Class for single-component water. More...

#include <WaterSSTP.h>

Inheritance diagram for WaterSSTP:

Detailed Description

Class for single-component water.

This is designed to cover just the liquid and supercritical phases of water.

The reference is W. Wagner, A. Pruss, "The IAPWS Formulation 1995 for the Thermodynamic Properties of Ordinary Water Substance for General and Scientific Use," J. Phys. Chem. Ref. Dat, 31, 387, 2002.

Specification of Species Standard State Properties

The offsets used in the steam tables are different than NIST's. They assume u_liq(TP) = 0.0, s_liq(TP) = 0.0, where TP is the triple point conditions:

 -  u(273.16, rho)    = 0.0
 -  s(273.16, rho)    = 0.0
 -  psat(273.16)      = 611.655 Pascal
 -  rho(273.16, psat) = 999.793 kg m-3

These "steam table" assumptions are used by the WaterPropsIAPWS class. Therefore, offsets must be calculated to make the thermodynamic properties calculated within this class to be consistent with thermo properties within Cantera.

The thermodynamic base state for water is set to the NIST basis here by specifying constants, EW_Offset and SW_Offset, one for energy quantities and one for entropy quantities. The offsets are specified so that the following properties hold:

Delta_Hfo_idealgas(298.15) = -241.826 kJ/gmol
So_idealgas(298.15, 1bar) = 188.835 J/gmolK

(From http://webbook.nist.gov)

The "o" here refers to a hypothetical ideal gas state. The way we achieve this in practice is to evaluate at a very low pressure and then use the theoretical ideal gas results to scale up to higher pressures:

Ho(1bar) = H(P0)

So(1bar) = S(P0) + RT ln(1bar/P0)

Application within Kinetics Managers

This is unimplemented.

Definition at line 68 of file WaterSSTP.h.

Public Member Functions
	WaterSSTP (const string &inputFile="", const string &id="")
	Full constructor for a water phase.

string	type () const override
	String indicating the thermodynamic model implemented.

string	phaseOfMatter () const override
	String indicating the mechanical phase of the matter in this Phase.

double	critTemperature () const override
	Critical temperature (K).

double	critPressure () const override
	Critical pressure (Pa).

double	critDensity () const override
	Critical density (kg/m3).

double	satPressure (double t) override
	Return the saturation pressure given the temperature.

bool	compatibleWithMultiPhase () const override
	Indicates whether this phase type can be used with class MultiPhase for equilibrium calculations.

double	vaporFraction () const override
	Return the fraction of vapor at the current conditions.

void	setTemperature (const double temp) override
	Set the temperature of the phase.

void	setDensity (const double dens) override
	Set the density of the phase.

void	initThermo () override
	Initialize the ThermoPhase object after all species have been set up.

WaterPropsIAPWS *	getWater ()
	Get a pointer to a changeable WaterPropsIAPWS object.

WaterProps *	getWaterProps ()
	Get a pointer to a changeable WaterPropsIAPWS object.

void	_allowGasPhase (bool flag)
	Switch that enables calculations in the gas phase.

Molar Thermodynamic Properties of the Solution
double	cv_mole () const override
	Molar heat capacity at constant volume. Units: J/kmol/K.

Mechanical Equation of State Properties
double	pressure () const override
	Return the thermodynamic pressure (Pa).

void	setPressure (double p) override
	Set the internally stored pressure (Pa) at constant temperature and composition.

double	isothermalCompressibility () const override
	Returns the isothermal compressibility. Units: 1/Pa.

double	thermalExpansionCoeff () const override
	Return the volumetric thermal expansion coefficient. Units: 1/K.

double	dthermalExpansionCoeffdT () const
	Return the derivative of the volumetric thermal expansion coefficient.

Properties of the Standard State of the Species in the Solution
void	getStandardChemPotentials (double *gss) const override
	Get the array of chemical potentials at unit activity for the species at their standard states at the current T and P of the solution.

void	getGibbs_RT (double *grt) const override
	Get the nondimensional Gibbs functions for the species in their standard states at the current T and P of the solution.

void	getEnthalpy_RT (double *hrt) const override
	Get the nondimensional Enthalpy functions for the species at their standard states at the current T and P of the solution.

void	getEntropy_R (double *sr) const override
	Get the array of nondimensional Entropy functions for the standard state species at the current T and P of the solution.

void	getCp_R (double *cpr) const override
	Get the nondimensional Heat Capacities at constant pressure for the species standard states at the current T and P of the solution.

void	getIntEnergy_RT (double *urt) const override
	Returns the vector of nondimensional Internal Energies of the standard state species at the current T and P of the solution.

