Cantera
3.1.0a1
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Class for single-component water. More...
#include <WaterSSTP.h>
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.
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:
(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)
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. More... | |
string | type () const override |
String indicating the thermodynamic model implemented. More... | |
string | phaseOfMatter () const override |
String indicating the mechanical phase of the matter in this Phase. More... | |
double | critTemperature () const override |
Critical temperature (K). More... | |
double | critPressure () const override |
Critical pressure (Pa). More... | |
double | critDensity () const override |
Critical density (kg/m3). More... | |
double | satPressure (double t) override |
Return the saturation pressure given the temperature. More... | |
bool | compatibleWithMultiPhase () const override |
Indicates whether this phase type can be used with class MultiPhase for equilibrium calculations. More... | |
double | vaporFraction () const override |
Return the fraction of vapor at the current conditions. More... | |
void | setTemperature (const double temp) override |
Set the temperature of the phase. More... | |
void | setDensity (const double dens) override |
Set the density of the phase. More... | |
void | initThermo () override |
Initialize the ThermoPhase object after all species have been set up. More... | |
WaterPropsIAPWS * | getWater () |
Get a pointer to a changeable WaterPropsIAPWS object. More... | |
WaterProps * | getWaterProps () |
Get a pointer to a changeable WaterPropsIAPWS object. More... | |
void | _allowGasPhase (bool flag) |
Switch that enables calculations in the gas phase. More... | |
Molar Thermodynamic Properties of the Solution | |
double | cv_mole () const override |
Molar heat capacity at constant volume. Units: J/kmol/K. More... | |
Mechanical Equation of State Properties | |
double | pressure () const override |
Return the thermodynamic pressure (Pa). More... | |
void | setPressure (double p) override |
Set the internally stored pressure (Pa) at constant temperature and composition. More... | |
double | isothermalCompressibility () const override |
Returns the isothermal compressibility. Units: 1/Pa. More... | |
double | thermalExpansionCoeff () const override |
Return the volumetric thermal expansion coefficient. Units: 1/K. More... | |
double | dthermalExpansionCoeffdT () const |
Return the derivative of the volumetric thermal expansion coefficient. More... | |
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. More... | |
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. More... | |
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. More... | |
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. More... | |
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. More... | |
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. More... | |
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. More... | |
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. More... | |
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. More... | |
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. More... | |
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. More... | |
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. More... | |
Public Member Functions inherited from SingleSpeciesTP | |
SingleSpeciesTP ()=default | |
Base empty constructor. More... | |
bool | isPure () const override |
Return whether phase represents a pure (single species) substance. More... | |
bool | addSpecies (shared_ptr< Species > spec) override |
Add a Species to this Phase. More... | |
double | enthalpy_mole () const override |
Molar enthalpy. Units: J/kmol. More... | |
double | intEnergy_mole () const override |
Molar internal energy. Units: J/kmol. More... | |
double | entropy_mole () const override |
Molar entropy. Units: J/kmol/K. More... | |
double | gibbs_mole () const override |
Molar Gibbs function. Units: J/kmol. More... | |
double | cp_mole () const override |
Molar heat capacity at constant pressure. Units: J/kmol/K. More... | |
void | getActivities (double *a) const override |
Get the array of non-dimensional activities at the current solution temperature, pressure, and solution concentration. More... | |
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. More... | |
void | getChemPotentials (double *mu) const override |
Get the array of chemical potentials. More... | |
void | getPartialMolarEnthalpies (double *hbar) const override |
Get the species partial molar enthalpies. Units: J/kmol. More... | |
void | getPartialMolarIntEnergies (double *ubar) const override |
Get the species partial molar internal energies. Units: J/kmol. More... | |
void | getPartialMolarEntropies (double *sbar) const override |
Get the species partial molar entropy. Units: J/kmol K. More... | |
void | getPartialMolarCp (double *cpbar) const override |
Get the species partial molar Heat Capacities. Units: J/ kmol /K. More... | |
void | getPartialMolarVolumes (double *vbar) const override |
