Cantera  2.5.1
Public Member Functions | List of all members
PureFluidPhase Class Reference

This phase object consists of a single component that can be a gas, a liquid, a mixed gas-liquid fluid, or a fluid beyond its critical point. More...

#include <PureFluidPhase.h>

Inheritance diagram for PureFluidPhase:
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Collaboration diagram for PureFluidPhase:
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Public Member Functions

 PureFluidPhase ()
 Empty Base Constructor. More...
 
virtual std::string type () const
 String indicating the thermodynamic model implemented. More...
 
virtual std::string phaseOfMatter () const
 String indicating the mechanical phase of the matter in this Phase. More...
 
void setSubstance (const std::string &name)
 Set the name of the TPX substance to use for the equation of state. More...
 
virtual bool isPure () const
 Return whether phase represents a pure (single species) substance. More...
 
virtual bool hasPhaseTransition () const
 Return whether phase represents a substance with phase transitions. More...
 
virtual std::vector< std::string > fullStates () const
 Return a vector containing full states defining a phase. More...
 
virtual std::vector< std::string > partialStates () const
 Return a vector of settable partial property sets within a phase. More...
 
virtual double minTemp (size_t k=npos) const
 Minimum temperature for which the thermodynamic data for the species or phase are valid. More...
 
virtual double maxTemp (size_t k=npos) const
 Maximum temperature for which the thermodynamic data for the species are valid. More...
 
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 doublereal cv_mole () const
 Molar heat capacity at constant volume. Units: J/kmol/K. More...
 
virtual doublereal pressure () const
 Return the thermodynamic pressure (Pa). More...
 
virtual void setPressure (doublereal p)
 sets the thermodynamic pressure (Pa). More...
 
virtual void setTemperature (const double T)
 Set the internally stored temperature of the phase (K). More...
 
virtual void setDensity (const double rho)
 Set the internally stored density (kg/m^3) of the phase. More...
 
virtual void getChemPotentials (doublereal *mu) const
 Get the species chemical potentials. Units: J/kmol. More...
 
virtual void getPartialMolarEnthalpies (doublereal *hbar) const
 Returns an array of partial molar enthalpies for the species in the mixture. More...
 
virtual void getPartialMolarEntropies (doublereal *sbar) const
 Returns an array of partial molar entropies of the species in the solution. More...
 
virtual void getPartialMolarIntEnergies (doublereal *ubar) const
 Return an array of partial molar internal energies for the species in the mixture. More...
 
virtual void getPartialMolarCp (doublereal *cpbar) const
 Return an array of partial molar heat capacities for the species in the mixture. More...
 
virtual void getPartialMolarVolumes (doublereal *vbar) const
 Return an array of partial molar volumes for the species in the mixture. More...
 
virtual Units standardConcentrationUnits () const
 Returns the units of the "standard concentration" for this phase. 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 void getActivities (doublereal *a) const
 Get the array of non-dimensional activities at the current solution temperature, pressure, and solution concentration. 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...
 
tpx::SubstanceTPX_Substance ()
 Returns a reference to the substance object. More...
 
Properties of the Standard State of the Species in the Solution
virtual void getStandardChemPotentials (doublereal *mu) const
 
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 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...
 
Thermodynamic Values for the Species Reference States
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...
 
Setting the State

These methods set all or part of the thermodynamic state.

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_SV (double s, double v, double tol=1e-9)
 Set the specific entropy (J/kg/K) 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_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...
 
Critical State Properties
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...
 
- Public Member Functions inherited from ThermoPhase
 ThermoPhase ()
 Constructor. More...
 
virtual doublereal refPressure () const
 Returns the reference pressure in Pa. 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...
 
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 doublereal logStandardConc (size_t k=0) const
 Natural logarithm of the standard concentration of the kth species. 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 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...
 
virtual void getChemPotentials_RT (doublereal *mu) const
 Get the array of non-dimensional species chemical potentials These are partial molar Gibbs free energies. More...
 
void getElectrochemPotentials (doublereal *mu) const
 Get the species electrochemical potentials. 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 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...
 
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 getStandardVolumes (doublereal *vol) const
 Get the molar volumes of the species standard states at the current T and P of the solution. 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 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...
 
