IdealSolidSolnPhase Class Reference
[Thermodynamic Properties]

Class IdealSolidSolnPhase represents a condensed phase ideal solution compound. More...

#include <IdealSolidSolnPhase.h>

Inheritance diagram for IdealSolidSolnPhase:

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Collaboration diagram for IdealSolidSolnPhase:

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List of all members.

Public Member Functions
	IdealSolidSolnPhase (int formCG=0)
	Constructor for IdealSolidSolnPhase.
	IdealSolidSolnPhase (std::string infile, std::string id="", int formCG=0)
	Construct and initialize an IdealSolidSolnPhase ThermoPhase object directly from an asci input file.
	IdealSolidSolnPhase (XML_Node &root, std::string id="", int formCG=0)
	Construct and initialize an IdealSolidSolnPhase ThermoPhase object directly from an XML database.
	IdealSolidSolnPhase (const IdealSolidSolnPhase &)
IdealSolidSolnPhase &	operator= (const IdealSolidSolnPhase &)
virtual ThermoPhase *	duplMyselfAsThermoPhase () const
virtual	~IdealSolidSolnPhase ()
	Destructor.
virtual int	eosType () const
	Equation of state flag.
doublereal	_RT () const
	Return the Gas Constant multiplied by the current temperature.
bool	chargeNeutralityNecessary () const
	Returns the chargeNeutralityNecessity boolean.
virtual std::string	report (bool show_thermo=true) const
	returns a summary of the state of the phase as a string
XML_Node &	xml ()
	Returns a reference to the XML_Node storred for the phase.
std::string	id () const
	Return the string id for the phase.
void	setID (std::string id)
	Set the string id for the phase.
std::string	name () const
	Return the name of the phase.
void	setName (std::string nm)
	Sets the string name for the phase.
void	saveState (vector_fp &state) const
	Save the current internal state of the phase.
void	saveState (int lenstate, doublereal *state) const
	Write to array 'state' the current internal state.
void	restoreState (const vector_fp &state)
	Restore a state saved on a previous call to saveState.
void	restoreState (int lenstate, const doublereal *state)
	Restore the state of the phase from a previously saved state vector.
void	setMoleFractionsByName (compositionMap &xMap)
	Set the species mole fractions by name.
void	setMoleFractionsByName (const std::string &x)
	Set the mole fractions of a group of species by name.
void	setMassFractionsByName (compositionMap &yMap)
	Set the species mass fractions by name.
void	setMassFractionsByName (const std::string &x)
	Set the species mass fractions by name.
void	setState_TRX (doublereal t, doublereal dens, const doublereal *x)
	Set the internally storred temperature (K), density, and mole fractions.
void	setState_TRX (doublereal t, doublereal dens, compositionMap &x)
	Set the internally storred temperature (K), density, and mole fractions.
void	setState_TRY (doublereal t, doublereal dens, const doublereal *y)
	Set the internally storred temperature (K), density, and mass fractions.
void	setState_TRY (doublereal t, doublereal dens, compositionMap &y)
	Set the internally storred temperature (K), density, and mass fractions.
void	setState_TNX (doublereal t, doublereal n, const doublereal *x)
	Set the internally storred temperature (K), molar density (kmol/m^3), and mole fractions.
void	setState_TR (doublereal t, doublereal rho)
	Set the internally storred temperature (K) and density (kg/m^3).
void	setState_TX (doublereal t, doublereal *x)
	Set the internally storred temperature (K) and mole fractions.
void	setState_TY (doublereal t, doublereal *y)
	Set the internally storred temperature (K) and mass fractions.
void	setState_RX (doublereal rho, doublereal *x)
	Set the density (kg/m^3) and mole fractions.
void	setState_RY (doublereal rho, doublereal *y)
	Set the density (kg/m^3) and mass fractions.
void	getMolecularWeights (vector_fp &weights) const
	Copy the vector of molecular weights into vector weights.
void	getMolecularWeights (int iwt, doublereal *weights) const
	Copy the vector of molecular weights into array weights.
void	getMolecularWeights (doublereal *weights) const
	Copy the vector of molecular weights into array weights.
const array_fp &	molecularWeights () const
	Return a const reference to the internal vector of molecular weights.
void	getMoleFractionsByName (compositionMap &x) const
	Get the mole fractions by name.
doublereal	moleFraction (int k) const
	Return the mole fraction of a single species.
doublereal	moleFraction (std::string name) const
	Return the mole fraction of a single species.
doublereal	massFraction (int k) const
	Return the mass fraction of a single species.
doublereal	massFraction (std::string name) const
	Return the mass fraction of a single species.
doublereal	chargeDensity () const
	Charge density [C/m^3].
int	nDim () const
	Returns the number of spatial dimensions (1, 2, or 3).
void	setNDim (int ndim)
	Set the number of spatial dimensions (1, 2, or 3).
virtual void	freezeSpecies ()
	Finished adding species, prepare to use them for calculation of mixture properties.
virtual bool	ready () const
	True if both elements and species have been frozen.
int	nSpecies () const
	Returns the number of species in the phase.
doublereal	molecularWeight (int k) const
	Molecular weight of species `k`.
doublereal	molarMass (int k) const
	Return the Molar mass of species `k`.
doublereal	charge (int k) const
doublereal	nAtoms (int k, int m) const
	Number of atoms of element `m` in species `k`.
void	getAtoms (int k, double *atomArray) const
	Get a vector containing the atomic composition of species k.
void	stateMFChangeCalc (bool forceChange=false)
	Every time the mole fractions have changed, this routine will increment the stateMFNumber.
int	stateMFNumber () const
	Return the state number.
Molar Thermodynamic Properties of the Solution ------------------------

virtual doublereal	enthalpy_mole () const
	Molar enthalpy of the solution.
virtual doublereal	intEnergy_mole () const
	Molar internal energy of the solution.
virtual doublereal	entropy_mole () const
	Molar entropy of the solution.
virtual doublereal	gibbs_mole () const
	Molar gibbs free energy of the solution.
virtual doublereal	cp_mole () const
	Molar heat capacity at constant pressure of the solution.
virtual doublereal	cv_mole () const
	Molar heat capacity at constant volume of the solution.
Mechanical Equation of State Properties ------------------------------------
In this equation of state implementation, the density is a function only of the mole fractions. Therefore, it can't be an independent variable. Instead, the pressure is used as the independent variable. Functions which try to set the thermodynamic state by calling setDensity() may cause an exception to be thrown.
virtual doublereal	pressure () const
	Pressure.
virtual void	setPressure (doublereal p)
	Set the pressure at constant temperature.
void	calcDensity ()
	Calculate the density of the mixture using the partial molar volumes and mole fractions as input.
virtual void	setDensity (const doublereal rho)
	Overwritten setDensity() function is necessary because the density is not an indendent variable.
virtual void	setMolarDensity (const doublereal rho)
	Overwritten setMolarDensity() function is necessary because the density is not an independent variable.
virtual void	setMoleFractions (const doublereal *const x)
	Set the mole fractions.
virtual void	setMoleFractions_NoNorm (const doublereal *const x)
	Set the mole fractions, but don't normalize them to one.
virtual void	setMassFractions (const doublereal *const y)
	Set the mass fractions, and normalize them to one.
virtual void	setMassFractions_NoNorm (const doublereal *const y)
	Set the mass fractions, but don't normalize them to one.
virtual void	setConcentrations (const doublereal *const c)
	Set the concentration,.
Chemical Potentials and Activities -----------------------------------------
The activity of a species in solution is related to the chemical potential by $\mu_k(T,P,X_k) = \mu_k^0(T,P) + \hat R T \log a_k.$ The quantity $\mu_k^0(T,P)$ is the standard state chemical potential at unit activity. It may depend on the pressure and the temperature. However, it may not depend on the mole fractions of the species in the solid solution. The activities are related to the generalized concentrations, $\tilde C_k$ , and standard concentrations, , by the following formula: $a_k = \frac{\tilde C_k}{C^0_k}$ The generalized concentrations are used in the kinetics classes to describe the rates of progress of reactions involving the species. Their formulation depends upons the specification of the rate constants for reaction, especially the units used in specifying the rate constants. The bridge between the thermodynamic equilibrium expressions that use a_k and the kinetics expressions which use the generalized concentrations is provided by the multiplicative factor of the standard concentrations.
virtual void	getActivityConcentrations (doublereal *c) const
	This method returns the array of generalized concentrations.
virtual doublereal	standardConcentration (int k) const
	The standard concentration used to normalize the generalized concentration.
virtual doublereal	referenceConcentration (int k) const
	The reference (ie standard) concentration used to normalize the generalized concentration.
virtual doublereal	logStandardConc (int k) const
	Returns the log of the standard concentration of the kth species.
virtual void	getUnitsStandardConc (double *uA, int k=0, int sizeUA=6) const
	Returns the units of the standard and general concentrations Note they have the same units, as their divisor is defined to be equal to the activity of the kth species in the solution, which is unitless.
virtual void	getActivityCoefficients (doublereal *ac) const
	Get the array of species activity coefficients.
virtual void	getChemPotentials (doublereal *mu) const
	Get the species chemical potentials.
virtual void	getChemPotentials_RT (doublereal *mu) const
	Get the array of non-dimensional species solution chemical potentials at the current T and P $\mu_k / \hat R T$ .
Partial Molar Properties of the Solution -----------------------------

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
	Returns an array of partial molar Heat Capacities at constant pressure of the species in the solution.
virtual void	getPartialMolarVolumes (doublereal *vbar) const
	returns an array of partial molar volumes of the species in the solution.
Properties of the Standard State of the Species in the Solution -------------------------------------

virtual void	getStandardChemPotentials (doublereal *mu0) const
	Get the standard state chemical potentials of the species.
void	getEnthalpy_RT (doublereal *hrt) const
	Get the array of nondimensional Enthalpy functions for the standard state species at the current T and P of the solution.
void	getEntropy_R (doublereal *sr) const
	Get the nondimensional Entropies for the species standard states at the current T and P of the solution.
virtual void	getGibbs_RT (doublereal *grt) const
	Get the nondimensional gibbs function for the species standard states at the current T and P of the solution.
virtual void	getPureGibbs (doublereal *gpure) const
	Get the Gibbs functions for the pure 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 at the current temperature and pressure of the solution for each species.
void	getCp_R (doublereal *cpr) const
	Get the nondimensional heat capacity at constant pressure function 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 each species in their standard states at the current T and P of the solution.
Thermodynamic Values for the Species Reference States ------

virtual void	getEnthalpy_RT_ref (doublereal *hrt) const
	Returns the vector of nondimensional enthalpies of the reference state at the current temperature of the solution and the reference pressure for the species.
virtual void	getGibbs_RT_ref (doublereal *grt) const
	Returns the vector of nondimensional enthalpies of the reference state at the current temperature of the solution and the reference pressure for the species.
virtual void	getGibbs_ref (doublereal *g) const
	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	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 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	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 the species.
const array_fp &	enthalpy_RT_ref () const
	Returns a reference to the vector of nondimensional enthalpies of the reference state at the current temperature.
const array_fp &	gibbs_RT_ref () const
	Returns a reference to the vector of nondimensional enthalpies of the reference state at the current temperature.
const array_fp &	expGibbs_RT_ref () const
	Returns a reference to the vector of nondimensional enthalpies of the reference state at the current temperature.
const array_fp &	entropy_R_ref () const
	Returns a reference to the vector of nondimensional enthalpies of the reference state at the current temperature.
const array_fp &	cp_R_ref () const
	Returns a reference to the vector of nondimensional enthalpies of the reference state at the current temperature.
virtual void	setPotentialEnergy (int k, doublereal pe)
virtual doublereal	potentialEnergy (int k) const
Utility Functions -----------------------------------------------

void	constructPhaseFile (std::string infile, std::string id="")
	Initialization of an IdealSolidSolnPhase phase using an xml file.
void	constructPhaseXML (XML_Node &phaseNode, std::string id="")
	Import and initialize an IdealSolidSolnPhase phase specification in an XML tree into the current object.
virtual void	initThermo ()
	Initialization of an IdealSolidSolnPhase phase: Note this function is pretty much useless because it doesn't get the xml tree passed to it.
virtual void	initThermoXML (XML_Node &phaseNode, std::string id)
virtual void	setToEquilState (const doublereal *lambda_RT)
	Set mixture to an equilibrium state consistent with specified element potentials and the temperature.
double	speciesMolarVolume (int k) const
	Report the molar volume of species k.
void	getSpeciesMolarVolumes (doublereal *smv) const
	Fill in a return vector containing the species molar volumes.
Information Methods

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

virtual void	getdlnActCoeffdlnC (doublereal *dlnActCoeffdlnC) const
	Get the array of log concentration-like derivatives of the log activity coefficients.
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 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	getActivities (doublereal *a) const
	Get the array of non-dimensional activities at the current solution temperature, pressure, and solution concentration.
virtual void	getLNActivityCoefficients (doublereal *const lnac) const
Partial Molar Properties of the Solution

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.
Thermodynamic Values for the Species Reference States