Get the species partial molar volumes. Units: m^3/kmol. More... | |
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. More... | |
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. More... | |
void | setMassFractions (const double *const y) override |
Mass fractions are fixed, with Y[0] = 1.0. More... | |
void | setMoleFractions (const double *const x) override |
Mole fractions are fixed, with x[0] = 1.0. More... | |
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. More... | |
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). More... | |
void | setState_SP (double s, double p, double tol=1e-9) override |
Set the specific entropy (J/kg/K) and pressure (Pa). More... | |
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). More... | |
Public Member Functions inherited from ThermoPhase | |
ThermoPhase ()=default | |
Constructor. More... | |
double | RT () const |
Return the Gas Constant multiplied by the current temperature. More... | |
double | equivalenceRatio () const |
Compute the equivalence ratio for the current mixture from available oxygen and required oxygen. More... | |
virtual bool | isIdeal () const |
Boolean indicating whether phase is ideal. More... | |
virtual double | refPressure () const |
Returns the reference pressure in Pa. More... | |
virtual double | minTemp (size_t k=npos) const |
Minimum temperature for which the thermodynamic data for the species or phase are valid. More... | |
double | 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 double 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 double | 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... | |
virtual double | soundSpeed () const |
Return the speed of sound. Units: m/s. More... | |
void | setElectricPotential (double v) |
Set the electric potential of this phase (V). More... | |
double | 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 Units | standardConcentrationUnits () const |
Returns the units of the "standard concentration" for this phase. More... | |
virtual void | getActivityConcentrations (double *c) const |
This method returns an array of generalized concentrations. More... | |
virtual double | standardConcentration (size_t k=0) const |
Return the standard concentration for the kth species. More... | |
virtual double | logStandardConc (size_t k=0) const |
Natural logarithm of the standard concentration of the kth species. More... | |
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. More... | |
void | getElectrochemPotentials (double *mu) const |
Get the species electrochemical potentials. More... | |
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. More... | |
double | enthalpy_mass () const |
Specific enthalpy. Units: J/kg. More... | |
double | intEnergy_mass () const |
Specific internal energy. Units: J/kg. More... | |
double | entropy_mass () const |
Specific entropy. Units: J/kg/K. More... | |
double | gibbs_mass () const |
Specific Gibbs function. Units: J/kg. More... | |
double | cp_mass () const |
Specific heat at constant pressure. Units: J/kg/K. More... | |
double | cv_mass () const |
Specific heat at constant volume. Units: J/kg/K. More... | |
virtual void | setState_TPX (double t, double p, const double *x) |
Set the temperature (K), pressure (Pa), and mole fractions. More... | |
virtual void | setState_TPX (double t, double p, const Composition &x) |
Set the temperature (K), pressure (Pa), and mole fractions. More... | |
virtual void | setState_TPX (double t, double p, const string &x) |
Set the temperature (K), pressure (Pa), and mole fractions. More... | |
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. More... | |
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. More... | |
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. More... | |
virtual void | setState_TP (double t, double p) |
Set the temperature (K) and pressure (Pa) 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_DP (double rho, double p) |
Set the density (kg/m**3) and pressure (Pa) at constant composition. More... | |
virtual void | setState (const AnyMap &state) |
Set the state using an AnyMap containing any combination of properties supported by the thermodynamic model. More... | |
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) More... | |
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) More... | |
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) More... | |
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. More... | |
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. More... | |
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. More... | |
void | setEquivalenceRatio (double phi, const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar) |
Set the mixture composition according to the equivalence ratio. More... | |
void | setEquivalenceRatio (double phi, const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar) |
Set the mixture composition according to the equivalence ratio. More... | |
void | setEquivalenceRatio (double phi, const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar) |
Set the mixture composition according to the equivalence ratio. More... | |
