Cantera  2.3.0

Class for single-component water. More...

#include <WaterSSTP.h>

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## Public Member Functions

Base constructor. More...

virtual ThermoPhaseduplMyselfAsThermoPhase () const
Duplication routine for objects which inherit from ThermoPhase. More...

WaterSSTP (const std::string &inputFile, const std::string &id="")
Full constructor for a water phase. More...

WaterSSTP (XML_Node &phaseRef, const std::string &id="")
Full constructor for a water phase. More...

virtual int eosType () const
Returns the equation of state type flag. More...

virtual std::string type () const
String indicating the thermodynamic model implemented. More...

virtual doublereal critTemperature () const
Critical temperature (K). More...

virtual doublereal critPressure () const
Critical pressure (Pa). More...

virtual doublereal critDensity () const
Critical density (kg/m3). More...

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

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

virtual doublereal vaporFraction () const
Return the fraction of vapor at the current conditions. More...

virtual void setTemperature (const doublereal temp)
Set the temperature of the phase. More...

virtual void setDensity (const doublereal dens)
Set the density of the phase. More...

virtual void initThermoXML (XML_Node &phaseNode, const std::string &id)
Import and initialize a ThermoPhase object using an XML tree. More...

virtual void setParametersFromXML (const XML_Node &eosdata)
Set equation of state parameter values from XML entries. More...

WaterPropsIAPWSgetWater ()
Get a pointer to a changeable WaterPropsIAPWS object. More...

WaterPropsgetWaterProps ()
Get a pointer to a changeable WaterPropsIAPWS object. More...

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

Mechanical Equation of State Properties
virtual doublereal pressure () const
Return the thermodynamic pressure (Pa). More...

virtual void setPressure (doublereal p)
Set the internally stored pressure (Pa) at constant temperature and composition. More...

virtual doublereal isothermalCompressibility () const
Returns the isothermal compressibility. Units: 1/Pa. More...

virtual doublereal thermalExpansionCoeff () const
Return the volumetric thermal expansion coefficient. Units: 1/K. More...

virtual doublereal dthermalExpansionCoeffdT () const
Return the derivative of the volumetric thermal expansion coefficient. More...

Properties of the Standard State of the Species in the Solution
virtual void getStandardChemPotentials (doublereal *gss) const
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. More...

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

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

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

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

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

Thermodynamic Values for the Species Reference State
virtual void getEnthalpy_RT_ref (doublereal *hrt) const

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

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. More...

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

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

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. More...

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

SingleSpeciesTP (const SingleSpeciesTP &right)

SingleSpeciesTPoperator= (const SingleSpeciesTP &right)

virtual bool addSpecies (shared_ptr< Species > spec)

virtual doublereal enthalpy_mole () const
Molar enthalpy. Units: J/kmol. More...

virtual doublereal intEnergy_mole () const
Molar internal energy. Units: J/kmol. More...

virtual doublereal entropy_mole () const
Molar entropy. Units: J/kmol/K. More...

virtual doublereal gibbs_mole () const
Molar Gibbs function. Units: J/kmol. More...

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

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

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

virtual void getChemPotentials_RT (doublereal *murt) const
Get the array of non-dimensional species chemical potentials. More...

virtual void getChemPotentials (doublereal *mu) const
Get the array of chemical potentials. More...

virtual void getPartialMolarEnthalpies (doublereal *hbar) const
Get the species partial molar enthalpies. Units: J/kmol. More...

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

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

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

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

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

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

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

virtual void setMoleFractions (const doublereal *const x)
Mole fractions are fixed, with x[0] = 1.0. More...

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

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

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

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

Public Member Functions inherited from ThermoPhase
ThermoPhase ()
Constructor. More...

ThermoPhase (const ThermoPhase &right)

ThermoPhaseoperator= (const ThermoPhase &right)

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

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

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

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

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

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

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

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

bool chargeNeutralityNecessary () const
Returns the chargeNeutralityNecessity boolean. More...

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

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

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. More...

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. More...

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

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

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

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

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

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. More...

virtual void setReferenceComposition (const doublereal *const x)
Sets the reference composition. More...

virtual void getReferenceComposition (doublereal *const x) const
Gets the reference composition. More...

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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) More...

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

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) More...