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.
void	setState_TPX (doublereal t, doublereal p, const doublereal *x)
	Set the temperature (K), pressure (Pa), and mole fractions.
void	setState_TPX (doublereal t, doublereal p, compositionMap &x)
	Set the temperature (K), pressure (Pa), and mole fractions.
void	setState_TPX (doublereal t, doublereal p, const std::string &x)
	Set the temperature (K), pressure (Pa), and mole fractions.
void	setState_TPY (doublereal t, doublereal p, const doublereal *y)
	Set the internally storred temperature (K), pressure (Pa), and mass fractions of the phase.
void	setState_TPY (doublereal t, doublereal p, compositionMap &y)
	Set the internally storred temperature (K), pressure (Pa), and mass fractions of the phase.
void	setState_TPY (doublereal t, doublereal p, const std::string &y)
	Set the internally storred temperature (K), pressure (Pa), and mass fractions of the phase.
void	setState_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 storred pressure (Pa) and mass fractions.
virtual void	setState_HP (doublereal h, doublereal p, doublereal tol=1.e-4)
	Set the internally storred specific enthalpy (J/kg) and pressure (Pa) of the phase.
virtual void	setState_UV (doublereal u, doublereal v, doublereal tol=1.e-4)
	Set the specific internal energy (J/kg) and specific volume (m^3/kg).
virtual void	setState_SP (doublereal s, doublereal p, doublereal tol=1.e-4)
	Set the specific entropy (J/kg/K) and pressure (Pa).
virtual void	setState_SV (doublereal s, doublereal v, doublereal tol=1.e-4)
	Set the specific entropy (J/kg/K) and specific volume (m^3/kg).
Chemical Equilibrium
Chemical equilibrium.
void	setElementPotentials (const vector_fp &lambda)
	Stores the element potentials in the ThermoPhase object.
bool	getElementPotentials (doublereal *lambda) const
	Returns the element potentials storred in the ThermoPhase object.
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 int k, const XML_Node *const data)
	Store a reference pointer to the XML tree containing the species data for this phase.
const std::vector< const XML_Node * > &	speciesData () const
	Return a pointer to the vector of XML nodes containing the species data for this phase.
void	setSpeciesThermo (SpeciesThermo *spthermo)
	Install a species thermodynamic property manager.
SpeciesThermo &	speciesThermo ()
	Return a changeable reference to the calculation manager for species reference-state thermodynamic properties.
virtual void	initThermoFile (std::string inputFile, std::string id)
int	index () const
void	setIndex (int m)
virtual void	setParameters (int n, doublereal *const c)
	Set the equation of state parameters.
virtual void	getParameters (int &n, doublereal *const c) const
	Get the equation of state parameters in a vector.
virtual void	setParametersFromXML (const XML_Node &eosdata)
	Set equation of state parameter values from XML entries.
virtual void	setStateFromXML (const XML_Node &state)
	Set the initial state of the phase to the conditions specified in the state XML element.
Element Information

std::string	elementName (int m) const
	Name of the element with index m.
int	elementIndex (std::string name) const
	Index of element named 'name'.
doublereal	atomicWeight (int m) const
	Atomic weight of element m.
doublereal	entropyElement298 (int m) const
	Entropy of the element in its standard state at 298 K and 1 bar.
int	atomicNumber (int m) const
	Atomic number of element m.
const std::vector< std::string > &	elementNames () const
	Return a read-only reference to the vector of element names.
const vector_fp &	atomicWeights () const
	Return a read-only reference to the vector of atomic weights.
int	nElements () const
	Number of elements.
Adding Elements and Species
These methods are used to add new elements or species. These are not usually called by user programs. Since species are checked to insure that they are only composed of declared elements, it is necessary to first add all elements before adding any species.
void	addElement (const std::string &symbol, doublereal weight)
	Add an element.
void	addElement (const XML_Node &e)
	Add an element from an XML specification.
void	addUniqueElement (const std::string &symbol, doublereal weight, int atomicNumber=0, doublereal entropy298=ENTROPY298_UNKNOWN)
	Add an element, checking for uniqueness.
void	addUniqueElement (const XML_Node &e)
	Adde an element, checking for uniqueness.
void	addElementsFromXML (const XML_Node &phase)
	Add all elements referenced in an XML_Node tree.
void	freezeElements ()
	Prohibit addition of more elements, and prepare to add species.
bool	elementsFrozen ()
	True if freezeElements has been called.
Adding Species
These methods are used to add new species. They are not usually called by user programs.
void	addSpecies (const std::string &name, const doublereal *comp, doublereal charge=0.0, doublereal size=1.0)
void	addUniqueSpecies (const std::string &name, const doublereal *comp, doublereal charge=0.0, doublereal size=1.0)
	Add a species to the phase, checking for uniqueness of the name.
int	speciesIndex (std::string name) const
	Index of species named 'name'.
std::string	speciesName (int k) const
	Name of the species with index k.
const std::vector< std::string > &	speciesNames () const
	Return a const referernce to the vector of species names.
doublereal	size (int k) const
	This routine returns the size of species k.
bool	speciesFrozen ()
	True if freezeSpecies has been called.
void	clear ()
	Remove all elements and species.
Composition

void	getMoleFractions (doublereal *const x) const
	Get the species mole fraction vector.
void	getMassFractions (doublereal *const y) const
	Get the species mass fractions.
void	getConcentrations (doublereal *const c) const
	Get the species concentrations (kmol/m^3).
doublereal	concentration (const int k) const
	Concentration of species k.
const doublereal *	massFractions () const
	Returns a read-only pointer to the start of the massFraction array.
const doublereal *	moleFractdivMMW () const
	Returns a read-only pointer to the start of the moleFraction/MW array.
Mean Properties

doublereal	mean_X (const doublereal *const Q) const
	Evaluate the mole-fraction-weighted mean of Q: $\sum_k X_k Q_k.$ Array Q should contain pure-species molar property values.
doublereal	mean_Y (const doublereal *const Q) const
	Evaluate the mass-fraction-weighted mean of Q: $\sum_k Y_k Q_k$ .
doublereal	meanMolecularWeight () const
	The mean molecular weight.
doublereal	sum_xlogx () const
	Evaluate $\sum_k X_k \log X_k$ .
doublereal	sum_xlogQ (doublereal *const Q) const
	Evaluate $\sum_k X_k \log Q_k$ .
Thermodynamic Properties
Class State only stores enough thermodynamic data to specify the state. In addition to composition information, it stores the temperature and mass density.
doublereal	temperature () const
	Temperature (K).
virtual doublereal	density () const
	Density (kg/m^3).
doublereal	molarDensity () const
	Molar density (kmol/m^3).
virtual void	setTemperature (const doublereal temp)
	Set the temperature (K).
Protected Member Functions
void	init (const array_fp &mw)
void	setMolecularWeight (const int k, const double mw)
	Set the molecular weight of a single species to a given value.
Protected Attributes
int	m_formGC
	Format for the generalized concentrations 0 = C_k = X_k.
int	m_mm
	m_mm = Number of distinct elements defined in species in this phase
doublereal	m_tmin
	Maximum temperature that this phase can accurately describe the thermodynamics.
doublereal	m_tmax
	Minimum temperature that this phase can accurately describe the thermodynamics.
doublereal	m_Pref
	Value of the reference pressure for all species in this phase.
doublereal	m_Pcurrent
	m_Pcurrent = The current pressure Since the density isn't a function of pressure, but only of the mole fractions, we need to independently specify the pressure.
array_fp	m_speciesMolarVolume
	Species molar volume .
doublereal	m_tlast
	Value of the temperature at which the thermodynamics functions for the reference state of the species were last evaluated.
array_fp	m_h0_RT
	Vector containing the species reference enthalpies at T = m_tlast.
array_fp	m_cp0_R
	Vector containing the species reference constant pressure heat capacities at T = m_tlast.
array_fp	m_g0_RT
	Vector containing the species reference Gibbs functions at T = m_tlast.
array_fp	m_s0_R
	Vector containing the species reference entropies at T = m_tlast.
array_fp	m_expg0_RT
	Vector containing the species reference exp(-G/RT) functions at T = m_tlast.
array_fp	m_pe
	Vector of potential energies for the species.
array_fp	m_pp
	Temporary array used in equilibrium calculations.
SpeciesThermo *	m_spthermo
	Pointer to the calculation manager for species reference-state thermodynamic properties.
std::vector< const XML_Node * >	m_speciesData
	Vector of pointers to the species databases.
int	m_index
	Index number of the phase.
doublereal	m_phi
	Storred value of the electric potential for this phase.
vector_fp	m_lambdaRRT
	Vector of element potentials.
bool	m_hasElementPotentials
	Boolean indicating whether there is a valid set of saved element potentials for this phase.
bool	m_chargeNeutralityNecessary
	Boolean indicating whether a charge neutrality condition is a necessity.
int	m_ssConvention
	Contains the standard state convention.
std::vector< doublereal >	xMol_Ref
	Reference Mole Fraction Composition.
int	m_kk
	m_kk = Number of species in the phase.
int	m_ndim
	m_ndim is the dimensionality of the phase.
vector_fp	m_weight
	Vector of molecular weights of the species.
bool	m_speciesFrozen
	Boolean indicating whether the number of species has been frozen.
Elements *	m_Elements
std::vector< std::string >	m_speciesNames
	Vector of the species names.
vector_fp	m_speciesComp
	Atomic composition of the species.
vector_fp	m_speciesCharge
	m_speciesCharge: Vector of species charges length = m_kk
vector_fp	m_speciesSize
	m_speciesSize(): Vector of species sizes.
Private Member Functions
Utility Functions ------------------------------------------

void	_updateThermo () const
	This function gets called for every call to functions in this class.
void	initLengths ()
	This internal function adjusts the lengths of arrays.

Detailed Description

Class IdealSolidSolnPhase represents a condensed phase ideal solution compound.

The phase and the pure species phases which comprise the standard states of the species are assumed to have zero volume expansivity and zero isothermal compressibility. Each species does, however, have constant but distinct partial molar volumes equal to their pure species molar volumes. The class derives from class ThermoPhase, and overloads the virtual methods defined there with ones that use expressions appropriate for ideal solution mixtures. File name for the XML datafile containing information for this phase The generalized concentrations can have three different forms depending on the value of the member attribute m_formGC, which is supplied in the constructor and in the XML file.

m_formGC	GeneralizedConc	StandardConc
0	X_k	1.0
1	X_k / V_k	1.0 / V_k
2	X_k / V_N	1.0 / V_N

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

Definition at line 69 of file IdealSolidSolnPhase.h.

Constructor & Destructor Documentation

IdealSolidSolnPhase ( int formCG = 0 )

Constructor for IdealSolidSolnPhase.

The generalized concentrations can have three different forms depending on the value of the member attribute m_formGC, which is supplied in the constructor or read from the xml data file.

m_formGC	GeneralizedConc	StandardConc
0	X_k	1.0
1	X_k / V_k	1.0 / V_k
2	X_k / V_N	1.0 / V_N

Parameters:

formCG

This parameter initializes the m_formGC variable. The default is a value of 0.

Definition at line 27 of file IdealSolidSolnPhase.cpp.

Referenced by IdealSolidSolnPhase::duplMyselfAsThermoPhase().

IdealSolidSolnPhase	(	std::string	infile,
		std::string	id = `""`,
		int	formCG = `0`
	)

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

This constructor will also fully initialize the object. The generalized concentrations can have three different forms depending on the value of the member attribute m_formGC, which is supplied in the constructor or read from the xml data file.

m_formGC	GeneralizedConc	StandardConc
0	X_k	1.0
1	X_k / V_k	1.0 / V_k
2	X_k / V_N	1.0 / V_N

Parameters:

	infile	File name for the XML datafile containing information for this phase
	id	The name of this phase. This is used to look up the phase in the XML datafile.
	formCG	This parameter initializes the m_formGC variable. The default is a value of 0.

Definition at line 43 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::constructPhaseFile().

IdealSolidSolnPhase	(	XML_Node &	root,
		std::string	id = `""`,
		int	formCG = `0`
	)

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

The generalized concentrations can have three different forms depending on the value of the member attribute m_formGC, which is supplied in the constructor and/or read from the data file.

m_formGC	GeneralizedConc	StandardConc
0	X_k	1.0
1	X_k / V_k	1.0 / V_k
2	X_k / V_N	1.0 / V_N

Parameters:

	root	XML tree containing a description of the phase. The tree must be positioned at the XML element named phase with id, "id", on input to this routine.
	id	The name of this phase. This is used to look up the phase in the XML datafile.
	formCG	This parameter initializes the m_formGC variable. The default is a value of 0.

Definition at line 61 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::constructPhaseXML().

IdealSolidSolnPhase ( const IdealSolidSolnPhase & b )

Copy Constructor

Definition at line 79 of file IdealSolidSolnPhase.cpp.

virtual ~IdealSolidSolnPhase ( ) [inline, virtual]

Destructor.

Definition at line 160 of file IdealSolidSolnPhase.h.

Member Function Documentation

doublereal _RT ( ) const [inline, inherited]

Return the Gas Constant multiplied by the current temperature.

The units are Joules kmol-1

Definition at line 1526 of file ThermoPhase.h.

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

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

void _updateThermo ( ) const [private]

This function gets called for every call to functions in this class.

It checks to see whether the temperature has changed and thus the reference thermodynamics functions for all of the species must be recalculated. If the temperature has changed, the species thermo manager is called to recalculate G, Cp, H, and S at the current temperature.

Definition at line 1363 of file IdealSolidSolnPhase.cpp.

References DATA_PTR, Cantera::GasConstant, IdealSolidSolnPhase::m_cp0_R, IdealSolidSolnPhase::m_g0_RT, IdealSolidSolnPhase::m_h0_RT, Phase::m_kk, IdealSolidSolnPhase::m_pe, IdealSolidSolnPhase::m_s0_R, ThermoPhase::m_spthermo, IdealSolidSolnPhase::m_tlast, State::temperature(), and SpeciesThermo::update().

Referenced by IdealSolidSolnPhase::cp_R_ref(), IdealSolidSolnPhase::enthalpy_RT_ref(), IdealSolidSolnPhase::entropy_R_ref(), IdealSolidSolnPhase::expGibbs_RT_ref(), IdealSolidSolnPhase::getCp_R_ref(), IdealSolidSolnPhase::getEnthalpy_RT_ref(), IdealSolidSolnPhase::getEntropy_R_ref(), IdealSolidSolnPhase::getGibbs_ref(), IdealSolidSolnPhase::getGibbs_RT_ref(), IdealSolidSolnPhase::gibbs_RT_ref(), and IdealSolidSolnPhase::logStandardConc().

int activityConvention ( ) const [virtual, inherited]

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 acvtivities (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 150 of file ThermoPhase.cpp.

References Cantera::cAC_CONVENTION_MOLAR.