Thermodynamic Values for the Species Reference State
All functions in this group need to be overridden, because the m_spthermo MultiSpeciesThermo function is not adequate for the real equation of state.
void	getEnthalpy_RT_ref (double *hrt) const override
	Returns the vector of nondimensional enthalpies of the reference state at the current temperature of the solution and the reference pressure for the species.

void	getGibbs_RT_ref (double *grt) const override
	Returns the vector of nondimensional Gibbs Free Energies of the reference state at the current temperature of the solution and the reference pressure for the species.

void	getGibbs_ref (double *g) const override
	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.

void	getEntropy_R_ref (double *er) const override
	Returns the vector of nondimensional entropies of the reference state at the current temperature of the solution and the reference pressure for each species.

void	getCp_R_ref (double *cprt) const override
	Returns the vector of nondimensional constant pressure heat capacities of the reference state at the current temperature of the solution and reference pressure for each species.

void	getStandardVolumes_ref (double *vol) const override
	Get the molar volumes of the species reference states at the current T and P_ref of the solution.

Public Member Functions inherited from SingleSpeciesTP
	SingleSpeciesTP ()=default
	Base empty constructor.

string	type () const override
	String indicating the thermodynamic model implemented.

bool	isPure () const override
	Return whether phase represents a pure (single species) substance.

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

double	enthalpy_mole () const override
	Molar enthalpy. Units: J/kmol.

double	intEnergy_mole () const override
	Molar internal energy. Units: J/kmol.

double	entropy_mole () const override
	Molar entropy. Units: J/kmol/K.

double	gibbs_mole () const override
	Molar Gibbs function. Units: J/kmol.

double	cp_mole () const override
	Molar heat capacity at constant pressure. Units: J/kmol/K.

void	getActivities (double *a) const override
	Get the array of non-dimensional activities at the current solution temperature, pressure, and solution concentration.

void	getActivityCoefficients (double *ac) const override
	Get the array of non-dimensional molar-based activity coefficients at the current solution temperature, pressure, and solution concentration.

void	getChemPotentials (double *mu) const override
	Get the array of chemical potentials.

void	getPartialMolarEnthalpies (double *hbar) const override
	Get the species partial molar enthalpies. Units: J/kmol.

void	getPartialMolarIntEnergies (double *ubar) const override
	Get the species partial molar internal energies. Units: J/kmol.

void	getPartialMolarEntropies (double *sbar) const override
	Get the species partial molar entropy. Units: J/kmol K.

void	getPartialMolarCp (double *cpbar) const override
	Get the species partial molar Heat Capacities. Units: J/ kmol /K.

void	getPartialMolarVolumes (double *vbar) const override
	Get the species partial molar volumes. Units: m^3/kmol.

void	getPureGibbs (double *gpure) const override
	Get the Gibbs functions for the standard state of the species at the current T and P of the solution.

void	getStandardVolumes (double *vbar) const override
	Get the molar volumes of each species in their standard states at the current T and P of the solution.

void	setMassFractions (const double *const y) override
	Mass fractions are fixed, with Y[0] = 1.0.

void	setMoleFractions (const double *const x) override
	Mole fractions are fixed, with x[0] = 1.0.

void	setState_HP (double h, double p, double tol=1e-9) override
	Set the internally stored specific enthalpy (J/kg) and pressure (Pa) of the phase.

void	setState_UV (double u, double v, double tol=1e-9) override
	Set the specific internal energy (J/kg) and specific volume (m^3/kg).

void	setState_SP (double s, double p, double tol=1e-9) override
	Set the specific entropy (J/kg/K) and pressure (Pa).

void	setState_SV (double s, double v, double tol=1e-9) override
	Set the specific entropy (J/kg/K) and specific volume (m^3/kg).

Public Member Functions inherited from ThermoPhase
	ThermoPhase ()=default
	Constructor.

double	RT () const
	Return the Gas Constant multiplied by the current temperature.

double	equivalenceRatio () const
	Compute the equivalence ratio for the current mixture from available oxygen and required oxygen.

virtual AnyMap	getAuxiliaryData ()
	Return intermediate or model-specific parameters used by particular derived classes.

virtual bool	isIdeal () const
	Boolean indicating whether phase is ideal.

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

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

double	Hf298SS (const size_t k) const
	Report the 298 K Heat of Formation of the standard state of one species (J kmol-1)

virtual void	modifyOneHf298SS (const size_t k, const double Hf298New)
	Modify the value of the 298 K Heat of Formation of one species in the phase (J kmol-1)

virtual void	resetHf298 (const size_t k=npos)
	Restore the original heat of formation of one or more species.

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

bool	chargeNeutralityNecessary () const
	Returns the chargeNeutralityNecessity boolean.

virtual double	soundSpeed () const
	Return the speed of sound. Units: m/s.

void	setElectricPotential (double v)
	Set the electric potential of this phase (V).