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...
 
doublereal RT () const
 Return the Gas Constant multiplied by the current temperature. 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_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...
 
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 std::string &fuelComp, const std::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 compositionMap &fuelComp, const compositionMap &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 std::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 std::string &fuelComp, const std::string &oxComp, ThermoBasis basis=ThermoBasis::molar, const std::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 compositionMap &fuelComp, const compositionMap &oxComp, ThermoBasis basis=ThermoBasis::molar, const std::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 std::string &fuelComp, const std::string &oxComp, ThermoBasis basis=ThermoBasis::molar)
 Set the mixture composition according to the equivalence ratio. More...
 
void setEquivalenceRatio (double phi, const compositionMap &fuelComp, const compositionMap &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 std::string &fuelComp, const std::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 compositionMap &fuelComp, const compositionMap &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
 Compute the equivalence ratio for the current mixture from available oxygen and required oxygen. 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 *mu_RT)
 This method is used by the ChemEquil equilibrium solver. More...
 
virtual doublereal critVolume () const
 Critical volume (m3/kmol). More...
 
virtual doublereal critCompressibility () const
 Critical compressibility (unitless). More...
 
void setState_TPQ (double T, double P, double Q)
 Set the temperature, pressure, and vapor fraction (quality). More...
 
virtual bool addSpecies (shared_ptr< Species > spec)
 
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...
 
virtual MultiSpeciesThermospeciesThermo (int k=-1)
 Return a changeable reference to the calculation manager for species reference-state thermodynamic properties. More...
 
virtual const MultiSpeciesThermospeciesThermo (int k=-1) const
 
virtual void initThermoFile (const std::string &inputFile, const std::string &id)
 
virtual void initThermoXML (XML_Node &phaseNode, const std::string &id)
 Import and initialize a ThermoPhase object using an XML tree. 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 setParameters (const AnyMap &phaseNode, const AnyMap &rootNode=AnyMap())
 Set equation of state parameters from an AnyMap phase description. More...
 
const AnyMapinput () const
 Access input data associated with the phase description. More...
 
AnyMapinput ()
 
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 void reportCSV (std::ofstream &csvFile) const
 returns a summary of the state of the phase to a comma separated file. 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 std::string &fuelComp, const std::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 compositionMap &fuelComp, const compositionMap &oxComp, ThermoBasis basis=ThermoBasis::molar) const
 Compute the stoichiometric air to fuel ratio (kg oxidizer / kg fuel) given fuel and oxidizer compositions. More...
 
- Public Member Functions inherited from Phase
 Phase ()
 Default constructor. More...
 
 Phase (const Phase &)=delete
 
Phaseoperator= (const Phase &)=delete
 
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...
 
virtual bool isCompressible () const
 Return whether phase represents a compressible substance. More...
 
virtual std::map< std::string, size_t > nativeState () const
 Return a map of properties defining the native state of a substance. More...
 
virtual size_t stateSize () const
 Return size of vector defining internal state of the phase. More...
 
void saveState (vector_fp &state) const
 Save the current internal state of the phase. More...
 
virtual 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...
 
virtual 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...
 
void getCharges (double *charges) const
 Copy the vector of species charges into array charges. 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, e.g. More...
 
virtual void setRoot (std::shared_ptr< Solution > root)
 Set root Solution holding all phase information. More...
 
vector_fp getCompositionFromMap (const compositionMap &comp) const
 Converts a compositionMap 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...
 
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...
 
double moleFraction (size_t k) const
 Return the mole fraction of a single species. More...
 
double 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...
 
double massFraction (size_t k) const
 Return the mass fraction of a single species. More...
 
double massFraction (const std::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 (const double *const x)
 Set the mole fractions to the specified values. 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 (const double *const y)
 Set the mass fractions to the specified values and normalize them. More...
 
virtual void setMassFractions_NoNorm (const double *const y)
 Set the mass fractions to the specified values without normalizing. More...
 
void getConcentrations (double *const c) const
 Get the species concentrations (kmol/m^3). More...
 
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...
 