Referenced by vcs_MultiPhaseEquil::reportCSV().

void addElement ( const XML_Node & e ) [inherited]

Add an element from an XML specification.

Parameters:

e

Reference to the XML_Node where the element is described.

Definition at line 138 of file Constituents.cpp.

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

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

Add an element.

Parameters:

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

Definition at line 132 of file Constituents.cpp.

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

void addElementsFromXML ( const XML_Node & phase ) [inherited]

Add all elements referenced in an XML_Node tree.

Parameters:

phase

Reference to the top XML_Node of a phase

Definition at line 169 of file Constituents.cpp.

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

void addUniqueElement ( const XML_Node & e ) [inherited]

Adde an element, checking for uniqueness.

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

Parameters:

e

Reference to the XML_Node where the element is described.

Definition at line 164 of file Constituents.cpp.

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

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

Add an element, checking for uniqueness.

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

Parameters:

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

Definition at line 157 of file Constituents.cpp.

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

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

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

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

Parameters:

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

Definition at line 357 of file Constituents.cpp.

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

int atomicNumber ( int m ) const [inherited]

Atomic number of element m.

Parameters:

m

Element index

Definition at line 117 of file Constituents.cpp.

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

Referenced by MultiPhase::addPhase().

doublereal atomicWeight ( int m ) const [inherited]

Atomic weight of element m.

Parameters:

m

Element index

Definition at line 95 of file Constituents.cpp.

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

Referenced by WaterSSTP::initThermoXML().

const vector_fp & atomicWeights ( ) const [inherited]

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

Definition at line 109 of file Constituents.cpp.

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

void calcDensity ( )

Calculate the density of the mixture using the partial molar volumes and mole fractions as input.

The formula for this is

$\rho = \frac{\sum_k{X_k W_k}}{\sum_k{X_k V_k}}$

where $X_k$ are the mole fractions, $W_k$ are the molecular weights, and $V_k$ are the pure species molar volumes.

Note, the basis behind this formula is that in an ideal solution the partial molar volumes are equal to the pure species molar volumes. We have additionally specified in this class that the pure species molar volumes are independent of temperature and pressure.

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

The formula for this is

$\rho = \frac{\sum_k{X_k W_k}}{\sum_k{X_k V_k}}$

where $ X_k $ are the mole fractions, $W_k$ are the molecular weights, and $V_k$ are the pure species molar volumes.

Note, the basis behind this formula is that in an ideal solution the partial molar volumes are equal to the pure species molar volumes. We have additionally specified that in this class that the pure species molar volumes are independent of temperature and pressure.

Definition at line 270 of file IdealSolidSolnPhase.cpp.

References Cantera::dot(), IdealSolidSolnPhase::m_speciesMolarVolume, State::moleFractdivMMW(), and IdealSolidSolnPhase::setDensity().

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

doublereal charge ( int k ) const [inherited]

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

Parameters:

k

species index

Definition at line 266 of file Constituents.cpp.

References Constituents::m_speciesCharge.

doublereal chargeDensity ( ) const [inherited]

Charge density [C/m^3].

Definition at line 334 of file Phase.cpp.

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

bool chargeNeutralityNecessary ( ) const [inline, inherited]

Returns the chargeNeutralityNecessity boolean.

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

Definition at line 2066 of file ThermoPhase.h.

References ThermoPhase::m_chargeNeutralityNecessary.

void clear ( ) [inherited]

Remove all elements and species.

doublereal concentration ( const int k ) const [inherited]

Concentration of species k.

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

Parameters:

k

Index of species

Definition at line 134 of file State.cpp.

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

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

Initialization of an IdealSolidSolnPhase phase using an xml file.

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

Parameters:

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

Definition at line 1133 of file IdealSolidSolnPhase.cpp.

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

Referenced by IdealSolidSolnPhase::IdealSolidSolnPhase().

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

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

Here we read an XML description of the phase. We import descriptions of the elements that make up the species in a phase. We import information about the species, including their reference state thermodynamic polynomials. We then freeze the state of the species. This routine calls importPhase() to do most of its work. Then, importPhase() calls initThermoXML() to finish off the work.

Parameters:

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

Definition at line 1059 of file IdealSolidSolnPhase.cpp.

References XML_Node::attrib(), XML_Node::child(), XML_Node::hasChild(), XML_Node::id(), Cantera::importPhase(), Cantera::lowercase(), IdealSolidSolnPhase::m_formGC, and Constituents::size().

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

doublereal cp_mass ( ) const [inline, inherited]

Specific heat at constant pressure.

Units: J/kg/K.

Definition at line 1510 of file ThermoPhase.h.

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

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

doublereal cp_mole ( ) const [virtual]

Molar heat capacity at constant pressure of the solution.

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

$\hat c_p(T,P) = \sum_k X_k \hat c^0_{p,k}(T) .$

The heat capacity is independent of pressure. The reference-state pure-species heat capacities $\hat c^0_{p,k}(T)$ are computed by the species thermodynamic property manager.

See also:: SpeciesThermo

Reimplemented from ThermoPhase.

Definition at line 241 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::cp_R_ref(), DATA_PTR, Cantera::GasConstant, and State::mean_X().

Referenced by IdealSolidSolnPhase::cv_mole().

const array_fp& cp_R_ref ( ) const [inline]

Returns a reference to the vector of nondimensional enthalpies of the reference state at the current temperature.

Real reason for its existence is that it also checks to see if a recalculation of the reference thermodynamics functions needs to be done.

Definition at line 887 of file IdealSolidSolnPhase.h.

References IdealSolidSolnPhase::_updateThermo(), and IdealSolidSolnPhase::m_cp0_R.

Referenced by IdealSolidSolnPhase::cp_mole(), and IdealSolidSolnPhase::getCp_R().

virtual doublereal critDensity ( ) const [inline, virtual, inherited]

Critical density (kg/m3).

Reimplemented in HMWSoln, IdealMolalSoln, PureFluidPhase, and WaterSSTP.

Definition at line 1791 of file ThermoPhase.h.

References ThermoPhase::err().

virtual doublereal critPressure ( ) const [inline, virtual, inherited]

Critical pressure (Pa).

Reimplemented in HMWSoln, IdealMolalSoln, PureFluidPhase, and WaterSSTP.

Definition at line 1786 of file ThermoPhase.h.

References ThermoPhase::err().

virtual doublereal critTemperature ( ) const [inline, virtual, inherited]

Critical temperature (K).

Reimplemented in HMWSoln, IdealMolalSoln, PureFluidPhase, and WaterSSTP.

Definition at line 1781 of file ThermoPhase.h.

References ThermoPhase::err().

doublereal cv_mass ( ) const [inline, inherited]

Specific heat at constant volume.

Units: J/kg/K.

Definition at line 1517 of file ThermoPhase.h.

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

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

virtual doublereal cv_mole ( ) const [inline, virtual]

Molar heat capacity at constant volume of the solution.

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

$\hat c_v(T,P) = \hat c_p(T,P)$

The two heat capacities are equal.

Reimplemented from ThermoPhase.

Definition at line 259 of file IdealSolidSolnPhase.h.

References IdealSolidSolnPhase::cp_mole().

virtual doublereal density ( ) const [inline, virtual, inherited]

Density (kg/m^3).

Reimplemented in HMWSoln.

Definition at line 314 of file State.h.

References State::m_dens.

Referenced by SingleSpeciesTP::cv_mole(), WaterSSTP::dthermalExpansionCoeffdT(), WaterSSTP::getCp_R_ref(), WaterSSTP::getEnthalpy_RT_ref(), WaterSSTP::getEntropy_R_ref(), WaterSSTP::getGibbs_RT_ref(), StoichSubstanceSSTP::getParameters(), MineralEQ3::getParameters(), MetalSHEelectrons::getParameters(), ConstDensityThermo::getParameters(), SingleSpeciesTP::getPartialMolarVolumes(), SingleSpeciesTP::getStandardVolumes(), WaterSSTP::getStandardVolumes_ref(), State::molarDensity(), ThermoPhase::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), WaterSSTP::satPressure(), Phase::saveState(), IdealSolidSolnPhase::setDensity(), IdealMolalSoln::setDensity(), DebyeHuckel::setDensity(), WaterSSTP::setPressure(), WaterSSTP::setTemperature(), and WaterSSTP::vaporFraction().

ThermoPhase * duplMyselfAsThermoPhase ( ) const [virtual]

Base Class Duplication Function -> given a pointer to ThermoPhase, this function can duplicate the object. (note has to be a separate function not the copy constructor, because it has to be a virtual function)

Reimplemented from ThermoPhase.

Definition at line 116 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::IdealSolidSolnPhase().

doublereal electricPotential ( ) const [inline, inherited]

Returns the electric potential of this phase (V).

Units are Volts (which are Joules/coulomb)

Reimplemented in IdealMolalSoln.

Definition at line 1003 of file ThermoPhase.h.

References ThermoPhase::m_phi.

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

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

Index of element named 'name'.

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

Parameters:

name

name of the element

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

Definition at line 197 of file Constituents.cpp.

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

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

string elementName ( int m ) const [inherited]

Name of the element with index m.

This is a passthrough routine to the Element object.

Parameters:

m

Element index.

Exceptions:

If

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

Definition at line 209 of file Constituents.cpp.

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

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

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

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

Definition at line 229 of file Constituents.cpp.

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

bool elementsFrozen ( ) [inherited]

True if freezeElements has been called.

Definition at line 183 of file Constituents.cpp.

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

doublereal enthalpy_mass ( ) const [inline, inherited]

Specific enthalpy.

Units: J/kg.

Definition at line 1482 of file ThermoPhase.h.

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

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

doublereal enthalpy_mole ( ) const [virtual]

Molar enthalpy of the solution.

Units: J/kmol. For an ideal, constant partial molar volume solution mixture with pure species phases which exhibit zero volume expansivity and zero isothermal compressibility:

$\hat h(T,P) = \sum_k X_k \hat h^0_k(T) + (P - P_{ref}) (\sum_k X_k \hat V^0_k)$

The reference-state pure-species enthalpies at the reference pressure Pref $\hat h^0_k(T)$ , are computed by the species thermodynamic property manager. They are polynomial functions of temperature.

See also:: SpeciesThermo

Reimplemented from ThermoPhase.

Definition at line 161 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::enthalpy_RT_ref(), Cantera::GasConstant, IdealSolidSolnPhase::m_Pref, State::mean_X(), State::molarDensity(), IdealSolidSolnPhase::pressure(), and State::temperature().

const array_fp & enthalpy_RT_ref ( ) const

Returns a reference to the vector of nondimensional enthalpies of the reference state at the current temperature.

Real reason for its existence is that it also checks to see if a recalculation of the reference thermodynamics functions needs to be done.

Definition at line 991 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::_updateThermo(), and IdealSolidSolnPhase::m_h0_RT.

Referenced by IdealSolidSolnPhase::enthalpy_mole(), IdealSolidSolnPhase::getEnthalpy_RT(), IdealSolidSolnPhase::getIntEnergy_RT(), IdealSolidSolnPhase::getIntEnergy_RT_ref(), IdealSolidSolnPhase::getPartialMolarEnthalpies(), and IdealSolidSolnPhase::intEnergy_mole().

doublereal entropy_mass ( ) const [inline, inherited]

Specific entropy.

Units: J/kg/K.

Definition at line 1496 of file ThermoPhase.h.

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

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

doublereal entropy_mole ( ) const [virtual]

Molar entropy of the solution.

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

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

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

See also:: SpeciesThermo

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

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

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

See also:: SpeciesThermo

Reimplemented from ThermoPhase.

Definition at line 203 of file IdealSolidSolnPhase.cpp.

References DATA_PTR, IdealSolidSolnPhase::entropy_R_ref(), Cantera::GasConstant, State::mean_X(), and State::sum_xlogx().

const array_fp & entropy_R_ref ( ) const

Returns a reference to the vector of nondimensional enthalpies of the reference state at the current temperature.

Real reason for its existence is that it also checks to see if a recalculation of the reference thermodynamics functions needs to be done.

Definition at line 1017 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::_updateThermo(), and IdealSolidSolnPhase::m_s0_R.

Referenced by IdealSolidSolnPhase::entropy_mole(), IdealSolidSolnPhase::getEntropy_R(), and IdealSolidSolnPhase::getPartialMolarEntropies().

doublereal entropyElement298 ( int m ) const [inherited]

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

Parameters:

m

Element index

Definition at line 100 of file Constituents.cpp.

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

Referenced by PDSS_HKFT::LookupGe().

int eosType ( ) const [virtual]

Equation of state flag.

Returns a value depending upon the value of m_formGC, which is defined at instantiation.

Returns the value cIdealGas, defined in mix_defs.h.

Reimplemented from ThermoPhase.

Definition at line 125 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::m_formGC.

Referenced by IdealSolidSolnPhase::getUnitsStandardConc().

const array_fp & expGibbs_RT_ref ( ) const

Returns a reference to the vector of nondimensional enthalpies of the reference state at the current temperature.

Real reason for its existence is that it also checks to see if a recalculation of the reference thermodynamics functions needs to be done.

Definition at line 1003 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::_updateThermo(), IdealSolidSolnPhase::m_expg0_RT, IdealSolidSolnPhase::m_g0_RT, and Phase::m_kk.

void freezeElements ( ) [inherited]

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

Definition at line 176 of file Constituents.cpp.

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

void freezeSpecies ( ) [virtual, inherited]

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

Reimplemented from Constituents.

Definition at line 348 of file Phase.cpp.

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

void getActivities ( doublereal * a ) const [virtual, inherited]

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 DebyeHuckel, HMWSoln, IdealMolalSoln, MolalityVPSSTP, and SingleSpeciesTP.

Definition at line 162 of file ThermoPhase.cpp.

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

Referenced by vcs_MultiPhaseEquil::reportCSV().

void getActivityCoefficients ( doublereal * ac ) const [virtual]

Get the array of species activity coefficients.