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

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 Units	standardConcentrationUnits () const
	Returns the units of the "standard concentration" for this phase.

virtual void	getActivityConcentrations (double *c) const
	This method returns an array of generalized concentrations.

virtual double	standardConcentration (size_t k=0) const
	Return the standard concentration for the kth species.

virtual double	logStandardConc (size_t k=0) const
	Natural logarithm of the standard concentration of the kth species.

virtual void	getLnActivityCoefficients (double *lnac) const
	Get the array of non-dimensional molar-based ln activity coefficients at the current solution temperature, pressure, and solution concentration.

void	getElectrochemPotentials (double *mu) const
	Get the species electrochemical potentials.

virtual void	getIntEnergy_RT_ref (double *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.

double	enthalpy_mass () const
	Specific enthalpy. Units: J/kg.

double	intEnergy_mass () const
	Specific internal energy. Units: J/kg.

double	entropy_mass () const
	Specific entropy. Units: J/kg/K.

double	gibbs_mass () const
	Specific Gibbs function. Units: J/kg.

double	cp_mass () const
	Specific heat at constant pressure. Units: J/kg/K.

double	cv_mass () const
	Specific heat at constant volume. Units: J/kg/K.

virtual void	setState_TPX (double t, double p, const double *x)
	Set the temperature (K), pressure (Pa), and mole fractions.

virtual void	setState_TPX (double t, double p, const Composition &x)
	Set the temperature (K), pressure (Pa), and mole fractions.

virtual void	setState_TPX (double t, double p, const string &x)
	Set the temperature (K), pressure (Pa), and mole fractions.

virtual void	setState_TPY (double t, double p, const double *y)
	Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase.

virtual void	setState_TPY (double t, double p, const Composition &y)
	Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase.

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

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

virtual void	setState_ST (double s, double t, double tol=1e-9)
	Set the specific entropy (J/kg/K) and temperature (K).

virtual void	setState_TV (double t, double v, double tol=1e-9)
	Set the temperature (K) and specific volume (m^3/kg).

virtual void	setState_PV (double p, double v, double tol=1e-9)
	Set the pressure (Pa) and specific volume (m^3/kg).

virtual void	setState_UP (double u, double p, double tol=1e-9)
	Set the specific internal energy (J/kg) and pressure (Pa).

virtual void	setState_VH (double v, double h, double tol=1e-9)
	Set the specific volume (m^3/kg) and the specific enthalpy (J/kg)

virtual void	setState_TH (double t, double h, double tol=1e-9)
	Set the temperature (K) and the specific enthalpy (J/kg)

virtual void	setState_SH (double s, double h, double tol=1e-9)
	Set the specific entropy (J/kg/K) and the specific enthalpy (J/kg)

virtual void	setState_DP (double rho, double p)
	Set the density (kg/m**3) and pressure (Pa) at constant composition.

virtual void	setState (const AnyMap &state)
	Set the state using an AnyMap containing any combination of properties supported by the thermodynamic model.

void	setMixtureFraction (double mixFrac, const double fuelComp, const double oxComp, ThermoBasis basis=ThermoBasis::molar)
	Set the mixture composition according to the mixture fraction = kg fuel / (kg oxidizer + kg fuel)

void	setMixtureFraction (double mixFrac, const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar)
	Set the mixture composition according to the mixture fraction = kg fuel / (kg oxidizer + kg fuel)

void	setMixtureFraction (double mixFrac, const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar)
	Set the mixture composition according to the mixture fraction = kg fuel / (kg oxidizer + kg fuel)

double	mixtureFraction (const double fuelComp, const double oxComp, ThermoBasis basis=ThermoBasis::molar, const string &element="Bilger") const
	Compute the mixture fraction = kg fuel / (kg oxidizer + kg fuel) for the current mixture given fuel and oxidizer compositions.

double	mixtureFraction (const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar, const string &element="Bilger") const
	Compute the mixture fraction = kg fuel / (kg oxidizer + kg fuel) for the current mixture given fuel and oxidizer compositions.

double	mixtureFraction (const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar, const string &element="Bilger") const
	Compute the mixture fraction = kg fuel / (kg oxidizer + kg fuel) for the current mixture given fuel and oxidizer compositions.

void	setEquivalenceRatio (double phi, const double fuelComp, const double oxComp, ThermoBasis basis=ThermoBasis::molar)
	Set the mixture composition according to the equivalence ratio.

void	setEquivalenceRatio (double phi, const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar)
	Set the mixture composition according to the equivalence ratio.

void	setEquivalenceRatio (double phi, const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar)
	Set the mixture composition according to the equivalence ratio.

double	equivalenceRatio (const double fuelComp, const double oxComp, ThermoBasis basis=ThermoBasis::molar) const
	Compute the equivalence ratio for the current mixture given the compositions of fuel and oxidizer.

double	equivalenceRatio (const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar) const
	Compute the equivalence ratio for the current mixture given the compositions of fuel and oxidizer.