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 double * moleFractdivMMW () const
 Returns a const pointer to the start of the moleFraction/MW array. 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...
 
doublereal temperature () const
 Temperature (K). More...
 
virtual double density () const
 Density (kg/m^3). More...
 
double molarDensity () const
 Molar density (kmol/m^3). More...
 
double molarVolume () const
 Molar volume (m^3/kmol). More...
 
virtual void setMolarDensity (const double 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)
 Add an element. More...
 
void addSpeciesAlias (const std::string &name, const std::string &alias)
 Add a species alias (i.e. More...
 
virtual std::vector< std::string > findIsomers (const compositionMap &compMap) const
 Return a vector with isomers names matching a given composition map. More...
 
virtual std::vector< std::string > findIsomers (const std::string &comp) const
 Return a vector with isomers names matching a given composition string. More...
 
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...
 
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...
 

Saturation properties.

std::unique_ptr< tpx::Substancem_sub
 Pointer to the underlying tpx object Substance that does the work. More...
 
int m_subflag
 Int indicating the type of the fluid. More...
 
std::string m_tpx_name
 Name for this substance used by the TPX package. More...
 
doublereal m_mw
 Molecular weight of the substance (kg kmol-1) More...
 
bool m_verbose
 flag to turn on some printing. More...
 
virtual doublereal satTemperature (doublereal p) const
 Return the saturation temperature given the pressure. More...
 
virtual doublereal satPressure (doublereal t)
 Return the saturation pressure given the temperature. More...
 
virtual doublereal vaporFraction () const
 Return the fraction of vapor at the current conditions. 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 initThermo ()
 Initialize the ThermoPhase object after all species have been set up. More...
 
virtual void setParametersFromXML (const XML_Node &eosdata)
 Set equation of state parameter values from XML entries. More...
 
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 bool compatibleWithMultiPhase () const
 Indicates whether this phase type can be used with class MultiPhase for equilibrium calculations. More...
 
void Set (tpx::PropertyPair::type n, double x, double y) const
 Main call to the tpx level to set the state of the system. More...
 

Additional Inherited Members

- 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 assertCompressible (const std::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...
 
- 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...
 
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...
 
bool m_chargeNeutralityNecessary
 Boolean indicating whether a charge neutrality condition is a necessity. More...
 
int m_ssConvention
 Contains the standard state convention. 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_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...
 
bool m_caseSensitiveSpecies
 Flag determining whether case sensitive species names are enforced. More...
 

Detailed Description

This phase object consists of a single component that can be a gas, a liquid, a mixed gas-liquid fluid, or a fluid beyond its critical point.

The object inherits from ThermoPhase. However, it's built on top of the tpx package.

Definition at line 30 of file PureFluidPhase.h.

Constructor & Destructor Documentation

◆ PureFluidPhase()

Empty Base Constructor.

Definition at line 25 of file PureFluidPhase.cpp.

Member Function Documentation

◆ 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 ThermoPhase.

Definition at line 36 of file PureFluidPhase.h.

◆ phaseOfMatter()

std::string phaseOfMatter ( ) const
virtual

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

Options for the string are:

  • supercritical
  • gas
  • liquid
  • liquid-gas-mix

If the temperature or pressure are greater than the critical temperature or pressure, respectively, the mechanical phase is supercritical. If the underlying tpx::TwoPhase() returns True, the mechanical phase is liquid-gas-mix. If the temperature is greater than the saturation temperature at the current pressure, the mechanical phase is gas. Otherwise, the mechanical phase is liquid.

Reimplemented from ThermoPhase.

Definition at line 87 of file PureFluidPhase.cpp.

References PureFluidPhase::critPressure(), PureFluidPhase::critTemperature(), PureFluidPhase::m_sub, PureFluidPhase::pressure(), and Phase::temperature().

◆ setSubstance()

void setSubstance ( const std::string &  name)
inline

Set the name of the TPX substance to use for the equation of state.

This function should be called before initThermo().

Definition at line 59 of file PureFluidPhase.h.

References PureFluidPhase::m_tpx_name, and Phase::name().

Referenced by PureFluidPhase::initThermo().

◆ isPure()

virtual bool isPure ( ) const
inlinevirtual

Return whether phase represents a pure (single species) substance.

Reimplemented from Phase.

Definition at line 63 of file PureFluidPhase.h.

◆ hasPhaseTransition()

virtual bool hasPhaseTransition ( ) const
inlinevirtual

Return whether phase represents a substance with phase transitions.

Reimplemented from Phase.