Parameters:

ac

output vector of activity coefficients. Length: m_kk

Reimplemented from ThermoPhase.

Definition at line 598 of file IdealSolidSolnPhase.cpp.

References Phase::m_kk.

void getActivityConcentrations ( doublereal * c ) const [virtual]

This method returns the array of generalized concentrations.

The generalized concentrations are used in the evaluation of the rates of progress for reactions involving species in this phase. The generalized concentration divided by the standard concentration is also equal to the activity of species.

For this implentation the activity is defined to be the mole fraction of the species. The generalized concentration is defined to be equal to the mole fraction divided by the partial molar volume. The generalized concentrations for species in this phase therefore have units of kmol m^-3. Rate constants must reflect this fact.

On a general note, the following must be true. For an ideal solution, the generalized concentration must consist of the mole fraction multiplied by a constant. The constant may be fairly arbitrarily chosen, with differences adsorbed into the reaction rate expression. 1/V_N, 1/V_k, or 1 are equally good, as long as the standard concentration is adjusted accordingly. However, it must be a constant (and not the concentration, btw, which is a function of the mole fractions) in order for the ideal solution properties to hold at the same time having the standard concentration to be independent of the mole fractions.

In this implementation the form of the generalized concentrations depend upon the member attribute, m_formGC:

m_formGC	GeneralizedConc	StandardConc
0	X_k	1.0
1	X_k / V_k	1.0 / V_k
2	X_k / V_N	1.0 / V_N

HKM Note: We have absorbed the pressure dependence of the pures species state into the thermodynamics functions. Therefore the standard state on which the activities are based depend on both temperature and pressure. If we hadn't, it would have appeared in this function in a very awkwards exp[] format.

Parameters:

c

Pointer to array of doubles of length m_kk, which on exit will contain the generalized concentrations.

Reimplemented from ThermoPhase.

Definition at line 452 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::m_formGC, Phase::m_kk, IdealSolidSolnPhase::m_speciesMolarVolume, State::meanMolecularWeight(), and State::moleFractdivMMW().

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

Get a vector containing the atomic composition of species k.

Parameters:

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

Definition at line 480 of file Constituents.cpp.

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

void getChemPotentials ( doublereal * mu ) const [virtual]

Get the species chemical potentials.

Units: J/kmol.

This function returns a vector of chemical potentials of the species in solution.

$\mu_k = \mu^{ref}_k(T) + V_k * (p - p_o) + R T ln(X_k)$

or another way to phrase this is

$\mu_k = \mu^o_k(T,p) + R T ln(X_k)$

where $\mu^o_k(T,p) = \mu^{ref}_k(T) + V_k * (p - p_o)$

Parameters:

mu

Output vector of chemical potentials.

Reimplemented from ThermoPhase.

Definition at line 621 of file IdealSolidSolnPhase.cpp.

References Cantera::fmaxx(), Cantera::GasConstant, IdealSolidSolnPhase::gibbs_RT_ref(), Phase::m_kk, IdealSolidSolnPhase::m_Pcurrent, IdealSolidSolnPhase::m_Pref, IdealSolidSolnPhase::m_speciesMolarVolume, Phase::moleFraction(), Cantera::SmallNumber, and State::temperature().

void getChemPotentials_RT ( doublereal * mu ) const [virtual]

Get the array of non-dimensional species solution chemical potentials at the current T and P $\mu_k / \hat R T$ .

$\mu^0_k(T,P) = \mu^{ref}_k(T) + (P - P_{ref}) * V_k + RT ln(X_k)$

where $V_k$ is the molar volume of pure species k. $\mu^{ref}_k(T)$ is the chemical potential of pure species k at the reference pressure, $P_{ref}$ .

Parameters:

mu

Output vector of dimensionless chemical potentials. Length = m_kk.

Reimplemented from ThermoPhase.

Definition at line 651 of file IdealSolidSolnPhase.cpp.

References Cantera::fmaxx(), Cantera::GasConstant, IdealSolidSolnPhase::gibbs_RT_ref(), Phase::m_kk, IdealSolidSolnPhase::m_Pcurrent, IdealSolidSolnPhase::m_Pref, IdealSolidSolnPhase::m_speciesMolarVolume, Phase::moleFraction(), Cantera::SmallNumber, and State::temperature().

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

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

Parameters:

c

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

Definition at line 219 of file State.cpp.

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

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

void getCp_R ( doublereal * cpr ) const [virtual]

Get the nondimensional heat capacity at constant pressure function for the species standard states at the current T and P of the solution.

$Cp^0_k(T,P) = Cp^{ref}_k(T)$

where $V_k$ is the molar volume of pure species k. $Cp^{ref}_k(T)$ is the constant pressure heat capacity of species k at the reference pressure, $p_{ref}$ .

Parameters:

cpr

Vector of length m_kk, which on return cpr[k] will contain the nondimensional constant pressure heat capacity for species k.

Reimplemented from ThermoPhase.

Definition at line 883 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::cp_R_ref().

Referenced by IdealSolidSolnPhase::getPartialMolarCp().

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 the species.

Parameters:

cprt

Output vector containing reference nondimensional heat capacities. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 977 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::_updateThermo(), IdealSolidSolnPhase::m_cp0_R, and Phase::m_kk.

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

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

This function is a virtual method. For ideal mixtures (unity activity coefficients), this can return zero. Implementations should take the derivative of the logarithm of the activity coefficient with respect to the logarithm of the concentration-like variable (i.e. mole fraction, molality, etc.) that represents the standard state. This quantity is to be used in conjunction with derivatives of that concentration-like variable when the derivative of the chemical potential is taken.

units = dimensionless

Parameters:

dlnActCoeffdlnC

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

Reimplemented in VPStandardStateTP.

Definition at line 904 of file ThermoPhase.h.

References ThermoPhase::err().

void getElectrochemPotentials ( doublereal * mu ) const [inline, inherited]

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

Reimplemented in MolalityVPSSTP, and SingleSpeciesTP.

Definition at line 1210 of file ThermoPhase.h.

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

bool getElementPotentials ( doublereal * lambda ) const [inherited]

Returns the element potentials storred in the ThermoPhase object.

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

Parameters:

lambda

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

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

Definition at line 1015 of file ThermoPhase.cpp.

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

void getEnthalpy_RT ( doublereal * hrt ) const [virtual]

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

We assume an incompressible constant partial molar volume here:

$h^0_k(T,P) = h^{ref}_k(T) + (P - P_{ref}) * V_k$

where $V_k$ is the molar volume of pure species k. $h^{ref}_k(T)$ is the enthalpy of the pure species k at the reference pressure, $P_{ref}$ .

Parameters:

hrt

Vector of length m_kk, which on return hrt[k] will contain the nondimensional standard state enthalpy of species k.

Reimplemented from ThermoPhase.

Definition at line 821 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::enthalpy_RT_ref(), Cantera::GasConstant, Phase::m_kk, IdealSolidSolnPhase::m_Pcurrent, IdealSolidSolnPhase::m_Pref, IdealSolidSolnPhase::m_speciesMolarVolume, and State::temperature().

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 containing reference nondimensional enthalpies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 910 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::_updateThermo(), IdealSolidSolnPhase::m_h0_RT, and Phase::m_kk.

void getEntropy_R ( doublereal * sr ) const [virtual]

Get the nondimensional Entropies for the species standard states at the current T and P of the solution.

Note, this is equal to the reference state entropies due to the zero volume expansivity: i.e., (dS/dP)_T = (dV/dT)_P = 0.0

Parameters:

sr

Vector of length m_kk, which on return sr[k] will contain the nondimensional standard state entropy for species k.

Note, this is equal to the reference state entropies due to the zero volume expansivity: i.e., (dS/dp)_T = (dV/dT)_P = 0.0

Parameters:

sr

Vector of length m_kk, which on return sr[k] will contain the nondimensional standard state entropy of species k.

Reimplemented from ThermoPhase.

Definition at line 842 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::entropy_R_ref().

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 the species.

Parameters:

er

Output vector containing reference nondimensional entropies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 964 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::_updateThermo(), Phase::m_kk, and IdealSolidSolnPhase::m_s0_R.

void getGibbs_ref ( doublereal * g ) const [virtual]

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 reference Gibbs free energies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 936 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::_updateThermo(), Cantera::GasConstant, IdealSolidSolnPhase::m_g0_RT, Phase::m_kk, and State::temperature().

void getGibbs_RT ( doublereal * grt ) const [virtual]

Get the nondimensional gibbs function for the species standard states at the current T and P of the solution.

$\mu^0_k(T,P) = \mu^{ref}_k(T) + (P - P_{ref}) * V_k$

where $V_k$ is the molar volume of pure species k. $\mu^{ref}_k(T)$ is the chemical potential of pure species k at the reference pressure, $P_{ref}$ .

Parameters:

grt

Vector of length m_kk, which on return sr[k] will contain the nondimensional standard state gibbs function for species k.

Reimplemented from ThermoPhase.

Definition at line 795 of file IdealSolidSolnPhase.cpp.

References ThermoPhase::_RT(), DATA_PTR, IdealSolidSolnPhase::gibbs_RT_ref(), Phase::m_kk, IdealSolidSolnPhase::m_Pcurrent, IdealSolidSolnPhase::m_Pref, and IdealSolidSolnPhase::m_speciesMolarVolume.

void getGibbs_RT_ref ( doublereal * grt ) 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:

grt

Output vector containing reference nondimensional Gibbs free energies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 923 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::_updateThermo(), IdealSolidSolnPhase::m_g0_RT, and Phase::m_kk.

void getIntEnergy_RT ( doublereal * urt ) const [virtual]

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

Parameters:

urt

Output vector of standard state nondimensional internal energies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 859 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::enthalpy_RT_ref(), Cantera::GasConstant, Phase::m_kk, IdealSolidSolnPhase::m_Pref, IdealSolidSolnPhase::m_speciesMolarVolume, and State::temperature().

void getIntEnergy_RT_ref ( doublereal * urt ) const [virtual]

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 containing reference nondimensional internal energies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 950 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::enthalpy_RT_ref(), Cantera::GasConstant, Phase::m_kk, IdealSolidSolnPhase::m_Pref, IdealSolidSolnPhase::m_speciesMolarVolume, and State::temperature().

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

Get the species mass fractions.

Parameters:

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

Definition at line 235 of file State.cpp.

References State::m_y.

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

void getMolecularWeights ( doublereal * weights ) const [inherited]

Copy the vector of molecular weights into array weights.

Parameters:

weights

Output array of molecular weights (kg/kmol)

Definition at line 289 of file Phase.cpp.

References Phase::molecularWeights().

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

Copy the vector of molecular weights into array weights.

Parameters:

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

Deprecated:

Definition at line 281 of file Phase.cpp.

References Phase::molecularWeights().

void getMolecularWeights ( vector_fp & weights ) const [inherited]

Copy the vector of molecular weights into vector weights.

Parameters:

weights

Output vector of molecular weights (kg/kmol)

Definition at line 271 of file Phase.cpp.

References Phase::molecularWeights().

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

Get the species mole fraction vector.

Parameters:

x

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

Definition at line 231 of file State.cpp.

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

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

void getMoleFractionsByName ( compositionMap & x ) const [inherited]

Get the mole fractions by name.

Parameters:

x

Output composition map containing the species mole fractions.

Definition at line 306 of file Phase.cpp.

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

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

Get the equation of state parameters in a vector.

For internal use only.

The number and meaning of these depends on the subclass.

Parameters:

	n	number of parameters
	c	array of n coefficients

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

Definition at line 2020 of file ThermoPhase.h.

void getPartialMolarCp ( doublereal * cpbar ) const [virtual]

Returns an array of partial molar Heat Capacities at constant pressure of the species in the solution.

Units: J/kmol/K. For this phase, the partial molar heat capacities are equal to the standard state heat capacities.

Parameters:

cpbar

Output vector of partial heat capacities. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 726 of file IdealSolidSolnPhase.cpp.

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

void getPartialMolarEnthalpies ( doublereal * hbar ) const [virtual]

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

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

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

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

See also:: SpeciesThermo

Parameters:

hbar

Output vector containing partial molar enthalpies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 683 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::enthalpy_RT_ref(), Cantera::GasConstant, Cantera::scale(), and State::temperature().

void getPartialMolarEntropies ( doublereal * sbar ) const [virtual]

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

Units: J/kmol/K. For this phase, the partial molar entropies are equal to the pure species entropies plus the ideal solution contribution.

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

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

See also:: SpeciesThermo

Parameters:

sbar

Output vector containing partial molar entropies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 707 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::entropy_R_ref(), Cantera::fmaxx(), Cantera::GasConstant, Phase::m_kk, Phase::moleFraction(), and Cantera::SmallNumber.

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

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

Units: J/kmol.

Parameters:

ubar

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

Reimplemented in IdealGasPhase, IdealSolnGasVPSS, and SingleSpeciesTP.

Definition at line 1244 of file ThermoPhase.h.

References ThermoPhase::err().

void getPartialMolarVolumes ( doublereal * vbar ) const [virtual]

returns an array of partial molar volumes of the species in the solution.

Units: m^3 kmol-1.

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

Parameters:

vbar

Output vector of partial molar volumes. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 744 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::getStandardVolumes().

void getPureGibbs ( doublereal * gpure ) const [virtual]

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

We assume an incompressible constant partial molar volume here:

$\mu^0_k(T,P) = \mu^{ref}_k(T) + (P - P_{ref}) * V_k$

where $V_k$ is the molar volume of pure species k. $\mu^{ref}_k(T)$ is the chemical potential of pure species k at the reference pressure, $P_{ref}$ .

Parameters:

gpure

Output vector of Gibbs functions for species Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 769 of file IdealSolidSolnPhase.cpp.

References ThermoPhase::_RT(), DATA_PTR, IdealSolidSolnPhase::gibbs_RT_ref(), Phase::m_kk, IdealSolidSolnPhase::m_Pcurrent, IdealSolidSolnPhase::m_Pref, and IdealSolidSolnPhase::m_speciesMolarVolume.