double	equivalenceRatio (const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar) const
	Compute the equivalence ratio for the current mixture given the compositions of fuel and oxidizer.

double	stoichAirFuelRatio (const double fuelComp, const double oxComp, ThermoBasis basis=ThermoBasis::molar) const
	Compute the stoichiometric air to fuel ratio (kg oxidizer / kg fuel) given fuel and oxidizer compositions.

double	stoichAirFuelRatio (const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar) const
	Compute the stoichiometric air to fuel ratio (kg oxidizer / kg fuel) given fuel and oxidizer compositions.

double	stoichAirFuelRatio (const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar) const
	Compute the stoichiometric air to fuel ratio (kg oxidizer / kg fuel) given fuel and oxidizer compositions.

void	equilibrate (const string &XY, const string &solver="auto", double rtol=1e-9, int max_steps=50000, int max_iter=100, int estimate_equil=0, int log_level=0)
	Equilibrate a ThermoPhase object.

virtual void	setToEquilState (const double *mu_RT)
	This method is used by the ChemEquil equilibrium solver.

virtual double	critVolume () const
	Critical volume (m3/kmol).

virtual double	critCompressibility () const
	Critical compressibility (unitless).

virtual double	satTemperature (double p) const
	Return the saturation temperature given the pressure.

virtual void	setState_Tsat (double t, double x)
	Set the state to a saturated system at a particular temperature.

virtual void	setState_Psat (double p, double x)
	Set the state to a saturated system at a particular pressure.

void	setState_TPQ (double T, double P, double Q)
	Set the temperature, pressure, and vapor fraction (quality).

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

void	modifySpecies (size_t k, shared_ptr< Species > spec) override
	Modify the thermodynamic data associated with a species.

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

virtual const MultiSpeciesThermo &	speciesThermo (int k=-1) const

void	initThermoFile (const string &inputFile, const string &id)
	Initialize a ThermoPhase object using an input file.

virtual void	setParameters (const AnyMap &phaseNode, const AnyMap &rootNode=AnyMap())
	Set equation of state parameters from an AnyMap phase description.

AnyMap	parameters (bool withInput=true) const
	Returns the parameters of a ThermoPhase object such that an identical one could be reconstructed using the newThermo(AnyMap&) function.

virtual void	getSpeciesParameters (const string &name, AnyMap &speciesNode) const
	Get phase-specific parameters of a Species object such that an identical one could be reconstructed and added to this phase.

const AnyMap &	input () const
	Access input data associated with the phase description.

AnyMap &	input ()

void	invalidateCache () override
	Invalidate any cached values which are normally updated only when a change in state is detected.

virtual void	getdlnActCoeffds (const double dTds, const double const dXds, double dlnActCoeffds) const
	Get the change in activity coefficients wrt changes in state (temp, mole fraction, etc) along a line in parameter space or along a line in physical space.

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

virtual void	getdlnActCoeffdlnN_diag (double *dlnActCoeffdlnN_diag) const
	Get the array of log species mole number derivatives of the log activity coefficients.

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

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

virtual string	report (bool show_thermo=true, double threshold=-1e-14) const
	returns a summary of the state of the phase as a string

Public Member Functions inherited from Phase
	Phase ()=default
	Default constructor.

	Phase (const Phase &)=delete

Phase &	operator= (const Phase &)=delete

virtual bool	isPure () const
	Return whether phase represents a pure (single species) substance.

virtual bool	hasPhaseTransition () const
	Return whether phase represents a substance with phase transitions.

virtual bool	isCompressible () const
	Return whether phase represents a compressible substance.

virtual map< string, size_t >	nativeState () const
	Return a map of properties defining the native state of a substance.

string	nativeMode () const
	Return string acronym representing the native state of a Phase.

virtual vector< string >	fullStates () const
	Return a vector containing full states defining a phase.

virtual vector< string >	partialStates () const
	Return a vector of settable partial property sets within a phase.

virtual size_t	stateSize () const
	Return size of vector defining internal state of the phase.

void	saveState (vector< double > &state) const
	Save the current internal state of the phase.

virtual void	saveState (size_t lenstate, double *state) const
	Write to array 'state' the current internal state.

void	restoreState (const vector< double > &state)
	Restore a state saved on a previous call to saveState.

virtual void	restoreState (size_t lenstate, const double *state)
	Restore the state of the phase from a previously saved state vector.

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

void	getMolecularWeights (double *weights) const
	Copy the vector of molecular weights into array weights.

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

const vector< double > &	inverseMolecularWeights () const
	Return a const reference to the internal vector of molecular weights.

void	getCharges (double *charges) const
	Copy the vector of species charges into array charges.

virtual void	setMolesNoTruncate (const double *const N)
	Set the state of the object with moles in [kmol].

double	elementalMassFraction (const size_t m) const
	Elemental mass fraction of element m.

double	elementalMoleFraction (const size_t m) const
	Elemental mole fraction of element m.