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

virtual void setState_RPX (doublereal rho, doublereal p, const doublereal *x)
Set the density (kg/m**3), pressure (Pa) and mole fractions. More...

virtual void setState_RPX (doublereal rho, doublereal p, const compositionMap &x)
Set the density (kg/m**3), pressure (Pa) and mole fractions. More...

virtual void setState_RPX (doublereal rho, doublereal p, const std::string &x)
Set the density (kg/m**3), pressure (Pa) and mole fractions. More...

virtual void setState_RPY (doublereal rho, doublereal p, const doublereal *y)
Set the density (kg/m**3), pressure (Pa) and mass fractions. More...

virtual void setState_RPY (doublereal rho, doublereal p, const compositionMap &y)
Set the density (kg/m**3), pressure (Pa) and mass fractions. More...

virtual void setState_RPY (doublereal rho, doublereal p, const std::string &y)
Set the density (kg/m**3), pressure (Pa) and mass fractions. More...

void equilibrate (const std::string &XY, const std::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. More...

virtual void setToEquilState (const doublereal *lambda_RT)
This method is used by the ChemEquil equilibrium solver. More...

void setElementPotentials (const vector_fp &lambda)
Stores the element potentials in the ThermoPhase object. More...

bool getElementPotentials (doublereal *lambda) const
Returns the element potentials stored in the ThermoPhase object. More...

virtual doublereal critVolume () const
Critical volume (m3/kmol). More...

virtual doublereal critCompressibility () const
Critical compressibility (unitless). More...

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

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

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

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

void saveSpeciesData (const size_t k, const XML_Node *const data)
Store a reference pointer to the XML tree containing the species data for this phase. More...

const std::vector< const XML_Node * > & speciesData () const
Return a pointer to the vector of XML nodes containing the species data for this phase. More...

void setSpeciesThermo (MultiSpeciesThermo *spthermo)
Install a species thermodynamic property manager. More...

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

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

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

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

virtual void setParameters (int n, doublereal *const c)
Set the equation of state parameters. More...

virtual void getParameters (int &n, doublereal *const c) const
Get the equation of state parameters in a vector. More...

virtual void setStateFromXML (const XML_Node &state)
Set the initial state of the phase to the conditions specified in the state XML element. More...

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

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

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

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

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

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

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

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

Public Member Functions inherited from Phase
Phase ()
Default constructor. More...

Phase (const Phase &right)

Phaseoperator= (const Phase &right)

XML_Nodexml () const
Returns a const reference to the XML_Node that describes the phase. More...

void setXMLdata (XML_Node &xmlPhase)
Stores the XML tree information for the current phase. More...

void saveState (vector_fp &state) const
Save the current internal state of the phase. More...

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

void restoreState (const vector_fp &state)
Restore a state saved on a previous call to saveState. More...

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

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

void getMolecularWeights (vector_fp &weights) const
Copy the vector of molecular weights into vector weights. More...

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

const vector_fpmolecularWeights () const
Return a const reference to the internal vector of molecular weights. More...

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

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

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

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

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

Returns a bool indicating whether the object is ready for use. More...

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

std::string id () const
Return the string id for the phase. More...

void setID (const std::string &id)
Set the string id for the phase. More...

std::string name () const
Return the name of the phase. More...

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

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

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

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

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

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

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

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

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

const vector_fpatomicWeights () const
Return a read-only reference to the vector of atomic weights. More...

size_t nElements () const
Number of elements. More...

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

void setState_TY (doublereal t, doublereal *y)
Set the internally stored temperature (K) and mass fractions. More...

void setState_RX (doublereal rho, doublereal *x)
Set the density (kg/m^3) and mole fractions. More...

void setState_RY (doublereal rho, doublereal *y)
Set the density (kg/m^3) and mass fractions. More...

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

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

doublereal moleFraction (const std::string &name) const
Return the mole fraction of a single species. More...

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

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

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

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

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

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

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

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

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

doublereal concentration (const size_t k) const
Concentration of species k. More...

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

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

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

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

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

doublereal temperature () const
Temperature (K). More...

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

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

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

virtual void setMolarDensity (const doublereal molarDensity)
Set the internally stored molar density (kmol/m^3) of the phase. More...

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

doublereal mean_X (const vector_fp &Q) const
Evaluate the mole-fraction-weighted mean of an array Q. More...