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. More... | |
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. More... | |
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. More... | |
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. More... | |
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. More... | |
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. More... | |
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. More... | |
virtual void | setToEquilState (const double *mu_RT) |
This method is used by the ChemEquil equilibrium solver. More... | |
virtual double | critVolume () const |
Critical volume (m3/kmol). More... | |
virtual double | critCompressibility () const |
Critical compressibility (unitless). More... | |
virtual double | satTemperature (double p) const |
Return the saturation temperature given the pressure. More... | |
virtual void | setState_Tsat (double t, double x) |
Set the state to a saturated system at a particular temperature. More... | |
virtual void | setState_Psat (double p, double x) |
Set the state to a saturated system at a particular pressure. More... | |
void | setState_TPQ (double T, double P, double Q) |
Set the temperature, pressure, and vapor fraction (quality). More... | |
bool | addSpecies (shared_ptr< Species > spec) override |
Add a Species to this Phase. More... | |
void | modifySpecies (size_t k, shared_ptr< Species > spec) override |
Modify the thermodynamic data associated with a species. More... | |
virtual MultiSpeciesThermo & | speciesThermo (int k=-1) |
Return a changeable reference to the calculation manager for species reference-state thermodynamic properties. More... | |
virtual const MultiSpeciesThermo & | speciesThermo (int k=-1) const |
void | initThermoFile (const string &inputFile, const string &id) |
Initialize a ThermoPhase object using an input file. More... | |
virtual void | setParameters (const AnyMap &phaseNode, const AnyMap &rootNode=AnyMap()) |
Set equation of state parameters from an AnyMap phase description. More... | |
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. More... | |
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. More... | |
const AnyMap & | input () const |
Access input data associated with the phase description. More... | |
AnyMap & | input () |
void | invalidateCache () override |
Invalidate any cached values which are normally updated only when a change in state is detected. More... | |
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. More... | |
virtual void | getdlnActCoeffdlnX_diag (double *dlnActCoeffdlnX_diag) const |
Get the array of ln mole fraction derivatives of the log activity coefficients - diagonal component only. More... | |
virtual void | getdlnActCoeffdlnN_diag (double *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, double *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, 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 More... | |
Public Member Functions inherited from Phase | |
Phase ()=default | |
Default constructor. More... | |
Phase (const Phase &)=delete | |
Phase & | operator= (const Phase &)=delete |
virtual bool | hasPhaseTransition () const |
Return whether phase represents a substance with phase transitions. More... | |
virtual bool | isCompressible () const |
Return whether phase represents a compressible substance. More... | |
virtual map< string, size_t > | nativeState () const |
Return a map of properties defining the native state of a substance. More... | |
string | nativeMode () const |
Return string acronym representing the native state of a Phase. More... | |
virtual vector< string > | fullStates () const |
Return a vector containing full states defining a phase. More... | |
virtual vector< string > | partialStates () const |
Return a vector of settable partial property sets within a phase. More... | |
virtual size_t | stateSize () const |
Return size of vector defining internal state of the phase. More... | |
void | saveState (vector< double > &state) const |
Save the current internal state of the phase. More... | |
virtual void | saveState (size_t lenstate, double *state) const |
Write to array 'state' the current internal state. More... | |
void | restoreState (const vector< double > &state) |
Restore a state saved on a previous call to saveState. More... | |
virtual void | restoreState (size_t lenstate, const double *state) |
Restore the state of the phase from a previously saved state vector. More... | |
double | molecularWeight (size_t k) const |
Molecular weight of species k . More... | |
void | getMolecularWeights (double *weights) const |
Copy the vector of molecular weights into array weights. More... | |
const vector< double > & | molecularWeights () const |
Return a const reference to the internal vector of molecular weights. More... | |
const vector< double > & | inverseMolecularWeights () const |
Return a const reference to the internal vector of molecular weights. More... | |
void | getCharges (double *charges) const |
Copy the vector of species charges into array charges. More... | |
virtual void | setMolesNoTruncate (const double *const N) |
Set the state of the object with moles in [kmol]. More... | |