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

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

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

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

virtual bool	ready () const
	Returns a bool indicating whether the object is ready for use.

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

virtual void	invalidateCache ()
	Invalidate any cached values which are normally updated only when a change in state is detected.

bool	caseSensitiveSpecies () const
	Returns `true` if case sensitive species names are enforced.

void	setCaseSensitiveSpecies (bool cflag=true)
	Set flag that determines whether case sensitive species are enforced in look-up operations, for example speciesIndex.

vector< double >	getCompositionFromMap (const Composition &comp) const
	Converts a Composition to a vector with entries for each species Species that are not specified are set to zero in the vector.

void	massFractionsToMoleFractions (const double Y, double X) const
	Converts a mixture composition from mole fractions to mass fractions.

void	moleFractionsToMassFractions (const double X, double Y) const
	Converts a mixture composition from mass fractions to mole fractions.

string	name () const
	Return the name of the phase.

void	setName (const string &nm)
	Sets the string name for the phase.

string	elementName (size_t m) const
	Name of the element with index m.

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

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

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

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

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

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

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

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

size_t	nElements () const
	Number of elements.

void	checkElementIndex (size_t m) const
	Check that the specified element index is in range.

void	checkElementArraySize (size_t mm) const
	Check that an array size is at least nElements().

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

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

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

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

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

void	checkSpeciesIndex (size_t k) const
	Check that the specified species index is in range.

void	checkSpeciesArraySize (size_t kk) const
	Check that an array size is at least nSpecies().

void	setMoleFractionsByName (const Composition &xMap)
	Set the species mole fractions by name.

void	setMoleFractionsByName (const string &x)
	Set the mole fractions of a group of species by name.

void	setMassFractionsByName (const Composition &yMap)
	Set the species mass fractions by name.

void	setMassFractionsByName (const string &x)
	Set the species mass fractions by name.

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

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

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

double	moleFraction (const string &name) const
	Return the mole fraction of a single species.

Composition	getMassFractionsByName (double threshold=0.0) const
	Get the mass fractions by name.

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

double	massFraction (const string &name) const
	Return the mass fraction of a single species.

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

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

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

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

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

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

virtual double	concentration (const size_t k) const
	Concentration of species k.

virtual void	setConcentrations (const double *const conc)
	Set the concentrations to the specified values within the phase.

virtual void	setConcentrationsNoNorm (const double *const conc)
	Set the concentrations without ignoring negative concentrations.

double	temperature () const
	Temperature (K).

virtual double	electronTemperature () const
	Electron Temperature (K)

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

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

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

virtual void	setElectronTemperature (double etemp)
	Set the internally stored electron temperature of the phase (K).

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

double	mean_X (const vector< double > &Q) const
	Evaluate the mole-fraction-weighted mean of an array Q.

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

double	sum_xlogx () const
	Evaluate \( \sum_k X_k \ln X_k \).

size_t	addElement (const string &symbol, double weight=-12345.0, int atomicNumber=0, double entropy298=ENTROPY298_UNKNOWN, int elem_type=CT_ELEM_TYPE_ABSPOS)
	Add an element.

void	addSpeciesAlias (const string &name, const string &alias)
	Add a species alias (that is, a user-defined alternative species name).

void	addSpeciesLock ()
	Lock species list to prevent addition of new species.

void	removeSpeciesLock ()
	Decrement species lock counter.

virtual vector< string >	findIsomers (const Composition &compMap) const
	Return a vector with isomers names matching a given composition map.

virtual vector< string >	findIsomers (const string &comp) const
	Return a vector with isomers names matching a given composition string.

shared_ptr< Species >	species (const string &name) const
	Return the Species object for the named species.

shared_ptr< Species >	species (size_t k) const
	Return the Species object for species whose index is k.

void	ignoreUndefinedElements ()
	Set behavior when adding a species containing undefined elements to just skip the species.

void	addUndefinedElements ()
	Set behavior when adding a species containing undefined elements to add those elements to the phase.

void	throwUndefinedElements ()
	Set the behavior when adding a species containing undefined elements to throw an exception.

Protected Member Functions
void	_updateThermo () const
	This routine must be overridden because it is not applicable.

Protected Member Functions inherited from SingleSpeciesTP
void	_updateThermo () const
	This internal routine calculates new species Cp0, H0, and S0 whenever the temperature has changed.

Protected Member Functions inherited from ThermoPhase
virtual void	getParameters (AnyMap &phaseNode) const
	Store the parameters of a ThermoPhase object such that an identical one could be reconstructed using the newThermo(AnyMap&) function.

Protected Member Functions inherited from Phase
void	assertCompressible (const string &setter) const
	Ensure that phase is compressible.

void	assignDensity (const double density_)
	Set the internally stored constant density (kg/m^3) of the phase.