Definition at line 67 of file PureFluidPhase.h.

◆ fullStates()

std::vector< std::string > fullStates ( ) const
virtual

Return a vector containing full states defining a phase.

Full states list combinations of properties that allow for the specification of a thermodynamic state based on user input. Properties and states are represented by single letter acronyms, and combinations of letters, respectively (e.g. "TDY", "TPX", "SVX"). Supported property acronyms are: "T": temperature "P": pressure "D": density "X": mole fractions "Y": mass fractions "T": temperature "U": specific internal energy "V": specific volume "H": specific enthalpy "S": specific entropy "Q": vapor fraction

Reimplemented from Phase.

Definition at line 76 of file PureFluidPhase.cpp.

◆ partialStates()

std::vector< std::string > partialStates ( ) const
virtual

Return a vector of settable partial property sets within a phase.

Partial states encompass all valid combinations of properties that allow for the specification of a state while ignoring species concentrations (e.g. "TD", "TP", "SV").

Reimplemented from Phase.

Definition at line 82 of file PureFluidPhase.cpp.

◆ minTemp()

double minTemp ( size_t  k = npos) const
virtual

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

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

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

Reimplemented from ThermoPhase.

Definition at line 100 of file PureFluidPhase.cpp.

References PureFluidPhase::m_sub.

◆ maxTemp()

double maxTemp ( size_t  k = npos) const
virtual

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

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

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

Reimplemented from ThermoPhase.

Definition at line 105 of file PureFluidPhase.cpp.

References PureFluidPhase::m_sub.

◆ enthalpy_mole()

doublereal enthalpy_mole ( ) const
virtual

Molar enthalpy. Units: J/kmol.

Reimplemented from ThermoPhase.

Definition at line 110 of file PureFluidPhase.cpp.

References PureFluidPhase::m_mw, and PureFluidPhase::m_sub.

Referenced by PureFluidPhase::getEnthalpy_RT(), and PureFluidPhase::getPartialMolarEnthalpies().

◆ intEnergy_mole()

doublereal intEnergy_mole ( ) const
virtual

Molar internal energy. Units: J/kmol.

Reimplemented from ThermoPhase.

Definition at line 115 of file PureFluidPhase.cpp.

References PureFluidPhase::m_mw, and PureFluidPhase::m_sub.

Referenced by PureFluidPhase::getPartialMolarIntEnergies().

◆ entropy_mole()

doublereal entropy_mole ( ) const
virtual

Molar entropy. Units: J/kmol/K.

Reimplemented from ThermoPhase.

Definition at line 120 of file PureFluidPhase.cpp.

References PureFluidPhase::m_mw, and PureFluidPhase::m_sub.

Referenced by PureFluidPhase::getEntropy_R(), and PureFluidPhase::getPartialMolarEntropies().

◆ gibbs_mole()

doublereal gibbs_mole ( ) const
virtual

Molar Gibbs function. Units: J/kmol.

Reimplemented from ThermoPhase.

Definition at line 125 of file PureFluidPhase.cpp.

References PureFluidPhase::m_mw, and PureFluidPhase::m_sub.

Referenced by PureFluidPhase::getChemPotentials(), PureFluidPhase::getGibbs_RT(), and PureFluidPhase::getStandardChemPotentials().

◆ cp_mole()

doublereal cp_mole ( ) const
virtual

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

Reimplemented from ThermoPhase.

Definition at line 130 of file PureFluidPhase.cpp.

References PureFluidPhase::m_mw, and PureFluidPhase::m_sub.

Referenced by PureFluidPhase::getPartialMolarCp().

◆ cv_mole()

doublereal cv_mole ( ) const
virtual

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

Reimplemented from ThermoPhase.

Definition at line 135 of file PureFluidPhase.cpp.

References PureFluidPhase::m_mw, and PureFluidPhase::m_sub.

◆ pressure()

doublereal pressure ( ) const
virtual

Return the thermodynamic pressure (Pa).

This method calculates the current pressure consistent with the independent variables, T, rho.

Reimplemented from Phase.

Definition at line 140 of file PureFluidPhase.cpp.

References PureFluidPhase::m_sub.

Referenced by PureFluidPhase::getEnthalpy_RT_ref(), PureFluidPhase::getEntropy_R_ref(), PureFluidPhase::getGibbs_RT_ref(), and PureFluidPhase::phaseOfMatter().