Referenced by IdealSolidSolnPhase::getStandardChemPotentials().

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

Gets the reference composition.

The reference mole fraction is a safe mole fraction.

Parameters:

x

Mole fraction vector containing the reference composition.

Definition at line 911 of file ThermoPhase.cpp.

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

void getSpeciesMolarVolumes ( doublereal * smv ) const

Fill in a return vector containing the species molar volumes.

units - $ m^3 kmol^-1 $

Parameters:

smv

output vector containing species molar volumes. Length: m_kk.

Definition at line 1346 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::m_speciesMolarVolume.

virtual void getStandardChemPotentials ( doublereal * mu0 ) const [inline, virtual]

Get the standard state chemical potentials of the species.

This is the array of chemical potentials at unit activity $\mu^0_k(T,P)$ . We define these here as the chemical potentials of the pure species at the temperature and pressure of the solution. This function is used in the evaluation of the equilibrium constant Kc. Therefore, Kc will also depend on T and P. This is the norm for liquid and solid systems.

units = J / kmol

Parameters:

mu0

Output vector of standard state chemical potentials. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 663 of file IdealSolidSolnPhase.h.

References IdealSolidSolnPhase::getPureGibbs().

void getStandardVolumes ( doublereal * vol ) const [virtual]

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

units = m^3 / kmol

Parameters:

vol

Output vector of standard state volumes. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 894 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::m_speciesMolarVolume.

Referenced by IdealSolidSolnPhase::getPartialMolarVolumes().

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

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

units = m^3 / kmol

Parameters:

vol

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

Reimplemented in IdealGasPhase, VPStandardStateTP, and WaterSSTP.

Definition at line 1449 of file ThermoPhase.h.

References ThermoPhase::err().

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

Returns the units of the standard and general concentrations Note they have the same units, as their divisor is defined to be equal to the activity of the kth species in the solution, which is unitless.

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

Parameters:

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

For EOS types other than cIdealSolidSolnPhase0, the default kmol/m3 holds for standard concentration units. For cIdealSolidSolnPhase0 type, the standard concentrtion is unitless.

Reimplemented from ThermoPhase.

Definition at line 575 of file IdealSolidSolnPhase.cpp.

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

doublereal gibbs_mass ( ) const [inline, inherited]

Specific Gibbs function.

Units: J/kg.

Definition at line 1503 of file ThermoPhase.h.

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

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

doublereal gibbs_mole ( ) const [virtual]

Molar gibbs free energy of the solution.

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

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

The reference-state pure-species gibbs free energies $\hat g^0_k(T)$ are computed by the species thermodynamic property manager, while the standard state gibbs free energies $\hat g^0_k(T,P)$ are computed by the member function, gibbs_RT().

See also:: SpeciesThermo

Reimplemented from ThermoPhase.

Definition at line 221 of file IdealSolidSolnPhase.cpp.

References DATA_PTR, Cantera::GasConstant, IdealSolidSolnPhase::gibbs_RT_ref(), State::mean_X(), State::sum_xlogx(), and State::temperature().

const array_fp& gibbs_RT_ref ( ) const [inline]

Returns a reference to the vector of nondimensional enthalpies of the reference state at the current temperature.

Real reason for its existence is that it also checks to see if a recalculation of the reference thermodynamics functions needs to be done.

Definition at line 857 of file IdealSolidSolnPhase.h.

References IdealSolidSolnPhase::_updateThermo(), and IdealSolidSolnPhase::m_g0_RT.

Referenced by IdealSolidSolnPhase::getChemPotentials(), IdealSolidSolnPhase::getChemPotentials_RT(), IdealSolidSolnPhase::getGibbs_RT(), IdealSolidSolnPhase::getPureGibbs(), IdealSolidSolnPhase::gibbs_mole(), and IdealSolidSolnPhase::setToEquilState().

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

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

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

Parameters:

k

species index

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

Definition at line 816 of file ThermoPhase.h.

References ThermoPhase::err().

std::string id ( ) const [inherited]

Return the string id for the phase.

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

Definition at line 116 of file Phase.cpp.

References Phase::m_id.

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

int index ( ) const [inline, inherited]

For internal use only.

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

Reimplemented from Phase.

Definition at line 1985 of file ThermoPhase.h.

References ThermoPhase::m_index.

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

For internal use only.

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

Parameters:

mw

Vector of molecular weights of the species.

Definition at line 244 of file State.cpp.

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

Referenced by Phase::freezeSpecies().

void initLengths ( ) [private]

This internal function adjusts the lengths of arrays.

Definition at line 1264 of file IdealSolidSolnPhase.cpp.

Referenced by IdealSolidSolnPhase::initThermoXML().

void initThermo ( ) [virtual]

Initialization of an IdealSolidSolnPhase phase: Note this function is pretty much useless because it doesn't get the xml tree passed to it.

Suggest a change.

Reimplemented from ThermoPhase.

Definition at line 1030 of file IdealSolidSolnPhase.cpp.

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

For internal use only.

Initialization of a ThermoPhase object using an ctml file.

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

Parameters:

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

Definition at line 830 of file ThermoPhase.cpp.

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

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

For internal use only.

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.

Parameters:

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

Reimplemented from ThermoPhase.

Definition at line 1189 of file IdealSolidSolnPhase.cpp.

References XML_Node::attrib(), XML_Node::child(), XML_Node::findByAttr(), XML_Node::findByName(), Cantera::get_XML_NameID(), ctml::getFloat(), XML_Node::hasChild(), IdealSolidSolnPhase::initLengths(), Cantera::lowercase(), IdealSolidSolnPhase::m_formGC, Phase::m_kk, IdealSolidSolnPhase::m_speciesMolarVolume, XML_Node::root(), and Constituents::speciesNames().

doublereal intEnergy_mass ( ) const [inline, inherited]

Specific internal energy.

Units: J/kg.

Definition at line 1489 of file ThermoPhase.h.

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

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

doublereal intEnergy_mole ( ) const [virtual]

Molar internal energy of the solution.

Units: J/kmol. For an ideal, constant partial molar volume solution mixture with pure species phases which exhibit zero volume expansivity and zero isothermal compressibility:

$\hat u(T,X) = \hat h(T,P,X) - p \hat V = \sum_k X_k \hat h^0_k(T) - P_{ref} (\sum_k{X_k \hat V^0_k})$

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

See also:: SpeciesThermo

J/kmol. For an ideal, constant partial molar volume solution mixture with pure species phases which exhibit zero volume expansivity and zero isothermal compressibility:

$\hat u(T) = \hat h(T,P) - p \hat V = \sum_k X_k \hat h^0_k(T) - P_{ref} (\sum_k X_k \hat V^0_k)$

and is a function only of temperature. The reference-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 182 of file IdealSolidSolnPhase.cpp.

References DATA_PTR, IdealSolidSolnPhase::enthalpy_RT_ref(), Cantera::GasConstant, IdealSolidSolnPhase::m_Pref, State::mean_X(), State::molarDensity(), and State::temperature().

virtual doublereal isothermalCompressibility ( ) const [inline, virtual, inherited]

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 DebyeHuckel, HMWSoln, IdealGasPhase, IdealMolalSoln, IdealSolnGasVPSS, MetalSHEelectrons, MineralEQ3, PureFluidPhase, StoichSubstanceSSTP, and WaterSSTP.

Definition at line 955 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by SingleSpeciesTP::cv_mole().

doublereal logStandardConc ( int k ) const [virtual]

Returns the log of the standard concentration of the kth species.

Parameters:

k

Species number: this is a require parameter, a change from the ThermoPhase base class, where it was an optional parameter.

Reimplemented from ThermoPhase.

Definition at line 528 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::_updateThermo(), IdealSolidSolnPhase::m_formGC, Phase::m_kk, and IdealSolidSolnPhase::m_speciesMolarVolume.

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

Return the mass fraction of a single species.

Parameters:

name

String name of the species

Returns:: Mass Fraction of the species

Definition at line 328 of file Phase.cpp.

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

doublereal massFraction ( int k ) const [inherited]

Return the mass fraction of a single species.

Parameters:

k

String name of the species

Returns:: Mass Fraction of the species

Reimplemented from State.

Definition at line 324 of file Phase.cpp.

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

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

The pointer returned is readonly

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

Definition at line 242 of file State.h.

References State::m_y.

Referenced by Phase::massFraction().

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

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

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

Parameters:

k

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

Definition at line 845 of file ThermoPhase.h.

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

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

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

Evaluate the mole-fraction-weighted mean of Q:

$\sum_k X_k Q_k.$

Array Q should contain pure-species molar property values.

Parameters:

Q

input vector of length m_kk that is to be averaged.

Returns:: mole-freaction-weighted mean of Q

Definition at line 223 of file State.cpp.

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

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

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

Evaluate the mass-fraction-weighted mean of Q:

$\sum_k Y_k Q_k$

.

Parameters:

Q

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

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

Definition at line 227 of file State.cpp.

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

doublereal meanMolecularWeight ( ) const [inline, inherited]

The mean molecular weight.

Units: (kg/kmol)

Definition at line 282 of file State.h.

References State::m_mmw.

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

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

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

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

Parameters:

k

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

Definition at line 776 of file ThermoPhase.h.

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

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

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

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

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

Parameters:

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

Definition at line 828 of file ThermoPhase.h.

References ThermoPhase::err().

doublereal molarDensity ( ) const [inherited]

Molar density (kmol/m^3).

Definition at line 192 of file State.cpp.

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

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

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

Return the Molar mass of species k.

Preferred name for molecular weight.

Parameters:

k

index for species

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

Definition at line 240 of file Constituents.h.

References Constituents::molecularWeight().

doublereal molecularWeight ( int k ) const [inherited]

Molecular weight of species k.

Parameters:

k index of species k

Returns:: Returns the molecular weight of species k.

Definition at line 240 of file Constituents.cpp.

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

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

const array_fp & molecularWeights ( ) const [inherited]

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

Reimplemented from Constituents.

Definition at line 298 of file Phase.cpp.

Referenced by Phase::getMolecularWeights().

const doublereal * moleFractdivMMW ( ) const [inherited]

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

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

Definition at line 215 of file State.cpp.

References State::m_ym.

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

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

Return the mole fraction of a single species.

Parameters:

name

String name of the species

Returns:: Mole fraction of the species

Definition at line 318 of file Phase.cpp.

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

doublereal moleFraction ( int k ) const [inherited]

Return the mole fraction of a single species.

Parameters:

k

String name of the species

Returns:: Mole fraction of the species

Reimplemented from State.

Definition at line 314 of file Phase.cpp.

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

std::string name ( ) const [inherited]

Return the name of the phase.

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

Definition at line 124 of file Phase.cpp.

References Phase::m_name.

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

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

Number of atoms of element m in species k.

Parameters:

	k	species index
	m	element index

Definition at line 463 of file Constituents.cpp.

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

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

int nDim ( ) const [inline, inherited]

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

Definition at line 475 of file Phase.h.

References Phase::m_ndim.

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

int nElements ( ) const [inherited]

Number of elements.

Definition at line 88 of file Constituents.cpp.

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

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

int nSpecies ( ) const [inline, inherited]

Returns the number of species in the phase.

Definition at line 222 of file Constituents.h.

References Constituents::m_kk.

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

IdealSolidSolnPhase & operator= ( const IdealSolidSolnPhase & b )

Assignment operator

Definition at line 86 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::m_cp0_R, IdealSolidSolnPhase::m_expg0_RT, IdealSolidSolnPhase::m_formGC, IdealSolidSolnPhase::m_g0_RT, IdealSolidSolnPhase::m_h0_RT, IdealSolidSolnPhase::m_mm, IdealSolidSolnPhase::m_Pcurrent, IdealSolidSolnPhase::m_pe, IdealSolidSolnPhase::m_pp, IdealSolidSolnPhase::m_Pref, IdealSolidSolnPhase::m_s0_R, IdealSolidSolnPhase::m_speciesMolarVolume, IdealSolidSolnPhase::m_tlast, IdealSolidSolnPhase::m_tmax, and IdealSolidSolnPhase::m_tmin.

virtual doublereal pressure ( ) const [inline, virtual]

Pressure.

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

Reimplemented from ThermoPhase.

Definition at line 280 of file IdealSolidSolnPhase.h.

References IdealSolidSolnPhase::m_Pcurrent.

Referenced by IdealSolidSolnPhase::enthalpy_mole().

bool ready ( ) const [virtual, inherited]

True if both elements and species have been frozen.

Reimplemented from Constituents.

Definition at line 363 of file Phase.cpp.

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

doublereal referenceConcentration ( int k ) const [virtual]

The reference (ie standard) concentration $ C^0_k $ used to normalize the generalized concentration.

In many cases, this quantity will be the same for all species in a phase. However, for this case, we will return a distinct concentration for each species. (clone of the standard concentration -> suggest changing the name). This is the inverse of the species molar volume.

Parameters:

k

Species index.

Definition at line 505 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::m_formGC, Phase::m_kk, and IdealSolidSolnPhase::m_speciesMolarVolume.

doublereal refPressure ( ) const [inline, inherited]

Returns the reference pressure in Pa.

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

Definition at line 759 of file ThermoPhase.h.

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

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

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

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, and PureFluidPhase.

Definition at line 1029 of file ThermoPhase.cpp.

References ThermoPhase::cp_mass(), ThermoPhase::cp_mole(), ThermoPhase::cv_mass(), ThermoPhase::cv_mole(), State::density(), ThermoPhase::electricPotential(), ThermoPhase::enthalpy_mass(), ThermoPhase::enthalpy_mole(), ThermoPhase::entropy_mass(), ThermoPhase::entropy_mole(), Cantera::GasConstant, ThermoPhase::getChemPotentials(), State::getMassFractions(), State::getMoleFractions(), ThermoPhase::gibbs_mass(), ThermoPhase::gibbs_mole(), ThermoPhase::intEnergy_mass(), ThermoPhase::intEnergy_mole(), State::meanMolecularWeight(), Phase::name(), Constituents::nSpecies(), ThermoPhase::pressure(), Cantera::SmallNumber, Constituents::speciesName(), and State::temperature().