double | elementalMassFraction (const size_t m) const |
Elemental mass fraction of element m. More... | |
double | elementalMoleFraction (const size_t m) const |
Elemental mole fraction of element m. More... | |
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. More... | |
double | 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... | |
virtual bool | ready () const |
Returns a bool indicating whether the object is ready for use. More... | |
int | stateMFNumber () const |
Return the State Mole Fraction Number. More... | |
bool | caseSensitiveSpecies () const |
Returns true if case sensitive species names are enforced. More... | |
void | setCaseSensitiveSpecies (bool cflag=true) |
Set flag that determines whether case sensitive species are enforced in look-up operations, for example speciesIndex. More... | |
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. More... | |
void | massFractionsToMoleFractions (const double *Y, double *X) const |
Converts a mixture composition from mole fractions to mass fractions. More... | |
void | moleFractionsToMassFractions (const double *X, double *Y) const |
Converts a mixture composition from mass fractions to mole fractions. More... | |
string | name () const |
Return the name of the phase. More... | |
void | setName (const string &nm) |
Sets the string name for the phase. More... | |
string | elementName (size_t m) const |
Name of the element with index m. More... | |
size_t | elementIndex (const string &name) const |
Return the index of element named 'name'. More... | |
const vector< string > & | elementNames () const |
Return a read-only reference to the vector of element names. More... | |
double | atomicWeight (size_t m) const |
Atomic weight of element m. More... | |
double | 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< double > & | atomicWeights () 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... | |
double | nAtoms (size_t k, size_t m) const |
Number of atoms of element m in species k . More... | |
size_t | speciesIndex (const string &name) const |
Returns the index of a species named 'name' within the Phase object. More... | |
string | speciesName (size_t k) const |
Name of the species with index k. More... | |
const vector< 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 Composition &xMap) |
Set the species mole fractions by name. More... | |
void | setMoleFractionsByName (const string &x) |
Set the mole fractions of a group of species by name. More... | |
void | setMassFractionsByName (const Composition &yMap) |
Set the species mass fractions by name. More... | |
void | setMassFractionsByName (const string &x) |
Set the species mass fractions by name. More... | |
void | setState_TD (double t, double rho) |
Set the internally stored temperature (K) and density (kg/m^3) More... | |
Composition | getMoleFractionsByName (double threshold=0.0) const |
Get the mole fractions by name. More... | |
double | moleFraction (size_t k) const |
Return the mole fraction of a single species. More... | |
double | moleFraction (const string &name) const |
Return the mole fraction of a single species. More... | |
Composition | getMassFractionsByName (double threshold=0.0) const |
Get the mass fractions by name. More... | |
double | massFraction (size_t k) const |
Return the mass fraction of a single species. More... | |
double | massFraction (const string &name) const |
Return the mass fraction of a single species. More... | |
void | getMoleFractions (double *const x) const |
Get the species mole fraction vector. More... | |
virtual void | setMoleFractions_NoNorm (const double *const x) |
Set the mole fractions to the specified values without normalizing. More... | |
void | getMassFractions (double *const y) const |
Get the species mass fractions. More... | |
const double * | massFractions () const |
Return a const pointer to the mass fraction array. More... | |
virtual void | setMassFractions_NoNorm (const double *const y) |
Set the mass fractions to the specified values without normalizing. More... | |
virtual void | getConcentrations (double *const c) const |
Get the species concentrations (kmol/m^3). More... | |
virtual double | concentration (const size_t k) const |
Concentration of species k. More... | |
virtual void | setConcentrations (const double *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... | |
double | temperature () const |
Temperature (K). More... | |
virtual double | electronTemperature () const |
Electron Temperature (K) More... | |
virtual double | density () const |
Density (kg/m^3). More... | |
virtual double | molarDensity () const |
Molar density (kmol/m^3). More... | |
virtual double | molarVolume () const |
Molar volume (m^3/kmol). More... | |
virtual void | setElectronTemperature (double etemp) |
Set the internally stored electron temperature of the phase (K). More... | |
double | mean_X (const double *const Q) const |
Evaluate the mole-fraction-weighted mean of an array Q. More... | |
double | mean_X (const vector< double > &Q) const |
Evaluate the mole-fraction-weighted mean of an array Q. More... | |
double | meanMolecularWeight () const |