◆ setPressure()

void setPressure ( doublereal  p)
virtual

sets the thermodynamic pressure (Pa).

This method calculates the density that is consistent with the desired pressure, given the temperature.

Parameters
pPressure (Pa)

Reimplemented from Phase.

Definition at line 145 of file PureFluidPhase.cpp.

References PureFluidPhase::Set().

◆ setTemperature()

void setTemperature ( const double  temp)
virtual

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

Parameters
tempTemperature in Kelvin

Reimplemented from Phase.

Definition at line 151 of file PureFluidPhase.cpp.

◆ setDensity()

void setDensity ( const double  density_)
virtual

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

Note the density of a phase is an independent variable.

Parameters
[in]density_density (kg/m^3).

Reimplemented from Phase.

Definition at line 157 of file PureFluidPhase.cpp.

References PureFluidPhase::Set(), and Phase::setDensity().

◆ getChemPotentials()

virtual void getChemPotentials ( doublereal *  mu) const
inlinevirtual

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

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

Parameters
muOutput vector of species chemical potentials. Length: m_kk. Units: J/kmol

Reimplemented from ThermoPhase.

Definition at line 102 of file PureFluidPhase.h.

References PureFluidPhase::gibbs_mole().

◆ getPartialMolarEnthalpies()

void getPartialMolarEnthalpies ( doublereal *  hbar) const
virtual

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

Units (J/kmol)

Parameters
hbarOutput vector of species partial molar enthalpies. Length: m_kk. units are J/kmol.

Reimplemented from ThermoPhase.

Definition at line 183 of file PureFluidPhase.cpp.

References PureFluidPhase::enthalpy_mole().

◆ getPartialMolarEntropies()

void getPartialMolarEntropies ( doublereal *  sbar) const
virtual

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

Units: J/kmol/K.

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

Reimplemented from ThermoPhase.

Definition at line 188 of file PureFluidPhase.cpp.

References PureFluidPhase::entropy_mole().

◆ getPartialMolarIntEnergies()

void getPartialMolarIntEnergies ( doublereal *  ubar) const
virtual

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

Units: J/kmol.

Parameters
ubarOutput vector of species partial molar internal energies. Length = m_kk. units are J/kmol.

Reimplemented from ThermoPhase.

Definition at line 193 of file PureFluidPhase.cpp.

References PureFluidPhase::intEnergy_mole().

◆ getPartialMolarCp()

void getPartialMolarCp ( doublereal *  cpbar) const
virtual

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

Units: J/kmol/K

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

Reimplemented from ThermoPhase.

Definition at line 198 of file PureFluidPhase.cpp.

References PureFluidPhase::cp_mole().

◆ getPartialMolarVolumes()

void getPartialMolarVolumes ( doublereal *  vbar) const
virtual

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

Units: m^3/kmol.

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

Reimplemented from ThermoPhase.

Definition at line 203 of file PureFluidPhase.cpp.

References Phase::molarDensity().

◆ standardConcentrationUnits()

Units standardConcentrationUnits ( ) const
virtual

Returns the units of the "standard concentration" for this phase.

These are the units of the values returned by the functions getActivityConcentrations() and standardConcentration(), which can vary between different ThermoPhase-derived classes, or change within a single class depending on input options. See the documentation for standardConcentration() for the derived class for specific details.

Reimplemented from ThermoPhase.

Definition at line 208 of file PureFluidPhase.cpp.

◆ getActivityConcentrations()

void getActivityConcentrations ( doublereal *  c) const
virtual

This method returns an array of generalized concentrations.

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

Parameters
cOutput array of generalized concentrations. The units depend upon the implementation of the reaction rate expressions within the phase.

Reimplemented from ThermoPhase.

Definition at line 213 of file PureFluidPhase.cpp.

◆ standardConcentration()

doublereal standardConcentration ( size_t  k = 0) const
virtual

Return the standard concentration for the kth species.

The standard concentration \( C^0_k \) used to normalize the activity (i.e., generalized) concentration. In many cases, this quantity will be the same for all species in a phase - for example, for an ideal gas \( C^0_k = P/\hat R T \). For this reason, this method returns a single value, instead of an array. However, for phases in which the standard concentration is species-specific (e.g. surface species of different sizes), this method may be called with an optional parameter indicating the species.