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

virtual void	compositionChanged ()
	Apply changes to the state which are needed after the composition changes.

Private Attributes
WaterPropsIAPWS	m_sub
	WaterPropsIAPWS that calculates the real properties of water.

unique_ptr< WaterProps >	m_waterProps
	Pointer to the WaterProps object.

double	m_mw = 0.0
	Molecular weight of Water -> Cantera assumption.

double	EW_Offset = 0.0
	Offset constants used to obtain consistency with the NIST database.

double	SW_Offset = 0.0
	Offset constant used to obtain consistency with NIST convention.

bool	m_ready = false
	Boolean is true if object has been properly initialized for calculation.

bool	m_allowGasPhase = false
	Since this phase represents a liquid (or supercritical) phase, it is an error to return a gas-phase answer.

Additional Inherited Members
Protected Attributes inherited from SingleSpeciesTP
double	m_press = OneAtm
	The current pressure of the solution (Pa). It gets initialized to 1 atm.

double	m_p0 = OneAtm

double	m_h0_RT
	Dimensionless enthalpy at the (mtlast, m_p0)

double	m_cp0_R
	Dimensionless heat capacity at the (mtlast, m_p0)

double	m_s0_R
	Dimensionless entropy at the (mtlast, m_p0)

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

AnyMap	m_input
	Data supplied via setParameters.

double	m_phi = 0.0
	Stored value of the electric potential for this phase. Units are Volts.

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

int	m_ssConvention = cSS_CONVENTION_TEMPERATURE
	Contains the standard state convention.

double	m_tlast = 0.0
	last value of the temperature processed by reference state

Protected Attributes inherited from Phase
ValueCache	m_cache
	Cached for saved calculations within each ThermoPhase.

size_t	m_kk = 0
	Number of species in the phase.

size_t	m_ndim = 3
	Dimensionality of the phase.

vector< double >	m_speciesComp
	Atomic composition of the species.

vector< double >	m_speciesCharge
	Vector of species charges. length m_kk.

map< string, shared_ptr< Species > >	m_species
	Map of Species objects.

size_t	m_nSpeciesLocks = 0
	Reference counter preventing species addition.

UndefElement::behavior	m_undefinedElementBehavior = UndefElement::add
	Flag determining behavior when adding species with an undefined element.

bool	m_caseSensitiveSpecies = false
	Flag determining whether case sensitive species names are enforced.

Constructor & Destructor Documentation

◆ WaterSSTP()

WaterSSTP	(	const string &	inputFile = `""`,
		const string &	id = `""`
	)

explicit

Full constructor for a water phase.

Parameters

inputFile	String name of the input file
id	string id of the phase name

Definition at line 16 of file WaterSSTP.cpp.

Member Function Documentation

◆ type()

string type ( ) const

inlineoverridevirtual

String indicating the thermodynamic model implemented.

Usually corresponds to the name of the derived class, less any suffixes such as "Phase", TP", "VPSS", etc.

Since: Starting in Cantera 3.0, the name returned by this method corresponds to the canonical name used in the YAML input format.

Reimplemented from SingleSpeciesTP.

Definition at line 78 of file WaterSSTP.h.

◆ phaseOfMatter()

string phaseOfMatter ( ) const

overridevirtual

String indicating the mechanical phase of the matter in this Phase.

Options for the string are:

unspecified
supercritical
gas
liquid
solid
solid-liquid-mix
solid-gas-mix
liquid-gas-mix
solid-liquid-gas-mix

unspecified is the default and should be used when the Phase does not distinguish between mechanical phases or does not have enough information to determine which mechanical phase(s) are present.

Todo:: Needs to be implemented for all phase types. Currently only implemented for PureFluidPhase.

Reimplemented from ThermoPhase.

Definition at line 21 of file WaterSSTP.cpp.

◆ cv_mole()

double cv_mole ( ) const

overridevirtual

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

Reimplemented from SingleSpeciesTP.

Definition at line 126 of file WaterSSTP.cpp.

◆ pressure()

double pressure ( ) const

overridevirtual

Return the thermodynamic pressure (Pa).

This method must be overloaded in derived classes. Within Cantera, the independent variable is either density or pressure. If the state is defined by temperature, density, and mass fractions, this method should use these values to implement the mechanical equation of state \( P(T, \rho, Y_1, \dots, Y_K) \). Alternatively, it returns a stored value.

Reimplemented from Phase.

Definition at line 238 of file WaterSSTP.cpp.

◆ setPressure()

void setPressure ( double p )

overridevirtual

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

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

Parameters

p	input Pressure (Pa)

Reimplemented from Phase.

Definition at line 243 of file WaterSSTP.cpp.

◆ isothermalCompressibility()

double isothermalCompressibility ( ) const

overridevirtual

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 from ThermoPhase.

Definition at line 267 of file WaterSSTP.cpp.