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

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

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

shared_ptr< Speciesspecies (const std::string &name) const
Return the Species object for the named species. More...

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

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

Set behavior when adding a species containing undefined elements to add those elements to the phase. More...

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

## Protected Member Functions

void _updateThermo () const

Protected Member Functions inherited from SingleSpeciesTP
void _updateThermo () const

Protected Member Functions inherited from ThermoPhase
virtual void getCsvReportData (std::vector< std::string > &names, std::vector< vector_fp > &data) const
Fills names and data with the column names and species thermo properties to be included in the output of the reportCSV method. More...

Protected Member Functions inherited from Phase
void setMolecularWeight (const int k, const double mw)
Set the molecular weight of a single species to a given value. More...

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

## Private Attributes

WaterPropsIAPWS m_sub
WaterPropsIAPWS that calculates the real properties of water. More...

std::unique_ptr< WaterPropsm_waterProps
Pointer to the WaterProps object. More...

doublereal m_mw
Molecular weight of Water -> Cantera assumption. More...

doublereal EW_Offset
Offset constants used to obtain consistency with the NIST database. More...

doublereal SW_Offset
Offset constant used to obtain consistency with NIST convention. More...

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

bool m_allowGasPhase
Since this phase represents a liquid phase, it's an error to return a gas-phase answer. More...

Protected Attributes inherited from SingleSpeciesTP
doublereal m_press
The current pressure of the solution (Pa). It gets initialized to 1 atm. More...

doublereal m_p0

double m_h0_RT
Dimensionless enthalpy at the (mtlast, m_p0) More...

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

double m_s0_R
Dimensionless entropy at the (mtlast, m_p0) More...

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

std::vector< const XML_Node * > m_speciesData
Vector of pointers to the species databases. More...

doublereal m_phi
Stored value of the electric potential for this phase. Units are Volts. More...

vector_fp m_lambdaRRT
Vector of element potentials. Length equal to number of elements. More...

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

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

int m_ssConvention
Contains the standard state convention. More...

vector_fp xMol_Ref
Reference Mole Fraction Composition. More...

doublereal m_tlast
last value of the temperature processed by reference state More...

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

size_t m_kk
Number of species in the phase. More...

size_t m_ndim
Dimensionality of the phase. More...

vector_fp m_speciesComp
Atomic composition of the species. More...

vector_fp m_speciesSize
Vector of species sizes. More...

vector_fp m_speciesCharge
Vector of species charges. length m_kk. More...

std::map< std::string, shared_ptr< Species > > m_species

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

## Detailed Description

Class for single-component water.

This is designed to cover just the liquid part 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.

## Instantiation of the Class

The constructor for this phase is NOT located in the default ThermoFactory for Cantera. However, a new WaterSSTP object may be created by the following code snippets, combined with an XML file given in the XML example section.

or

XML_Node *xm = get_XML_NameID("phase", "waterSSTPphase.xml#water", 0);

or by the following call to importPhase():

XML_Node *xm = get_XML_NameID("phase", "waterSSTPphase.xml#water", 0);
importPhase(*xm, &water);

## XML Example

An example of an XML Element named phase setting up a WaterSSTP object with id "water" is given below.

<!-- phase water -->
<phase dim="3" id="water">
<elementArray datasrc="elements.xml">O H </elementArray>
<speciesArray datasrc="#species_data">H2O</speciesArray>
<state>
<temperature units="K">300.0</temperature>
<pressure units="Pa">101325.0</pressure>
</state>
<thermo model="PureLiquidWater"/>
<kinetics model="none"/>
</phase>

Note the model "PureLiquidWater" indicates the usage of the WaterSSTP object.

Definition at line 114 of file WaterSSTP.h.

## Constructor & Destructor Documentation

Base constructor.

Definition at line 18 of file WaterSSTP.cpp.

 WaterSSTP ( const std::string & inputFile, const std::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 27 of file WaterSSTP.cpp.

References ThermoPhase::initThermoFile().

 WaterSSTP ( XML_Node & phaseRef, const std::string & id = "" )
explicit

Full constructor for a water phase.

Parameters
 phaseRef XML node referencing the water phase. id string id of the phase name

Definition at line 37 of file WaterSSTP.cpp.

References Cantera::importPhase().