Parameters
kOptional parameter indicating the species. The default is to assume this refers to species 0.
Returns
Returns the standard concentration. The units are by definition dependent on the ThermoPhase and kinetics manager representation.

Reimplemented from ThermoPhase.

Definition at line 218 of file PureFluidPhase.cpp.

◆ getActivities()

void getActivities ( doublereal *  a) const
virtual

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

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

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

Parameters
aOutput vector of activities. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 223 of file PureFluidPhase.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 168 of file PureFluidPhase.cpp.

References PureFluidPhase::m_sub.

◆ 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 173 of file PureFluidPhase.cpp.

References PureFluidPhase::m_sub.

◆ TPX_Substance()

tpx::Substance & TPX_Substance ( )

Returns a reference to the substance object.

Definition at line 178 of file PureFluidPhase.cpp.

References PureFluidPhase::m_sub.

◆ getStandardChemPotentials()

void getStandardChemPotentials ( doublereal *  mu) const
virtual

The standard state of the pure fluid is defined as the real properties of the pure fluid at the most stable state of the fluid at the current temperature and pressure of the solution. With this definition, the activity of the fluid is always then defined to be equal to one.

Reimplemented from ThermoPhase.

Definition at line 228 of file PureFluidPhase.cpp.

References PureFluidPhase::gibbs_mole().

◆ 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
hrtOutput vector of nondimensional standard state enthalpies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 233 of file PureFluidPhase.cpp.

References PureFluidPhase::enthalpy_mole(), and ThermoPhase::RT().

◆ 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
srOutput vector of nondimensional standard state entropies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 238 of file PureFluidPhase.cpp.

References PureFluidPhase::entropy_mole(), and Cantera::GasConstant.

◆ 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
grtOutput vector of nondimensional standard state Gibbs free energies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 243 of file PureFluidPhase.cpp.

References PureFluidPhase::gibbs_mole(), and ThermoPhase::RT().

◆ getEnthalpy_RT_ref()

void getEnthalpy_RT_ref ( doublereal *  hrt) const
virtual

The species reference state for pure fluids is defined as an ideal gas at the reference pressure and current temperature of the fluid.

Reimplemented from ThermoPhase.

Definition at line 248 of file PureFluidPhase.cpp.

References PureFluidPhase::pressure(), PureFluidPhase::Set(), and Phase::temperature().

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

Reimplemented from ThermoPhase.

Definition at line 259 of file PureFluidPhase.cpp.

References PureFluidPhase::pressure(), ThermoPhase::refPressure(), PureFluidPhase::Set(), and Phase::temperature().

Referenced by PureFluidPhase::getGibbs_ref().

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

Reimplemented from ThermoPhase.

Definition at line 271 of file PureFluidPhase.cpp.

References PureFluidPhase::getGibbs_RT_ref(), and ThermoPhase::RT().

◆ 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
erOutput vector containing the nondimensional reference state entropies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 277 of file PureFluidPhase.cpp.

References PureFluidPhase::pressure(), ThermoPhase::refPressure(), PureFluidPhase::Set(), and Phase::temperature().

◆ setState_HP()

void setState_HP ( double  h,
double  p,
double  tol = 1e-9 
)
virtual

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

Parameters
hSpecific enthalpy (J/kg)
pPressure (Pa)
tolOptional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated.

Reimplemented from ThermoPhase.

Definition at line 314 of file PureFluidPhase.cpp.

References PureFluidPhase::Set().

◆ setState_UV()

void setState_UV ( double  u,
double  v,
double  tol = 1e-9 
)
virtual

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

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

Parameters
uspecific internal energy (J/kg)
vspecific volume (m^3/kg).
tolOptional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated.

Reimplemented from ThermoPhase.

Definition at line 320 of file PureFluidPhase.cpp.

References PureFluidPhase::Set().

◆ setState_SV()

void setState_SV ( double  s,
double  v,
double  tol = 1e-9 
)
virtual

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

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

Parameters
sspecific entropy (J/kg/K)
vspecific volume (m^3/kg).
tolOptional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated.

Reimplemented from ThermoPhase.