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

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

Parameters:

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

Definition at line 154 of file Phase.cpp.

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

void restoreState ( const vector_fp & state ) [inherited]

Restore a state saved on a previous call to saveState.

Parameters:

state

State vector containing the previously saved state.

Definition at line 150 of file Phase.cpp.

virtual doublereal satPressure ( doublereal t ) const [inline, virtual, inherited]

Return the saturation pressure given the temperature.

Parameters:

t

Temperature (Kelvin)

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

Definition at line 1817 of file ThermoPhase.h.

References ThermoPhase::err().

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

Return the saturation temperature given the pressure.

Parameters:

p

Pressure (Pa)

Reimplemented in DebyeHuckel, HMWSoln, PureFluidPhase, and SingleSpeciesTP.

Definition at line 1809 of file ThermoPhase.h.

References ThermoPhase::err().

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

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

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

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

For internal use only.

Parameters:

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

Definition at line 941 of file ThermoPhase.cpp.

References ThermoPhase::m_speciesData.

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

Write to array 'state' the current internal state.

Parameters:

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

Definition at line 144 of file Phase.cpp.

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

void saveState ( vector_fp & state ) const [inherited]

Save the current internal state of the phase.

Write to vector 'state' the current internal state.

Parameters:

state

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

Definition at line 140 of file Phase.cpp.

References Constituents::nSpecies().

void setConcentrations ( const doublereal *const c ) [virtual]

Set the concentration,.

Parameters:

c

Input vector of concentrations. Length: m_kk.

Reimplemented from State.

Definition at line 394 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::calcDensity().

void setDensity ( const doublereal rho ) [virtual]

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

This function will now throw an error condition

For internal use only.

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

This function will now throw an error condition.

NOTE: This is a virtual function that overwrites the State.h class

Parameters:

rho

Input density

This function will now throw an error condition

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

This function will now throw an error condition.

NOTE: This is a virtual function that overwrites the State.h class

Reimplemented from State.

Definition at line 302 of file IdealSolidSolnPhase.cpp.

References State::density().

Referenced by IdealSolidSolnPhase::calcDensity().

void setElectricPotential ( doublereal v ) [inline, inherited]

Set the electric potential of this phase (V).

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

Each phase may have its own electric potential.

Parameters:

v

Input value of the electric potential in Volts

Reimplemented in IdealMolalSoln.

Definition at line 995 of file ThermoPhase.h.

References ThermoPhase::m_phi.

void setElementPotentials ( const vector_fp & lambda ) [inherited]

Stores the element potentials in the ThermoPhase object.

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

Parameters:

lambda

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

Definition at line 993 of file ThermoPhase.cpp.

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

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

Set the string id for the phase.

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

Parameters:

id

String id of the phase

Definition at line 120 of file Phase.cpp.

References Phase::m_id.

void setIndex ( int m ) [inline, inherited]

For internal use only.

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

Parameters:

m

Input the index number.

Reimplemented from Phase.

Definition at line 1998 of file ThermoPhase.h.

References ThermoPhase::m_index.

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

Set the mass fractions, and normalize them to one.

Parameters:

y

Input vector of mass fractions. Length: m_kk.

Reimplemented from State.

Definition at line 374 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::calcDensity().

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

Set the mass fractions, but don't normalize them to one.

Parameters:

y

Input vector of mass fractions. Length: m_kk.

Reimplemented from State.

Definition at line 384 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::calcDensity().

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

Set the species mass fractions by name.

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

Parameters:

x

String containing a composition map

Definition at line 204 of file Phase.cpp.

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

void setMassFractionsByName ( compositionMap & yMap ) [inherited]

Set the species mass fractions by name.

Parameters:

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

Definition at line 193 of file Phase.cpp.

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

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

void setMolarDensity ( const doublereal rho ) [virtual]

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

This function will now throw an error condition.

NOTE: This is virtual function that overwrites the State.h class

Parameters:

rho

Input Density

Reimplemented from State.

Definition at line 344 of file IdealSolidSolnPhase.cpp.

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

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

Parameters:

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

Definition at line 385 of file State.h.

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

Referenced by WaterSSTP::initThermoXML().

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

Set the mole fractions.

Parameters:

x

Input vector of mole fractions. Length: m_kk.

Reimplemented from State.

Definition at line 354 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::calcDensity().

Referenced by IdealSolidSolnPhase::setMoleFractions_NoNorm().

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

Set the mole fractions, but don't normalize them to one.

setMoleFractions_NoNorm() (virtual from State)

Parameters:

x

Input vector of mole fractions. Length: m_kk.

Sets the mole fractions and adjusts the internal density.

Reimplemented from State.

Definition at line 364 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::calcDensity(), and IdealSolidSolnPhase::setMoleFractions().

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

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

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

Parameters:

x

string x in the form of a composition map

Definition at line 177 of file Phase.cpp.

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

void setMoleFractionsByName ( compositionMap & xMap ) [inherited]

Set the species mole fractions by name.

Parameters:

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

Definition at line 166 of file Phase.cpp.

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

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

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

Sets the string name for the phase.

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

Parameters:

nm

String name of the phase

Definition at line 128 of file Phase.cpp.

References Phase::m_name.

void setNDim ( int ndim ) [inline, inherited]

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

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

Parameters:

ndim

Input number of dimensions.

Definition at line 484 of file Phase.h.

References Phase::m_ndim.

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

virtual void setParameters	(	int	n,
		doublereal *const	c
	)			`[inline, virtual, inherited]`

Set the equation of state parameters.

For internal use only.

The number and meaning of these depends on the subclass.

Parameters:

	n	number of parameters
	c	array of n coefficients

Reimplemented in ConstDensityThermo, DebyeHuckel, HMWSoln, IdealMolalSoln, LatticePhase, MetalSHEelectrons, MineralEQ3, SingleSpeciesTP, StoichSubstanceSSTP, electrodeElectron, and SurfPhase.

Definition at line 2009 of file ThermoPhase.h.

virtual void setParametersFromXML ( const XML_Node & eosdata ) [inline, virtual, inherited]

Set equation of state parameter values from XML entries.

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

Parameters:

eosdata

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

Reimplemented in ConstDensityThermo, DebyeHuckel, EdgePhase, HMWSoln, IdealMolalSoln, IdealSolnGasVPSS, LatticePhase, MetalSHEelectrons, MineralEQ3, PureFluidPhase, SingleSpeciesTP, StoichSubstanceSSTP, electrodeElectron, SurfPhase, VPStandardStateTP, and WaterSSTP.

Definition at line 2036 of file ThermoPhase.h.

void setPressure ( doublereal p ) [virtual]

Set the pressure at constant temperature.

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

Parameters:

p

Input Pressure (Pa)

Reimplemented from ThermoPhase.

Definition at line 329 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::calcDensity(), and IdealSolidSolnPhase::m_Pcurrent.

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

Sets the reference composition.

Parameters:

x

Mole fraction vector to set the reference composition to. If this is zero, then the reference mole fraction is set to the current mole fraction vector.

Definition at line 891 of file ThermoPhase.cpp.

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

Referenced by ThermoPhase::initThermoXML().

void setSpeciesThermo ( SpeciesThermo * spthermo ) [inline, inherited]

Install a species thermodynamic property manager.

The species thermodynamic property manager computes properties of the pure species for use in constructing solution properties. It is meant for internal use, and some classes derived from ThermoPhase may not use any species thermodynamic property manager. This method is called by function importPhase() in importCTML.cpp.

Parameters:

spthermo

input pointer to the species thermodynamic property manager.

For internal use only.

Definition at line 1887 of file ThermoPhase.h.

References ThermoPhase::m_spthermo.

Referenced by VPSSMgrFactory::newVPSSMgr().

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

Set the internally storred specific enthalpy (J/kg) and pressure (Pa) of the phase.

Parameters:

	h	Specific enthalpy (J/kg)
	p	Pressure (Pa)
	tol	Optional parameter setting the tolerance of the calculation. Defaults to 1.0E-4

Reimplemented in PureFluidPhase, and SingleSpeciesTP.

Definition at line 238 of file ThermoPhase.cpp.

References ThermoPhase::setState_HPorUV().

virtual void setState_Psat	(	doublereal	p,
		doublereal	x
	)			`[inline, virtual, inherited]`

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

Parameters:

	p	Pressure (Pa)
	x	Fraction of vapor

Reimplemented in DebyeHuckel, HMWSoln, PureFluidPhase, and SingleSpeciesTP.

Definition at line 1840 of file ThermoPhase.h.

References ThermoPhase::err().

void setState_PX	(	doublereal	p,
		doublereal *	x
	)			`[inherited]`

Set the pressure (Pa) and mole fractions.

Note, the mole fractions are set first before the pressure is set. Setting the pressure may involve the solution of a nonlinear equation.

Parameters:

	p	Pressure (Pa)
	x	Vector of mole fractions. Length is equal to m_kk.

Reimplemented in SingleSpeciesTP.

Definition at line 230 of file ThermoPhase.cpp.

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

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

void setState_PY	(	doublereal	p,
		doublereal *	y
	)			`[inherited]`

Set the internally storred pressure (Pa) and mass fractions.

Note, the temperature is held constant during this operation. Note, the mass fractions are set first before the pressure is set. Setting the pressure may involve the solution of a nonlinear equation.

Parameters:

	p	Pressure (Pa)
	y	Vector of mass fractions. Length is equal to m_kk.

Reimplemented in SingleSpeciesTP.

Definition at line 234 of file ThermoPhase.cpp.

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

void setState_RX	(	doublereal	rho,
		doublereal *	x
	)			`[inherited]`

Set the density (kg/m^3) and mole fractions.

Parameters:

	rho	Density (kg/m^3)
	x	vector of species mole fractions. Length is equal to m_kk

Definition at line 259 of file Phase.cpp.

References State::setDensity(), and State::setMoleFractions().

void setState_RY	(	doublereal	rho,
		doublereal *	y
	)			`[inherited]`

Set the density (kg/m^3) and mass fractions.

Parameters:

	rho	Density (kg/m^3)
	y	vector of species mass fractions. Length is equal to m_kk

Definition at line 264 of file Phase.cpp.

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

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

Set the specific entropy (J/kg/K) and pressure (Pa).

This function fixes the internal state of the phase so that the specific entropy and the pressure have the value of the input parameters.

Parameters:

	s	specific entropy (J/kg/K)
	p	specific pressure (Pa).
	tol	Optional parameter setting the tolerance of the calculation. Defaults to 1.0E-4

Reimplemented in PureFluidPhase, and SingleSpeciesTP.

Definition at line 512 of file ThermoPhase.cpp.

References ThermoPhase::setState_SPorSV().

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

Set the specific entropy (J/kg/K) and specific volume (m^3/kg).

This function fixes the internal state of the phase so that the specific entropy and specific volume have the value of the input parameters.

Parameters:

	s	specific entropy (J/kg/K)
	v	specific volume (m^3/kg).
	tol	Optional parameter setting the tolerance of the calculation. Defaults to 1.0E-4

Reimplemented in PureFluidPhase, and SingleSpeciesTP.

Definition at line 517 of file ThermoPhase.cpp.

References ThermoPhase::setState_SPorSV().

void setState_TNX	(	doublereal	t,
		doublereal	n,
		const doublereal *	x
	)			`[inherited]`

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

Note, the mole fractions are always set first, before the molar density

Parameters:

	t	Temperature in kelvin
	n	molar density (kmol/m^3)
	x	vector of species mole fractions. Length is equal to m_kk

Definition at line 220 of file Phase.cpp.

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

void setState_TP	(	doublereal	t,
		doublereal	p
	)			`[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)

Reimplemented in DebyeHuckel, HMWSoln, IdealMolalSoln, and VPStandardStateTP.

Definition at line 226 of file ThermoPhase.cpp.

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

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

void setState_TPX	(	doublereal	t,
		doublereal	p,
		const std::string &	x
	)			`[inherited]`

Set the temperature (K), pressure (Pa), and mole fractions.

Note, the mole fractions are set first before the pressure is set. Setting the pressure may involve the solution of a nonlinear equation.

Parameters:

	t	Temperature (K)
	p	Pressure (Pa)
	x	String containing a composition map of the mole fractions. Species not in the composition map are assumed to have zero mole fraction

Reimplemented in SingleSpeciesTP.

Definition at line 186 of file ThermoPhase.cpp.

References Constituents::nSpecies(), Cantera::parseCompString(), Phase::setMoleFractionsByName(), ThermoPhase::setPressure(), State::setTemperature(), and Constituents::speciesName().

void setState_TPX	(	doublereal	t,
		doublereal	p,
		compositionMap &	x
	)			`[inherited]`

Set the temperature (K), pressure (Pa), and mole fractions.

Note, the mole fractions are set first before the pressure is set. Setting the pressure may involve the solution of a nonlinear equation.

Parameters:

	t	Temperature (K)
	p	Pressure (Pa)
	x	Composition map of mole fractions. Species not in the composition map are assumed to have zero mole fraction

Reimplemented in SingleSpeciesTP.

Definition at line 181 of file ThermoPhase.cpp.

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

void setState_TPX	(	doublereal	t,
		doublereal	p,
		const doublereal *	x
	)			`[inherited]`

Set the temperature (K), pressure (Pa), and mole fractions.

Note, the mole fractions are set first before the pressure is set. Setting the pressure may involve the solution of a nonlinear equation.

Parameters:

	t	Temperature (K)
	p	Pressure (Pa)
	x	Vector of mole fractions. Length is equal to m_kk.

Reimplemented in SingleSpeciesTP.

Definition at line 176 of file ThermoPhase.cpp.