◆ thermalExpansionCoeff()

double thermalExpansionCoeff ( ) const

overridevirtual

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 from ThermoPhase.

Definition at line 272 of file WaterSSTP.cpp.

◆ dthermalExpansionCoeffdT()

double dthermalExpansionCoeffdT ( ) const

Return the derivative of the volumetric thermal expansion coefficient.

Units: 1/K2.

Definition at line 277 of file WaterSSTP.cpp.

◆ getStandardChemPotentials()

void getStandardChemPotentials ( double * mu ) const

overridevirtual

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

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

Parameters

mu	Output vector of chemical potentials. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 112 of file WaterSSTP.cpp.

◆ getGibbs_RT()

void getGibbs_RT ( double * grt ) const

overridevirtual

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

Parameters

grt	Output vector of nondimensional standard state Gibbs free energies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 103 of file WaterSSTP.cpp.

◆ getEnthalpy_RT()

void getEnthalpy_RT ( double * hrt ) const

overridevirtual

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 88 of file WaterSSTP.cpp.

◆ getEntropy_R()

void getEntropy_R ( double * sr ) const

overridevirtual

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

Parameters

sr	Output vector of nondimensional standard state entropies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 98 of file WaterSSTP.cpp.

◆ getCp_R()

void getCp_R ( double * cpr ) const

overridevirtual

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 121 of file WaterSSTP.cpp.

◆ getIntEnergy_RT()

void getIntEnergy_RT ( double * urt ) const

overridevirtual

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 93 of file WaterSSTP.cpp.

◆ getEnthalpy_RT_ref()

void getEnthalpy_RT_ref ( double * hrt ) const

overridevirtual

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 the nondimensional reference state enthalpies. Length: m_kk.

Reimplemented from SingleSpeciesTP.

Definition at line 131 of file WaterSSTP.cpp.

◆ getGibbs_RT_ref()

void getGibbs_RT_ref ( double * grt ) const

overridevirtual

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

Parameters

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

Reimplemented from SingleSpeciesTP.

Definition at line 150 of file WaterSSTP.cpp.

◆ getGibbs_ref()

void getGibbs_ref ( double * g ) const

overridevirtual

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.

Parameters

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

Reimplemented from SingleSpeciesTP.

Definition at line 170 of file WaterSSTP.cpp.

◆ getEntropy_R_ref()

void getEntropy_R_ref ( double * er ) const

overridevirtual

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

Parameters

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

Reimplemented from SingleSpeciesTP.

Definition at line 178 of file WaterSSTP.cpp.

◆ getCp_R_ref()

void getCp_R_ref ( double * cprt ) const

overridevirtual

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

Parameters

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

Reimplemented from SingleSpeciesTP.

Definition at line 200 of file WaterSSTP.cpp.

◆ getStandardVolumes_ref()

void getStandardVolumes_ref ( double * vol ) const

overridevirtual

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

units = m^3 / kmol

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 220 of file WaterSSTP.cpp.

◆ critTemperature()

double critTemperature ( ) const

overridevirtual

Critical temperature (K).

Reimplemented from ThermoPhase.

Definition at line 294 of file WaterSSTP.cpp.

◆ critPressure()

double critPressure ( ) const

overridevirtual

Critical pressure (Pa).

Reimplemented from ThermoPhase.

Definition at line 299 of file WaterSSTP.cpp.

◆ critDensity()

double critDensity ( ) const

overridevirtual

Critical density (kg/m3).

Reimplemented from ThermoPhase.

Definition at line 304 of file WaterSSTP.cpp.

◆ satPressure()

double satPressure ( double t )

overridevirtual

Return the saturation pressure given the temperature.

Parameters

t	Temperature (Kelvin)

Reimplemented from ThermoPhase.

Definition at line 326 of file WaterSSTP.cpp.

◆ compatibleWithMultiPhase()

bool compatibleWithMultiPhase ( ) const

inlineoverridevirtual

Indicates whether this phase type can be used with class MultiPhase for equilibrium calculations.

Returns false for special phase types which already represent multi-phase mixtures, namely PureFluidPhase.

Reimplemented from ThermoPhase.

Definition at line 135 of file WaterSSTP.h.

◆ vaporFraction()

double vaporFraction ( ) const

overridevirtual

Return the fraction of vapor at the current conditions.

Below Tcrit, this routine will always return 0, by definition of the functionality of the routine. Above Tcrit, we query the density to toggle between 0 and 1.

Reimplemented from ThermoPhase.

Definition at line 334 of file WaterSSTP.cpp.

◆ setTemperature()

void setTemperature ( const double temp )

overridevirtual

Set the temperature of the phase.

The density and composition of the phase is constant during this operator.

Parameters

temp	Temperature (Kelvin)

Reimplemented from Phase.

Definition at line 309 of file WaterSSTP.cpp.

◆ setDensity()

void setDensity ( const double dens )

overridevirtual

Set the density of the phase.