## ◆ duplMyselfAsThermoPhase()

 ThermoPhase * duplMyselfAsThermoPhase ( ) const
virtual

Duplication routine for objects which inherit from ThermoPhase.

This virtual routine can be used to duplicate ThermoPhase objects inherited from ThermoPhase even if the application only has a pointer to ThermoPhase to work with.

These routines are basically wrappers around the derived copy constructor.

Deprecated:
To be removed after Cantera 2.3 for all classes derived from ThermoPhase.

Reimplemented from SingleSpeciesTP.

Definition at line 76 of file WaterSSTP.cpp.

## ◆ eosType()

 virtual int eosType ( ) const
inlinevirtual

Returns the equation of state type flag.

This is a modified base class. Therefore, if not overridden in derived classes, this call will throw an exception.

Deprecated:
To be removed after Cantera 2.3.

Reimplemented from SingleSpeciesTP.

Definition at line 138 of file WaterSSTP.h.

References Cantera::warn_deprecated().

## ◆ type()

 virtual std::string type ( ) const
inlinevirtual

String indicating the thermodynamic model implemented.

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

Reimplemented from SingleSpeciesTP.

Definition at line 143 of file WaterSSTP.h.

## ◆ cv_mole()

 doublereal cv_mole ( ) const
virtual

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

Reimplemented from SingleSpeciesTP.

Definition at line 189 of file WaterSSTP.cpp.

## ◆ pressure()

 doublereal pressure ( ) const
virtual

Return the thermodynamic pressure (Pa).

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

Reimplemented from ThermoPhase.

Definition at line 301 of file WaterSSTP.cpp.

## ◆ setPressure()

 void setPressure ( doublereal p )
virtual

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

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

Parameters
 p input Pressure (Pa)

Reimplemented from ThermoPhase.

Definition at line 306 of file WaterSSTP.cpp.

## ◆ isothermalCompressibility()

 doublereal isothermalCompressibility ( ) const
virtual

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 322 of file WaterSSTP.cpp.

## ◆ thermalExpansionCoeff()

 doublereal thermalExpansionCoeff ( ) const
virtual

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 327 of file WaterSSTP.cpp.

## ◆ dthermalExpansionCoeffdT()

 doublereal dthermalExpansionCoeffdT ( ) const
virtual

Return the derivative of the volumetric thermal expansion coefficient.

Units: 1/K2.

Definition at line 332 of file WaterSSTP.cpp.

## ◆ getStandardChemPotentials()

 void getStandardChemPotentials ( doublereal * mu ) const
virtual

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 176 of file WaterSSTP.cpp.

## ◆ getGibbs_RT()

 void getGibbs_RT ( doublereal * grt ) const
virtual

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

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

Reimplemented from ThermoPhase.

Definition at line 168 of file WaterSSTP.cpp.

## ◆ getEnthalpy_RT()

 void getEnthalpy_RT ( doublereal * hrt ) const
virtual

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 153 of file WaterSSTP.cpp.

## ◆ getEntropy_R()

 void getEntropy_R ( doublereal * sr ) const
virtual

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 163 of file WaterSSTP.cpp.

## ◆ getCp_R()

 void getCp_R ( doublereal * cpr ) const
virtual

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

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

Reimplemented from ThermoPhase.

Definition at line 184 of file WaterSSTP.cpp.

## ◆ getIntEnergy_RT()

 void getIntEnergy_RT ( doublereal * urt ) const
virtual

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 158 of file WaterSSTP.cpp.

## ◆ getEnthalpy_RT_ref()

 void getEnthalpy_RT_ref ( doublereal * hrt ) const
virtual

All functions in this group need to be overridden, because the m_spthermo MultiSpeciesThermo function is not adequate for the real equation of state.

Reimplemented from SingleSpeciesTP.

Definition at line 194 of file WaterSSTP.cpp.

## ◆ getGibbs_RT_ref()

 void getGibbs_RT_ref ( doublereal * grt ) const
virtual

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

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

Reimplemented from SingleSpeciesTP.

Definition at line 213 of file WaterSSTP.cpp.

## ◆ getGibbs_ref()

 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.

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

Reimplemented from SingleSpeciesTP.

Definition at line 233 of file WaterSSTP.cpp.

## ◆ getEntropy_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 each species.

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

Reimplemented from SingleSpeciesTP.