The mean molecular weight. Units: (kg/kmol) More... | |
double | sum_xlogx () const |
Evaluate \( \sum_k X_k \ln X_k \). More... | |
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. More... | |
void | addSpeciesAlias (const string &name, const string &alias) |
Add a species alias (that is, a user-defined alternative species name). More... | |
virtual vector< string > | findIsomers (const Composition &compMap) const |
Return a vector with isomers names matching a given composition map. More... | |
virtual vector< string > | findIsomers (const string &comp) const |
Return a vector with isomers names matching a given composition string. More... | |
shared_ptr< Species > | species (const string &name) const |
Return the Species object for the named species. More... | |
shared_ptr< Species > | species (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... | |
void | addUndefinedElements () |
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 |
This routine must be overridden because it is not applicable. More... | |
Protected Member Functions inherited from SingleSpeciesTP | |
void | _updateThermo () const |
This internal routine calculates new species Cp0, H0, and S0 whenever the temperature has changed. More... | |
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. More... | |
Protected Member Functions inherited from Phase | |
void | assertCompressible (const string &setter) const |
Ensure that phase is compressible. More... | |
void | assignDensity (const double density_) |
Set the internally stored constant density (kg/m^3) of the phase. More... | |
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... | |
unique_ptr< WaterProps > | m_waterProps |
Pointer to the WaterProps object. More... | |
double | m_mw = 0.0 |
Molecular weight of Water -> Cantera assumption. More... | |
double | EW_Offset = 0.0 |
Offset constants used to obtain consistency with the NIST database. More... | |
double | SW_Offset = 0.0 |
Offset constant used to obtain consistency with NIST convention. More... | |
bool | m_ready = false |
Boolean is true if object has been properly initialized for calculation. More... | |
bool | m_allowGasPhase = false |
Since this phase represents a liquid (or supercritical) phase, it is an error to return a gas-phase answer. More... | |
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. More... | |
double | m_p0 = OneAtm |
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 | |
MultiSpeciesThermo | m_spthermo |
Pointer to the calculation manager for species reference-state thermodynamic properties. More... | |
AnyMap | m_input |
Data supplied via setParameters. More... | |
double | m_phi = 0.0 |
Stored value of the electric potential for this phase. Units are Volts. More... | |
bool | m_chargeNeutralityNecessary = false |
Boolean indicating whether a charge neutrality condition is a necessity. More... | |
int | m_ssConvention = cSS_CONVENTION_TEMPERATURE |
Contains the standard state convention. More... | |
double | m_tlast = 0.0 |
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 = 0 |
Number of species in the phase. More... | |
size_t | m_ndim = 3 |
Dimensionality of the phase. More... | |
vector< double > | m_speciesComp |
Atomic composition of the species. More... | |
vector< double > | m_speciesCharge |
Vector of species charges. length m_kk. More... | |
map< string, shared_ptr< Species > > | m_species |
UndefElement::behavior | m_undefinedElementBehavior = UndefElement::add |
Flag determining behavior when adding species with an undefined element. More... | |
bool | m_caseSensitiveSpecies = false |
Flag determining whether case sensitive species names are enforced. More... | |
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explicit |
Full constructor for a water phase.
inputFile | String name of the input file |
id | string id of the phase name |
Definition at line 16 of file WaterSSTP.cpp.
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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.
Reimplemented from SingleSpeciesTP.
Definition at line 78 of file WaterSSTP.h.
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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.
Reimplemented from ThermoPhase.
Definition at line 21 of file WaterSSTP.cpp.
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overridevirtual |
Molar heat capacity at constant volume. Units: J/kmol/K.
Reimplemented from SingleSpeciesTP.
Definition at line 126 of file WaterSSTP.cpp.
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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.
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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.
p | input Pressure (Pa) |
Reimplemented from Phase.
Definition at line 243 of file WaterSSTP.cpp.
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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.
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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.
double dthermalExpansionCoeffdT | ( | ) | const |
Return the derivative of the volumetric thermal expansion coefficient.
Units: 1/K2.
Definition at line 277 of file WaterSSTP.cpp.