The temperature and composition of the phase is constant during this operator.

Parameters

dens	value of the density in kg m-3

Reimplemented from Phase.

Definition at line 320 of file WaterSSTP.cpp.

◆ initThermo()

void initThermo ( )

overridevirtual

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

This method is provided to allow subclasses to perform any initialization required after all species have been added. For example, it might be used to resize internal work arrays that must have an entry for each species. The base class implementation does nothing, and subclasses that do not require initialization do not need to overload this method. Derived classes which do override this function should call their parent class's implementation of this function as their last action.

When importing from an AnyMap phase description (or from a YAML file), setupPhase() adds all the species, stores the input data in m_input, and then calls this method to set model parameters from the data stored in m_input.

Reimplemented from ThermoPhase.

Definition at line 28 of file WaterSSTP.cpp.

◆ getWater()

WaterPropsIAPWS * getWater ( )

inline

Get a pointer to a changeable WaterPropsIAPWS object.

Definition at line 168 of file WaterSSTP.h.

◆ getWaterProps()

WaterProps * getWaterProps ( )

inline

Get a pointer to a changeable WaterPropsIAPWS object.

Definition at line 173 of file WaterSSTP.h.

◆ _allowGasPhase()

void _allowGasPhase ( bool flag )

inline

Switch that enables calculations in the gas phase.

Since this phase represents a liquid (or supercritical) phase, it is an error to return a gas-phase answer. The sole intended use for this member function is to check the thermodynamic consistency of the underlying WaterProps class with ideal-gas thermo functions.

Definition at line 184 of file WaterSSTP.h.

◆ _updateThermo()

void _updateThermo ( ) const

protected

This routine must be overridden because it is not applicable.

Member Data Documentation

◆ m_sub

WaterPropsIAPWS m_sub

mutableprivate

WaterPropsIAPWS that calculates the real properties of water.

Definition at line 192 of file WaterSSTP.h.

◆ m_waterProps

unique_ptr<WaterProps> m_waterProps

private

Pointer to the WaterProps object.

This class is used to house several approximation routines for properties of water. This object owns m_waterProps, and the WaterPropsIAPWS object used by WaterProps is m_sub, which is defined above.

Definition at line 200 of file WaterSSTP.h.

◆ m_mw

double m_mw = 0.0

private

Molecular weight of Water -> Cantera assumption.

Definition at line 203 of file WaterSSTP.h.

◆ EW_Offset

double EW_Offset = 0.0

private

Offset constants used to obtain consistency with the NIST database.

This is added to all internal energy and enthalpy results. units = J kmol-1.

Definition at line 210 of file WaterSSTP.h.

◆ SW_Offset

double SW_Offset = 0.0

private

Offset constant used to obtain consistency with NIST convention.

This is added to all internal entropy results. units = J kmol-1 K-1.

Definition at line 217 of file WaterSSTP.h.

◆ m_ready

bool m_ready = false

private

Boolean is true if object has been properly initialized for calculation.

Definition at line 220 of file WaterSSTP.h.

◆ m_allowGasPhase

bool m_allowGasPhase = false

private

Since this phase represents a liquid (or supercritical) phase, it is an error to return a gas-phase answer.

However, if the below is true, then a gas-phase answer is allowed. This is used to check the thermodynamic consistency with ideal-gas thermo functions for example.

Definition at line 228 of file WaterSSTP.h.

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

Detailed Description

Specification of Species Standard State Properties

Application within Kinetics Managers

Public Member Functions

Protected Member Functions

Private Attributes

Additional Inherited Members

Constructor & Destructor Documentation

◆ WaterSSTP()

Member Function Documentation

◆ type()

◆ phaseOfMatter()

◆ cv_mole()

◆ pressure()

◆ setPressure()

◆ isothermalCompressibility()

◆ thermalExpansionCoeff()

◆ dthermalExpansionCoeffdT()

◆ getStandardChemPotentials()

◆ getGibbs_RT()

◆ getEnthalpy_RT()

◆ getEntropy_R()

◆ getCp_R()

◆ getIntEnergy_RT()

◆ getEnthalpy_RT_ref()

◆ getGibbs_RT_ref()

◆ getGibbs_ref()

◆ getEntropy_R_ref()

◆ getCp_R_ref()

◆ getStandardVolumes_ref()

◆ critTemperature()

◆ critPressure()

◆ critDensity()

◆ satPressure()

◆ compatibleWithMultiPhase()

◆ vaporFraction()

◆ setTemperature()

◆ setDensity()

◆ initThermo()

◆ getWater()

◆ getWaterProps()

◆ _allowGasPhase()

◆ _updateThermo()

Member Data Documentation

◆ m_sub

◆ m_waterProps

◆ m_mw

◆ EW_Offset

◆ SW_Offset

◆ m_ready

◆ m_allowGasPhase