Definition at line 241 of file WaterSSTP.cpp.

## ◆ getCp_R_ref()

 void getCp_R_ref ( doublereal * cprt ) const
virtual

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

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

Reimplemented from SingleSpeciesTP.

Definition at line 263 of file WaterSSTP.cpp.

## ◆ getStandardVolumes_ref()

 void getStandardVolumes_ref ( doublereal * vol ) const
virtual

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 283 of file WaterSSTP.cpp.

## ◆ critTemperature()

 doublereal critTemperature ( ) const
virtual

Critical temperature (K).

Reimplemented from ThermoPhase.

Definition at line 349 of file WaterSSTP.cpp.

## ◆ critPressure()

 doublereal critPressure ( ) const
virtual

Critical pressure (Pa).

Reimplemented from ThermoPhase.

Definition at line 354 of file WaterSSTP.cpp.

## ◆ critDensity()

 doublereal critDensity ( ) const
virtual

Critical density (kg/m3).

Reimplemented from ThermoPhase.

Definition at line 359 of file WaterSSTP.cpp.

## ◆ satPressure()

 doublereal satPressure ( doublereal t )
virtual

Return the saturation pressure given the temperature.

Parameters
 t Temperature (Kelvin)

Reimplemented from ThermoPhase.

Definition at line 376 of file WaterSSTP.cpp.

## ◆ compatibleWithMultiPhase()

 virtual bool compatibleWithMultiPhase ( ) const
inlinevirtual

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 199 of file WaterSSTP.h.

## ◆ vaporFraction()

 doublereal vaporFraction ( ) const
virtual

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 384 of file WaterSSTP.cpp.

## ◆ setTemperature()

 void setTemperature ( const doublereal temp )
virtual

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 364 of file WaterSSTP.cpp.

## ◆ setDensity()

 void setDensity ( const doublereal dens )
virtual

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 370 of file WaterSSTP.cpp.

## ◆ initThermoXML()

 void initThermoXML ( XML_Node & phaseNode, const std::string & id )
virtual

Import and initialize a ThermoPhase object using an XML tree.

Here we read extra information about the XML description of a phase. Regular information about elements and species and their reference state thermodynamic information have already been read at this point. For example, we do not need to call this function for ideal gas equations of state. This function is called from importPhase() after the elements and the species are initialized with default ideal solution level data.

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

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

Reimplemented from ThermoPhase.

Definition at line 81 of file WaterSSTP.cpp.

## ◆ setParametersFromXML()

 void setParametersFromXML ( const XML_Node & eosdata )
virtual

Set equation of state parameter values from XML entries.

This method is called by function importPhase() 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 initialized with elements and/or species.

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

Reimplemented from ThermoPhase.

Definition at line 148 of file WaterSSTP.cpp.

References XML_Node::_require().

## ◆ getWater()

 WaterPropsIAPWS* getWater ( )
inline

Get a pointer to a changeable WaterPropsIAPWS object.

Definition at line 233 of file WaterSSTP.h.

Referenced by WaterTransport::initTP().

## ◆ getWaterProps()

 WaterProps* getWaterProps ( )
inline

Get a pointer to a changeable WaterPropsIAPWS object.

Definition at line 238 of file WaterSSTP.h.

Referenced by WaterTransport::initTP().

## ◆ _updateThermo()

 void _updateThermo ( ) const
protected

This internal routine must be overridden because it is not applicable.

## ◆ m_sub

 WaterPropsIAPWS m_sub
mutableprivate

WaterPropsIAPWS that calculates the real properties of water.

Definition at line 251 of file WaterSSTP.h.

## ◆ m_waterProps

 std::unique_ptr 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 259 of file WaterSSTP.h.

## ◆ m_mw

 doublereal m_mw
private

Molecular weight of Water -> Cantera assumption.

Definition at line 262 of file WaterSSTP.h.

## ◆ EW_Offset

 doublereal EW_Offset
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 269 of file WaterSSTP.h.

## ◆ SW_Offset

 doublereal SW_Offset
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 276 of file WaterSSTP.h.

private

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

Definition at line 279 of file WaterSSTP.h.

## ◆ m_allowGasPhase

 bool m_allowGasPhase
private

Since this phase represents a liquid phase, it's 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 287 of file WaterSSTP.h.

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