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

Referenced by MultiPhase::setMoles(), and MultiPhase::setPhaseMoleFractions().

void setState_TPY	(	doublereal	t,
		doublereal	p,
		const std::string &	y
	)			`[inherited]`

Set the internally storred temperature (K), pressure (Pa), and mass fractions of the phase.

Note, the mass fractions are set first before the pressure is set. Setting the pressure may involve the solution of a nonlinear equation.

Parameters:

	t	Temperature (K)
	p	Pressure (Pa)
	y	String containing a composition map of the mass fractions. Species not in the composition map are assumed to have zero mass fraction

Reimplemented in SingleSpeciesTP.

Definition at line 211 of file ThermoPhase.cpp.

References Constituents::nSpecies(), Cantera::parseCompString(), Phase::setMassFractionsByName(), ThermoPhase::setPressure(), State::setTemperature(), and Constituents::speciesName().

void setState_TPY	(	doublereal	t,
		doublereal	p,
		compositionMap &	y
	)			`[inherited]`

Set the internally storred temperature (K), pressure (Pa), and mass fractions of the phase.

Note, the mass fractions are set first before the pressure is set. Setting the pressure may involve the solution of a nonlinear equation.

Parameters:

	t	Temperature (K)
	p	Pressure (Pa)
	y	Composition map of mass fractions. Species not in the composition map are assumed to have zero mass fraction

Reimplemented in SingleSpeciesTP.

Definition at line 206 of file ThermoPhase.cpp.

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

void setState_TPY	(	doublereal	t,
		doublereal	p,
		const doublereal *	y
	)			`[inherited]`

Set the internally storred temperature (K), pressure (Pa), and mass fractions of the phase.

Note, the mass fractions are set first before the pressure is set. Setting the pressure may involve the solution of a nonlinear equation.

Parameters:

	t	Temperature (K)
	p	Pressure (Pa)
	y	Vector of mass fractions. Length is equal to m_kk.

Reimplemented in SingleSpeciesTP.

Definition at line 201 of file ThermoPhase.cpp.

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

void setState_TR	(	doublereal	t,
		doublereal	rho
	)			`[inherited]`

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

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

Parameters:

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

Definition at line 244 of file Phase.cpp.

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

void setState_TRX	(	doublereal	t,
		doublereal	dens,
		compositionMap &	x
	)			`[inherited]`

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

Set the temperature (K), density (kg/m^3), and mole fractions.

Note, the mole fractions are always set first, before the density

Parameters:

	t	Temperature in kelvin
	dens	Density (kg/m^3)
	x	Composition Map containing the mole fractions. Species not included in the map are assumed to have a zero mole fraction.

Definition at line 226 of file Phase.cpp.

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

void setState_TRX	(	doublereal	t,
		doublereal	dens,
		const doublereal *	x
	)			`[inherited]`

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

Set the temperature (K), density (kg/m^3), and mole fractions.

Note, the mole fractions are always set first, before the density

Parameters:

	t	Temperature in kelvin
	dens	Density (kg/m^3)
	x	vector of species mole fractions. Length is equal to m_kk

Definition at line 215 of file Phase.cpp.

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

void setState_TRY	(	doublereal	t,
		doublereal	dens,
		compositionMap &	y
	)			`[inherited]`

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

Set the temperature (K), density (kg/m^3), and mass fractions.

Note, the mass fractions are always set first, before the density

Parameters:

	t	Temperature in kelvin
	dens	Density (kg/m^3)
	y	Composition Map containing the mass fractions. Species not included in the map are assumed to have a zero mass fraction.

Definition at line 238 of file Phase.cpp.

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

void setState_TRY	(	doublereal	t,
		doublereal	dens,
		const doublereal *	y
	)			`[inherited]`

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

Set the temperature (K), density (kg/m^3), and mass fractions.

Note, the mass fractions are always set first, before the density

Parameters:

	t	Temperature in kelvin
	dens	Density (kg/m^3)
	y	vector of species mass fractions. Length is equal to m_kk

Definition at line 232 of file Phase.cpp.

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

virtual void setState_Tsat	(	doublereal	t,
		doublereal	x
	)			`[inline, virtual, inherited]`

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

Parameters:

	t	Temperature (kelvin)
	x	Fraction of vapor

Reimplemented in DebyeHuckel, HMWSoln, PureFluidPhase, and SingleSpeciesTP.

Definition at line 1831 of file ThermoPhase.h.

References ThermoPhase::err().

void setState_TX	(	doublereal	t,
		doublereal *	x
	)			`[inherited]`

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

Set the temperature (K) and mole fractions.

Parameters:

	t	Temperature in kelvin
	x	vector of species mole fractions. Length is equal to m_kk

Definition at line 249 of file Phase.cpp.

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

void setState_TY	(	doublereal	t,
		doublereal *	y
	)			`[inherited]`

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

Set the temperature (K) and mass fractions.

Parameters:

	t	Temperature in kelvin
	y	vector of species mass fractions. Length is equal to m_kk

Definition at line 254 of file Phase.cpp.

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

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

Set the specific internal energy (J/kg) and specific volume (m^3/kg).

This function fixes the internal state of the phase so that the specific internal energy and specific volume have the value of the input parameters.

Parameters:

	u	specific internal energy (J/kg)
	v	specific volume (m^3/kg).
	tol	Optional parameter setting the tolerance of the calculation. Defaults to 1.0E-4

Reimplemented in PureFluidPhase, and SingleSpeciesTP.

Definition at line 243 of file ThermoPhase.cpp.

References ThermoPhase::setState_HPorUV().

void setStateFromXML ( const XML_Node & state ) [virtual, inherited]

Set the initial state of the phase to the conditions specified in the state XML element.

This method sets the temperature, pressure, and mole fraction vector to a set default value.

Parameters:

state

AN XML_Node object corresponding to the "state" entry for this phase in the input file.

Reimplemented in MolalityVPSSTP, and SurfPhase.

Definition at line 961 of file ThermoPhase.cpp.

References ctml::getChildValue(), ctml::getFloat(), XML_Node::hasChild(), State::setDensity(), Phase::setMassFractionsByName(), Phase::setMoleFractionsByName(), ThermoPhase::setPressure(), and State::setTemperature().

Referenced by ThermoPhase::initThermoXML().

virtual void setTemperature ( const doublereal temp ) [inline, virtual, inherited]

Set the temperature (K).

This function sets the internally storred temperature of the phase.

Parameters:

temp

Temperature in kelvin

Reimplemented in DebyeHuckel, HMWSoln, VPStandardStateTP, and WaterSSTP.

Definition at line 343 of file State.h.

References State::m_temp.

Referenced by Phase::restoreState(), ThermoPhase::setState_HPorUV(), ThermoPhase::setState_SPorSV(), SingleSpeciesTP::setState_SV(), Phase::setState_TNX(), ThermoPhase::setState_TP(), ThermoPhase::setState_TPX(), SingleSpeciesTP::setState_TPX(), ThermoPhase::setState_TPY(), SingleSpeciesTP::setState_TPY(), Phase::setState_TR(), Phase::setState_TRX(), Phase::setState_TRY(), Phase::setState_TX(), Phase::setState_TY(), SingleSpeciesTP::setState_UV(), ThermoPhase::setStateFromXML(), and SurfPhase::setStateFromXML().

void setToEquilState ( const doublereal * lambda_RT ) [virtual]

Set mixture to an equilibrium state consistent with specified element potentials and the temperature.

Parameters:

lambda_RT

vector of non-dimensional element potentials $\lambda_m/RT$ .

Reimplemented from ThermoPhase.

Definition at line 1305 of file IdealSolidSolnPhase.cpp.

References DATA_PTR, IdealSolidSolnPhase::gibbs_RT_ref(), Phase::m_kk, IdealSolidSolnPhase::m_mm, IdealSolidSolnPhase::m_pp, IdealSolidSolnPhase::m_Pref, Constituents::nAtoms(), and ThermoPhase::setState_PX().

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

This routine returns the size of species k.

Parameters:

k

index of the species

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

Definition at line 309 of file Constituents.h.

References Constituents::m_speciesSize.

Referenced by IdealSolidSolnPhase::constructPhaseXML(), IdealMolalSoln::constructPhaseXML(), HMWSoln::constructPhaseXML(), DebyeHuckel::constructPhaseXML(), SurfPhase::getCoverages(), SurfPhase::initThermo(), IdealMolalSoln::initThermoXML(), SurfPhase::setCoverages(), SurfPhase::setCoveragesNoNorm(), and SurfPhase::standardConcentration().

const std::vector< const XML_Node * > & speciesData ( ) const [inherited]

Return a pointer to the vector of XML nodes containing the species data for this phase.

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

Definition at line 950 of file ThermoPhase.cpp.

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

Referenced by MineralEQ3::initThermoXML(), HMWSoln::initThermoXML(), and DebyeHuckel::initThermoXML().

bool speciesFrozen ( ) [inline, inherited]

True if freezeSpecies has been called.

Definition at line 318 of file Constituents.h.

References Constituents::m_speciesFrozen.

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

Index of species named 'name'.

The first species added will have index 0, and the last one index nSpecies() - 1.

Parameters:

name

String name of the species

Returns:: Returns the index of the species.

Definition at line 414 of file Constituents.cpp.

References Constituents::m_speciesNames.

Referenced by HMWSoln::HMWSoln(), HMWSoln::initThermoXML(), DebyeHuckel::initThermoXML(), Kinetics::kineticsSpeciesIndex(), Phase::massFraction(), Phase::moleFraction(), HMWSoln::readXMLBinarySalt(), HMWSoln::readXMLLambdaNeutral(), HMWSoln::readXMLMunnnNeutral(), HMWSoln::readXMLPsiCommonAnion(), HMWSoln::readXMLPsiCommonCation(), HMWSoln::readXMLThetaAnion(), HMWSoln::readXMLThetaCation(), HMWSoln::readXMLZetaCation(), MolalityVPSSTP::report(), and Kinetics::speciesPhase().

double speciesMolarVolume ( int k ) const

Report the molar volume of species k.

units - $ m^3 kmol^-1 $

Parameters:

k

species index

Definition at line 1333 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::m_speciesMolarVolume.

string speciesName ( int k ) const [inherited]

Name of the species with index k.

Parameters:

k

index of the species

Definition at line 434 of file Constituents.cpp.

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

Referenced by MolalityVPSSTP::findCLMIndex(), Phase::getMoleFractionsByName(), MultiPhase::init(), IdealMolalSoln::initThermoXML(), HMWSoln::initThermoXML(), DebyeHuckel::initThermoXML(), Kinetics::kineticsSpeciesName(), HMWSoln::readXMLBinarySalt(), ThermoPhase::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), vcs_MultiPhaseEquil::reportCSV(), HMWSoln::s_updatePitzer_d2lnMolalityActCoeff_dT2(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dP(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dT(), HMWSoln::s_updatePitzer_lnMolalityActCoeff(), SurfPhase::setCoveragesByName(), Phase::setMassFractionsByName(), MolalityVPSSTP::setMolalitiesByName(), Phase::setMoleFractionsByName(), ThermoPhase::setState_TPX(), and ThermoPhase::setState_TPY().

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

Return a const referernce to the vector of species names.

Definition at line 447 of file Constituents.cpp.

References Constituents::m_speciesNames.

Referenced by PDSS_SSVol::constructPDSSFile(), PDSS_HKFT::constructPDSSFile(), PDSS_ConstVol::constructPDSSFile(), VPSSMgr_Water_HKFT::initThermoXML(), VPSSMgr_Water_ConstVol::initThermoXML(), VPSSMgr_ConstVol::initThermoXML(), IdealSolidSolnPhase::initThermoXML(), IdealMolalSoln::initThermoXML(), HMWSoln::initThermoXML(), and DebyeHuckel::initThermoXML().

SpeciesThermo& speciesThermo ( ) [inline, inherited]

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

Todo:: This method will fail if no species thermo manager has been installed.

For internal use only.

Reimplemented in DebyeHuckel, HMWSoln, and IdealMolalSoln.

Definition at line 1899 of file ThermoPhase.h.

References ThermoPhase::m_spthermo.

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

doublereal standardConcentration ( int k ) const [virtual]

The standard concentration $ C^0_k $ used to normalize the generalized concentration.

In many cases, this quantity will be the same for all species in a phase. However, for this case, we will return a distinct concentration for each species. This is the inverse of the species molar volume. Units for the standard concentration are kmol m^-3.

Parameters:

k

Species number: this is a require parameter, a change from the ThermoPhase base class, where it was an optional parameter.

Reimplemented from ThermoPhase.

Definition at line 493 of file IdealSolidSolnPhase.cpp.

References IdealSolidSolnPhase::m_formGC, Phase::m_kk, and IdealSolidSolnPhase::m_speciesMolarVolume.

int standardStateConvention ( ) const [virtual, inherited]

This method returns the convention used in specification of the standard state, of which there are currently two, temperature based, and variable pressure based.

Currently, there are two standard state conventions:

Temperature-based activities cSS_CONVENTION_TEMPERATURE 0
- default

Variable Pressure and Temperature -based activities cSS_CONVENTION_VPSS 1

Reimplemented in VPStandardStateTP.

Definition at line 154 of file ThermoPhase.cpp.

References ThermoPhase::m_ssConvention.

void stateMFChangeCalc ( bool forceChange = false ) [inline, inherited]

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

Parameters:

forceChange

If this is true then the stateMFNumber always changes. This defaults to false.

Definition at line 31 of file State.cpp.

References State::m_stateNum.

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

int stateMFNumber ( ) const [inline, inherited]

Return the state number.

Return the State Mole Fraction Number.

Definition at line 445 of file State.h.

References State::m_stateNum.

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

Evaluate $\sum_k X_k \log Q_k$ .

Parameters:

Q

Vector of length m_kk to take the log average of

Returns:: Returns the indicated sum.

Definition at line 188 of file State.cpp.

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

doublereal sum_xlogx ( ) const [inherited]

Evaluate $\sum_k X_k \log X_k$ .

Returns:: returns the indicated sum. units are dimensionless.

Definition at line 184 of file State.cpp.