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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
mu | Output vector of chemical potentials. Length: m_kk. |
Reimplemented from ThermoPhase.
Definition at line 112 of file WaterSSTP.cpp.
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overridevirtual |
Get the nondimensional Gibbs functions for the species in their standard states at the current T and P of the solution.
grt | Output vector of nondimensional standard state Gibbs free energies. Length: m_kk. |
Reimplemented from ThermoPhase.
Definition at line 103 of file WaterSSTP.cpp.
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overridevirtual |
Get the nondimensional Enthalpy functions for the species at their standard states at the current T and P of the solution.
hrt | Output vector of nondimensional standard state enthalpies. Length: m_kk. |
Reimplemented from ThermoPhase.
Definition at line 88 of file WaterSSTP.cpp.
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overridevirtual |
Get the array of nondimensional Entropy functions for the standard state species at the current T and P of the solution.
sr | Output vector of nondimensional standard state entropies. Length: m_kk. |
Reimplemented from ThermoPhase.
Definition at line 98 of file WaterSSTP.cpp.
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overridevirtual |
Get the nondimensional Heat Capacities at constant pressure for the species standard states at the current T and P of the solution.
cpr | Output vector of nondimensional standard state heat capacities. Length: m_kk. |
Reimplemented from ThermoPhase.
Definition at line 121 of file WaterSSTP.cpp.
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overridevirtual |
Returns the vector of nondimensional Internal Energies of the standard state species at the current T and P of the solution.
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.
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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.
hrt | Output vector containing the nondimensional reference state enthalpies. Length: m_kk. |
Reimplemented from SingleSpeciesTP.
Definition at line 131 of file WaterSSTP.cpp.
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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.
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.
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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.
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.
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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.
er | Output vector containing the nondimensional reference state entropies. Length: m_kk. |
Reimplemented from SingleSpeciesTP.
Definition at line 178 of file WaterSSTP.cpp.
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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.
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.
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overridevirtual |
Get the molar volumes of the species reference states at the current T and P_ref of the solution.
units = m^3 / kmol
vol | Output vector containing the standard state volumes. Length: m_kk. |
Reimplemented from ThermoPhase.
Definition at line 220 of file WaterSSTP.cpp.
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overridevirtual |
Critical temperature (K).
Reimplemented from ThermoPhase.
Definition at line 294 of file WaterSSTP.cpp.
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overridevirtual |
Critical pressure (Pa).
Reimplemented from ThermoPhase.
Definition at line 299 of file WaterSSTP.cpp.
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overridevirtual |
Critical density (kg/m3).
Reimplemented from ThermoPhase.
Definition at line 304 of file WaterSSTP.cpp.
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overridevirtual |
Return the saturation pressure given the temperature.
t | Temperature (Kelvin) |
Reimplemented from ThermoPhase.
Definition at line 326 of file WaterSSTP.cpp.
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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.
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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.
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overridevirtual |
Set the temperature of the phase.
The density and composition of the phase is constant during this operator.
temp | Temperature (Kelvin) |
Reimplemented from Phase.
Definition at line 309 of file WaterSSTP.cpp.
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overridevirtual |
Set the density of the phase.
The temperature and composition of the phase is constant during this operator.
dens | value of the density in kg m-3 |
Reimplemented from Phase.
Definition at line 320 of file WaterSSTP.cpp.
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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.
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inline |
Get a pointer to a changeable WaterPropsIAPWS object.
Definition at line 168 of file WaterSSTP.h.
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inline |
Get a pointer to a changeable WaterPropsIAPWS object.
Definition at line 173 of file WaterSSTP.h.
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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.
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protected |
This routine must be overridden because it is not applicable.
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mutableprivate |
WaterPropsIAPWS that calculates the real properties of water.
Definition at line 192 of file WaterSSTP.h.
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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.
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private |
Molecular weight of Water -> Cantera assumption.
Definition at line 203 of file WaterSSTP.h.
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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.
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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.
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private |
Boolean is true if object has been properly initialized for calculation.
Definition at line 220 of file WaterSSTP.h.
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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.