSTP::getElectrochemPotentials(), MolarityIonicVPSSTP::getElectrochemPotentials(), GibbsExcessVPSSTP::getElectrochemPotentials(), RedlichKisterVPSSTP::getElectrochemPotentials(), MargulesVPSSTP::getElectrochemPotentials(), ThermoPhase::getElectrochemPotentials(), MixedSolventElectrolyte::getElectrochemPotentials(), MolalityVPSSTP::getElectrochemPotentials(), PhaseCombo_Interaction::getElectrochemPotentials(), IdealSolidSolnPhase::getEnthalpy_RT(), LatticePhase::getEnthalpy_RT(), IdealSolidSolnPhase::getEnthalpy_RT_ref(), MixtureFugacityTP::getEntropy_R(), IdealGasPhase::getEntropy_R(), IdealSolidSolnPhase::getEntropy_R_ref(), WaterSSTP::getGibbs_ref(), LatticeSolidPhase::getGibbs_ref(), IdealSolidSolnPhase::getGibbs_ref(), LatticePhase::getGibbs_ref(), MixtureFugacityTP::getGibbs_RT(), IdealGasPhase::getGibbs_RT(), IdealSolidSolnPhase::getGibbs_RT(), LatticePhase::getGibbs_RT(), IdealSolidSolnPhase::getGibbs_RT_ref(), LatticePhase::getGibbs_RT_ref(), MixtureFugacityTP::getIntEnergy_RT(), IdealGasPhase::getIntEnergy_RT(), IdealSolidSolnPhase::getIntEnergy_RT(), IdealGasPhase::getIntEnergy_RT_ref(), IdealSolidSolnPhase::getIntEnergy_RT_ref(), MolarityIonicVPSSTP::getLnActivityCoefficients(), RedlichKisterVPSSTP::getLnActivityCoefficients(), MargulesVPSSTP::getLnActivityCoefficients(), ThermoPhase::getLnActivityCoefficients(), MolalityVPSSTP::getMolalities(), IdealMolalSoln::getMolalityActivityCoefficients(), DebyeHuckel::getMolalityActivityCoefficients(), IonsFromNeutralVPSSTP::getNeutralMoleculeMoleGrads(), SurfPhase::getPartialMolarCp(), IdealSolnGasVPSS::getPartialMolarCp(), MolarityIonicVPSSTP::getPartialMolarCp(), RedlichKwongMFTP::getPartialMolarCp(), RedlichKisterVPSSTP::getPartialMolarCp(), MargulesVPSSTP::getPartialMolarCp(), MixedSolventElectrolyte::getPartialMolarCp(), PhaseCombo_Interaction::getPartialMolarCp(), IdealSolidSolnPhase::getPartialMolarCp(), IdealMolalSoln::getPartialMolarCp(), LatticePhase::getPartialMolarCp(), DebyeHuckel::getPartialMolarCp(), HMWSoln::getPartialMolarCp(), SurfPhase::getPartialMolarEnthalpies(), IdealSolnGasVPSS::getPartialMolarEnthalpies(), MolarityIonicVPSSTP::getPartialMolarEnthalpies(), IonsFromNeutralVPSSTP::getPartialMolarEnthalpies(), RedlichKwongMFTP::getPartialMolarEnthalpies(), RedlichKisterVPSSTP::getPartialMolarEnthalpies(), MargulesVPSSTP::getPartialMolarEnthalpies(), MixedSolventElectrolyte::getPartialMolarEnthalpies(), PhaseCombo_Interaction::getPartialMolarEnthalpies(), IdealMolalSoln::getPartialMolarEnthalpies(), DebyeHuckel::getPartialMolarEnthalpies(), HMWSoln::getPartialMolarEnthalpies(), SurfPhase::getPartialMolarEntropies(), IdealSolnGasVPSS::getPartialMolarEntropies(), MolarityIonicVPSSTP::getPartialMolarEntropies(), IonsFromNeutralVPSSTP::getPartialMolarEntropies(), RedlichKwongMFTP::getPartialMolarEntropies(), RedlichKisterVPSSTP::getPartialMolarEntropies(), MargulesVPSSTP::getPartialMolarEntropies(), MixedSolventElectrolyte::getPartialMolarEntropies(), PhaseCombo_Interaction::getPartialMolarEntropies(), IdealGasPhase::getPartialMolarEntropies(), IdealMolalSoln::getPartialMolarEntropies(), IdealSolidSolnPhase::getPartialMolarEntropies(), LatticePhase::getPartialMolarEntropies(), DebyeHuckel::getPartialMolarEntropies(), HMWSoln::getPartialMolarEntropies(), IdealSolnGasVPSS::getPartialMolarIntEnergies(), RedlichKwongMFTP::getPartialMolarIntEnergies(), IdealGasPhase::getPartialMolarIntEnergies(), MolarityIonicVPSSTP::getPartialMolarVolumes(), RedlichKwongMFTP::getPartialMolarVolumes(), RedlichKisterVPSSTP::getPartialMolarVolumes(), MargulesVPSSTP::getPartialMolarVolumes(), MixedSolventElectrolyte::getPartialMolarVolumes(), IdealGasPhase::getPartialMolarVolumes(), PhaseCombo_Interaction::getPartialMolarVolumes(), DebyeHuckel::getPartialMolarVolumes(), HMWSoln::getPartialMolarVolumes(), MixtureFugacityTP::getPureGibbs(), IdealGasPhase::getPureGibbs(), LatticePhase::getPureGibbs(), IdealSolidSolnPhase::getPureGibbs(), ThermoPhase::getReferenceComposition(), VPStandardStateTP::getStandardChemPotentials(), MixtureFugacityTP::getStandardChemPotentials(), IdealGasPhase::getStandardChemPotentials(), MixtureFugacityTP::getStandardVolumes(), SurfPhase::getStandardVolumes(), IdealGasPhase::getStandardVolumes(), MixtureFugacityTP::getStandardVolumes_ref(), IdealGasPhase::getStandardVolumes_ref(), HMWSoln::getUnscaledMolalityActivityCoefficients(), HMWSoln::HMWSoln(), Phase::init(), PseudoBinaryVPSSTP::initLengths(), IdealSolnGasVPSS::initLengths(), MolarityIonicVPSSTP::initLengths(), GibbsExcessVPSSTP::initLengths(), RedlichKwongMFTP::initLengths(), VPStandardStateTP::initLengths(), LatticeSolidPhase::initLengths(), IonsFromNeutralVPSSTP::initLengths(), MixtureFugacityTP::initLengths(), PhaseCombo_Interaction::initLengths(), RedlichKisterVPSSTP::initLengths(), MargulesVPSSTP::initLengths(), MixedSolventElectrolyte::initLengths(), MolalityVPSSTP::initLengths(), IdealMolalSoln::initLengths(), IdealSolidSolnPhase::initLengths(), DebyeHuckel::initLengths(), HMWSoln::initLengths(), ConstDensityThermo::initThermo(), SurfPhase::initThermo(), MolarityIonicVPSSTP::initThermo(), StoichSubstanceSSTP::initThermo(), VPStandardStateTP::initThermo(), LatticeSolidPhase::initThermo(), SingleSpeciesTP::initThermo(), IdealGasPhase::initThermo(), LatticePhase::initThermo(), ThermoPhase::initThermo(), RedlichKwongMFTP::initThermoXML(), VPStandardStateTP::initThermoXML(), IonsFromNeutralVPSSTP::initThermoXML(), IdealMolalSoln::initThermoXML(), LatticePhase::initThermoXML(), IdealSolidSolnPhase::initThermoXML(), DebyeHuckel::initThermoXML(), IdealSolidSolnPhase::logStandardConc(), Phase::nSpecies(), VPStandardStateTP::operator=(), Phase::operator=(), ThermoPhase::operator=(), MolalityVPSSTP::osmoticCoefficient(), HMWSoln::printCoeffs(), RedlichKwongMFTP::readXMLCrossFluid(), RedlichKwongMFTP::readXMLPureFluid(), IdealSolidSolnPhase::referenceConcentration(), HMWSoln::relative_enthalpy(), HMWSoln::relative_molal_enthalpy(), DebyeHuckel::s_update_d2lnMolalityActCoeff_dT2(), HMWSoln::s_update_d2lnMolalityActCoeff_dT2(), IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN(), PhaseCombo_Interaction::s_update_dlnActCoeff_dlnN(), MargulesVPSSTP::s_update_dlnActCoeff_dlnN(), MixedSolventElectrolyte::s_update_dlnActCoeff_dlnN(), IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN_diag(), PhaseCombo_Interaction::s_update_dlnActCoeff_dlnN_diag(), MargulesVPSSTP::s_update_dlnActCoeff_dlnN_diag(), MixedSolventElectrolyte::s_update_dlnActCoeff_dlnN_diag(), IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnX_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(), RedlichKisterVPSSTP::s_update_dlnActCoeff_dT(), MargulesVPSSTP::s_update_dlnActCoeff_dT(), MixedSolventElectrolyte::s_update_dlnActCoeff_dT(), RedlichKisterVPSSTP::s_update_dlnActCoeff_dX_(), IonsFromNeutralVPSSTP::s_update_dlnActCoeffdT(), DebyeHuckel::s_update_dlnMolalityActCoeff_dP(), HMWSoln::s_update_dlnMolalityActCoeff_dP(), DebyeHuckel::s_update_dlnMolalityActCoeff_dT(), HMWSoln::s_update_dlnMolalityActCoeff_dT(), MolarityIonicVPSSTP::s_update_lnActCoeff(), IonsFromNeutralVPSSTP::s_update_lnActCoeff(), PhaseCombo_Interaction::s_update_lnActCoeff(), RedlichKisterVPSSTP::s_update_lnActCoeff(), MargulesVPSSTP::s_update_lnActCoeff(), MixedSolventElectrolyte::s_update_lnActCoeff(), DebyeHuckel::s_update_lnMolalityActCoeff(), HMWSoln::s_update_lnMolalityActCoeff(), IdealMolalSoln::s_updateIMS_lnMolalityActCoeff(), HMWSoln::s_updateIMS_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(), HMWSoln::s_updateScaling_pHScaling_dT2(), Phase::setConcentrations(), SurfPhase::setCoverages(), SurfPhase::setCoveragesNoNorm(), Phase::setMassFractions(), Phase::setMassFractions_NoNorm(), MolalityVPSSTP::setMolalities(), Phase::setMoleFractions(), Phase::setMoleFractions_NoNorm(), ThermoPhase::setReferenceComposition(), MolalityVPSSTP::setSolvent(), IdealSolnGasVPSS::setToEquilState(), RedlichKwongMFTP::setToEquilState(), IdealGasPhase::setToEquilState(), IdealSolidSolnPhase::setToEquilState(), ThermoPhase::speciesData(), Phase::speciesIndex(), IdealSolidSolnPhase::standardConcentration(), RedlichKwongMFTP::updateAB(), and ThermoPhase::~ThermoPhase().

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:

• SurfPhase.h
• SurfPhase.cpp