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

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

doublereal temperature ( ) const [inline, inherited]

Temperature (K).

Definition at line 309 of file State.h.

References State::m_temp.

virtual doublereal thermalExpansionCoeff ( ) const [inline, virtual, inherited]

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

Definition at line 966 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by SingleSpeciesTP::cv_mole().

virtual void updateDensity ( ) [inline, virtual, inherited]

Deprecated:

Definition at line 971 of file ThermoPhase.h.

References Cantera::deprecatedMethod().

virtual doublereal vaporFraction ( ) const [inline, virtual, inherited]

Return the fraction of vapor at the current conditions.

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

Definition at line 1822 of file ThermoPhase.h.

References ThermoPhase::err().

XML_Node & xml ( ) [inherited]

Returns a reference to the XML_Node storred for the phase.

The XML_Node for the phase contains all of the input data used to set up the model for the phase, during its initialization.

Definition at line 112 of file Phase.cpp.

References Phase::m_xml.

Referenced by WaterSSTP::constructPhaseFile(), IdealSolidSolnPhase::constructPhaseFile(), IdealMolalSoln::constructPhaseFile(), HMWSoln::constructPhaseFile(), DebyeHuckel::constructPhaseFile(), and ThermoPhase::initThermoFile().

Member Data Documentation

bool m_chargeNeutralityNecessary [protected, inherited]

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 2130 of file ThermoPhase.h.

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

array_fp m_cp0_R [mutable, protected]

Vector containing the species reference constant pressure heat capacities at T = m_tlast.

Definition at line 1080 of file IdealSolidSolnPhase.h.

Referenced by IdealSolidSolnPhase::_updateThermo(), IdealSolidSolnPhase::cp_R_ref(), IdealSolidSolnPhase::getCp_R_ref(), IdealSolidSolnPhase::initLengths(), and IdealSolidSolnPhase::operator=().

Elements* m_Elements [protected, inherited]

Pointer to the element object corresponding to this phase. Normally, this will be the default Element object common to all phases.

Definition at line 366 of file Constituents.h.

Referenced by Constituents::addElement(), Constituents::addElementsFromXML(), Constituents::addUniqueElement(), Constituents::addUniqueSpecies(), Constituents::atomicNumber(), Constituents::atomicWeight(), Constituents::atomicWeights(), Constituents::Constituents(), Constituents::elementIndex(), Constituents::elementName(), Constituents::elementNames(), Constituents::elementsFrozen(), Constituents::entropyElement298(), Constituents::freezeElements(), Constituents::getAtoms(), Constituents::nAtoms(), Constituents::nElements(), Constituents::operator=(), Constituents::ready(), and Constituents::~Constituents().

array_fp m_expg0_RT [mutable, protected]

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

Definition at line 1098 of file IdealSolidSolnPhase.h.

Referenced by IdealSolidSolnPhase::expGibbs_RT_ref(), IdealSolidSolnPhase::initLengths(), and IdealSolidSolnPhase::operator=().

int m_formGC [protected]

Format for the generalized concentrations 0 = C_k = X_k.

(default) 1 = C_k = X_k / V_k 2 = C_k = X_k / V_N

Definition at line 1025 of file IdealSolidSolnPhase.h.

Referenced by IdealSolidSolnPhase::constructPhaseXML(), IdealSolidSolnPhase::eosType(), IdealSolidSolnPhase::getActivityConcentrations(), IdealSolidSolnPhase::initThermoXML(), IdealSolidSolnPhase::logStandardConc(), IdealSolidSolnPhase::operator=(), IdealSolidSolnPhase::referenceConcentration(), and IdealSolidSolnPhase::standardConcentration().

array_fp m_g0_RT [mutable, protected]

Vector containing the species reference Gibbs functions at T = m_tlast.

Definition at line 1086 of file IdealSolidSolnPhase.h.

Referenced by IdealSolidSolnPhase::_updateThermo(), IdealSolidSolnPhase::expGibbs_RT_ref(), IdealSolidSolnPhase::getGibbs_ref(), IdealSolidSolnPhase::getGibbs_RT_ref(), IdealSolidSolnPhase::gibbs_RT_ref(), IdealSolidSolnPhase::initLengths(), and IdealSolidSolnPhase::operator=().

array_fp m_h0_RT [mutable, protected]

Vector containing the species reference enthalpies at T = m_tlast.

Definition at line 1074 of file IdealSolidSolnPhase.h.

Referenced by IdealSolidSolnPhase::_updateThermo(), IdealSolidSolnPhase::enthalpy_RT_ref(), IdealSolidSolnPhase::getEnthalpy_RT_ref(), IdealSolidSolnPhase::initLengths(), and IdealSolidSolnPhase::operator=().

bool m_hasElementPotentials [protected, inherited]

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

Definition at line 2120 of file ThermoPhase.h.

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

int m_index [protected, inherited]

Index number of the phase.

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

Reimplemented from Phase.

Definition at line 2106 of file ThermoPhase.h.

Referenced by ThermoPhase::index(), ThermoPhase::operator=(), and ThermoPhase::setIndex().

int m_kk [protected, inherited]

m_kk = Number of species in the phase.

For internal use only.

m_kk is a member of both the State and Constituents classes. Therefore, to avoid multiple inheritance problems, we need to restate it in here, so that the declarations in the two base classes become hidden.

Reimplemented from Constituents.

Definition at line 504 of file Phase.h.

vector_fp m_lambdaRRT [protected, inherited]

Vector of element potentials.

-> length equal to number of elements

Definition at line 2116 of file ThermoPhase.h.

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

int m_mm [protected]

m_mm = Number of distinct elements defined in species in this phase

Definition at line 1030 of file IdealSolidSolnPhase.h.

Referenced by IdealSolidSolnPhase::initLengths(), IdealSolidSolnPhase::operator=(), and IdealSolidSolnPhase::setToEquilState().

int m_ndim [protected, inherited]

m_ndim is the dimensionality of the phase.

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

Definition at line 511 of file Phase.h.

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

doublereal m_Pcurrent [protected]

m_Pcurrent = The current pressure Since the density isn't a function of pressure, but only of the mole fractions, we need to independently specify the pressure.

The density variable which is inherited as part of the State class, m_dens, is always kept current whenever T, P, or X[] change.

Definition at line 1058 of file IdealSolidSolnPhase.h.

Referenced by IdealSolidSolnPhase::getChemPotentials(), IdealSolidSolnPhase::getChemPotentials_RT(), IdealSolidSolnPhase::getEnthalpy_RT(), IdealSolidSolnPhase::getGibbs_RT(), IdealSolidSolnPhase::getPureGibbs(), IdealSolidSolnPhase::operator=(), IdealSolidSolnPhase::pressure(), and IdealSolidSolnPhase::setPressure().

array_fp m_pe [mutable, protected]

Vector of potential energies for the species.

Definition at line 1103 of file IdealSolidSolnPhase.h.

Referenced by IdealSolidSolnPhase::_updateThermo(), IdealSolidSolnPhase::initLengths(), and IdealSolidSolnPhase::operator=().

doublereal m_phi [protected, inherited]

Storred value of the electric potential for this phase.

Units are Volts

Definition at line 2112 of file ThermoPhase.h.

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

array_fp m_pp [mutable, protected]

Temporary array used in equilibrium calculations.

Definition at line 1108 of file IdealSolidSolnPhase.h.

Referenced by IdealSolidSolnPhase::initLengths(), IdealSolidSolnPhase::operator=(), and IdealSolidSolnPhase::setToEquilState().

doublereal m_Pref [protected]

Value of the reference pressure for all species in this phase.

The T dependent polynomials are evaluated at the reference pressure. Note, because this is a single value, all species are required to have the same reference pressure.

Definition at line 1049 of file IdealSolidSolnPhase.h.

Referenced by IdealSolidSolnPhase::enthalpy_mole(), IdealSolidSolnPhase::getChemPotentials(), IdealSolidSolnPhase::getChemPotentials_RT(), IdealSolidSolnPhase::getEnthalpy_RT(), IdealSolidSolnPhase::getGibbs_RT(), IdealSolidSolnPhase::getIntEnergy_RT(), IdealSolidSolnPhase::getIntEnergy_RT_ref(), IdealSolidSolnPhase::getPureGibbs(), IdealSolidSolnPhase::initLengths(), IdealSolidSolnPhase::intEnergy_mole(), IdealSolidSolnPhase::operator=(), and IdealSolidSolnPhase::setToEquilState().

array_fp m_s0_R [mutable, protected]

Vector containing the species reference entropies at T = m_tlast.

Definition at line 1092 of file IdealSolidSolnPhase.h.

Referenced by IdealSolidSolnPhase::_updateThermo(), IdealSolidSolnPhase::entropy_R_ref(), IdealSolidSolnPhase::getEntropy_R_ref(), IdealSolidSolnPhase::initLengths(), and IdealSolidSolnPhase::operator=().

vector_fp m_speciesCharge [protected, inherited]

m_speciesCharge: Vector of species charges length = m_kk

Definition at line 383 of file Constituents.h.

Referenced by Constituents::addUniqueSpecies(), HMWSoln::applyphScale(), Constituents::charge(), HMWSoln::initThermoXML(), DebyeHuckel::initThermoXML(), Constituents::operator=(), HMWSoln::readXMLBinarySalt(), HMWSoln::readXMLLambdaNeutral(), HMWSoln::readXMLMunnnNeutral(), HMWSoln::readXMLPsiCommonAnion(), HMWSoln::readXMLPsiCommonCation(), HMWSoln::readXMLThetaAnion(), HMWSoln::readXMLThetaCation(), HMWSoln::readXMLZetaCation(), DebyeHuckel::s_update_d2lnMolalityActCoeff_dT2(), DebyeHuckel::s_update_dlnMolalityActCoeff_dP(), DebyeHuckel::s_update_dlnMolalityActCoeff_dT(), DebyeHuckel::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_dT(), and HMWSoln::s_updateScaling_pHScaling_dT2().

vector_fp m_speciesComp [protected, inherited]

Atomic composition of the species.

the number of atoms of 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 377 of file Constituents.h.

Referenced by Constituents::addUniqueSpecies(), Constituents::getAtoms(), Constituents::nAtoms(), and Constituents::operator=().

std::vector<const XML_Node *> m_speciesData [protected, inherited]

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 2096 of file ThermoPhase.h.

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

bool m_speciesFrozen [protected, inherited]

Boolean indicating whether the number of species has been frozen.

During the construction of the phase, this is false. After construction of the the phase, this is true.

Definition at line 359 of file Constituents.h.

Referenced by Constituents::freezeSpecies(), Constituents::operator=(), Constituents::ready(), and Constituents::speciesFrozen().

array_fp m_speciesMolarVolume [protected]

Species molar volume $ m^3 kmol^-1 $ .

Definition at line 1063 of file IdealSolidSolnPhase.h.

std::vector<std::string> m_speciesNames [protected, inherited]

Vector of the species names.

Definition at line 369 of file Constituents.h.

Referenced by Constituents::addUniqueSpecies(), Constituents::operator=(), Constituents::speciesIndex(), Constituents::speciesName(), and Constituents::speciesNames().

vector_fp m_speciesSize [protected, inherited]

m_speciesSize(): Vector of species sizes.

length m_kk This is used in some equations of state which employ the constant partial molar volume approximation. It's so fundamental we've put it at the Constituents class level

Definition at line 393 of file Constituents.h.

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

SpeciesThermo* m_spthermo [protected, inherited]

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 2086 of file ThermoPhase.h.

Referenced by SurfPhase::_updateThermo(), SingleSpeciesTP::_updateThermo(), IdealSolidSolnPhase::_updateThermo(), IdealGasPhase::_updateThermo(), IdealGasPhase::entropy_mole(), IdealGasPhase::getEntropy_R(), IdealGasPhase::getGibbs_RT(), IdealGasPhase::getPartialMolarEntropies(), IdealGasPhase::getPureGibbs(), IdealGasPhase::getStandardChemPotentials(), IdealSolidSolnPhase::initLengths(), StoichSubstanceSSTP::initThermo(), SingleSpeciesTP::initThermo(), IdealGasPhase::initThermo(), WaterSSTP::initThermoXML(), ThermoPhase::maxTemp(), ThermoPhase::minTemp(), VPStandardStateTP::operator=(), ThermoPhase::operator=(), ThermoPhase::refPressure(), ThermoPhase::setSpeciesThermo(), ThermoPhase::speciesThermo(), IdealMolalSoln::speciesThermo(), HMWSoln::speciesThermo(), DebyeHuckel::speciesThermo(), and ThermoPhase::~ThermoPhase().

int m_ssConvention [protected, inherited]

Contains the standard state convention.

Definition at line 2133 of file ThermoPhase.h.

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

doublereal m_tlast [mutable, protected]

Value of the temperature at which the thermodynamics functions for the reference state of the species were last evaluated.

Definition at line 1069 of file IdealSolidSolnPhase.h.

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

doublereal m_tmax [protected]

Minimum temperature that this phase can accurately describe the thermodynamics.

Definition at line 1042 of file IdealSolidSolnPhase.h.

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

doublereal m_tmin [protected]

Maximum temperature that this phase can accurately describe the thermodynamics.

Definition at line 1036 of file IdealSolidSolnPhase.h.

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

vector_fp m_weight [protected, inherited]

Vector of molecular weights of the species.

This vector has length m_kk. The units of the vector are kg kmol-1.

Definition at line 352 of file Constituents.h.

Referenced by WaterSSTP::initThermoXML(), Constituents::molecularWeight(), Constituents::molecularWeights(), and Constituents::operator=().

std::vector<doublereal> xMol_Ref [protected, inherited]

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 2142 of file ThermoPhase.h.

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

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

IdealSolidSolnPhase Class Reference [Thermodynamic Properties]

Public Member Functions

Protected Member Functions

Protected Attributes

Private Member Functions

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation

IdealSolidSolnPhase Class Reference
[Thermodynamic Properties]