Definition at line 326 of file PureFluidPhase.cpp.

References PureFluidPhase::Set().

◆ setState_SP()

void setState_SP ( double  s,
double  p,
double  tol = 1e-9 
)
virtual

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

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

Parameters
sspecific entropy (J/kg/K)
pspecific pressure (Pa).
tolOptional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated.

Reimplemented from ThermoPhase.

Definition at line 332 of file PureFluidPhase.cpp.

References PureFluidPhase::Set().

◆ setState_ST()

void setState_ST ( double  s,
double  t,
double  tol = 1e-9 
)
virtual

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

This function fixes the internal state of the phase so that the specific entropy and temperature have the value of the input parameters. This base class function will throw an exception if not overridden.

Parameters
sspecific entropy (J/kg/K)
ttemperature (K)
tolOptional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated.

Reimplemented from ThermoPhase.

Definition at line 338 of file PureFluidPhase.cpp.

References PureFluidPhase::Set().

◆ setState_TV()

void setState_TV ( double  t,
double  v,
double  tol = 1e-9 
)
virtual

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

This function fixes the internal state of the phase so that the temperature and specific volume have the value of the input parameters. This base class function will throw an exception if not overridden.

Parameters
ttemperature (K)
vspecific volume (m^3/kg)
tolOptional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated.

Reimplemented from ThermoPhase.

Definition at line 344 of file PureFluidPhase.cpp.

References PureFluidPhase::Set().

◆ setState_PV()

void setState_PV ( double  p,
double  v,
double  tol = 1e-9 
)
virtual

Set the pressure (Pa) and specific volume (m^3/kg).

This function fixes the internal state of the phase so that the pressure and specific volume have the value of the input parameters. This base class function will throw an exception if not overridden.

Parameters
ppressure (Pa)
vspecific volume (m^3/kg)
tolOptional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated.

Reimplemented from ThermoPhase.

Definition at line 350 of file PureFluidPhase.cpp.

References PureFluidPhase::Set().

◆ setState_UP()

void setState_UP ( double  u,
double  p,
double  tol = 1e-9 
)
virtual

Set the specific internal energy (J/kg) and pressure (Pa).

This function fixes the internal state of the phase so that the specific internal energy and pressure have the value of the input parameters. This base class function will throw an exception if not overridden.

Parameters
uspecific internal energy (J/kg)
ppressure (Pa)
tolOptional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated.

Reimplemented from ThermoPhase.

Definition at line 356 of file PureFluidPhase.cpp.

References PureFluidPhase::Set().

◆ setState_VH()

void setState_VH ( double  v,
double  h,
double  tol = 1e-9 
)
virtual

Set the specific volume (m^3/kg) and the specific enthalpy (J/kg)

This function fixes the internal state of the phase so that the specific volume and the specific enthalpy have the value of the input parameters. This base class function will throw an exception if not overridden.

Parameters
vspecific volume (m^3/kg)
hspecific enthalpy (J/kg)
tolOptional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated.

Reimplemented from ThermoPhase.

Definition at line 362 of file PureFluidPhase.cpp.

References PureFluidPhase::Set().

◆ setState_TH()

void setState_TH ( double  t,
double  h,
double  tol = 1e-9 
)
virtual

Set the temperature (K) and the specific enthalpy (J/kg)

This function fixes the internal state of the phase so that the temperature and specific enthalpy have the value of the input parameters. This base class function will throw an exception if not overridden.

Parameters
ttemperature (K)
hspecific enthalpy (J/kg)
tolOptional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated.

Reimplemented from ThermoPhase.

Definition at line 368 of file PureFluidPhase.cpp.

References PureFluidPhase::Set().

◆ setState_SH()

void setState_SH ( double  s,
double  h,
double  tol = 1e-9 
)
virtual

Set the specific entropy (J/kg/K) and the specific enthalpy (J/kg)

This function fixes the internal state of the phase so that the temperature and pressure have the value of the input parameters. This base class function will throw an exception if not overridden.

Parameters
sspecific entropy (J/kg/K)
hspecific enthalpy (J/kg)
tolOptional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated.

Reimplemented from ThermoPhase.

Definition at line 374 of file PureFluidPhase.cpp.

References PureFluidPhase::Set().

◆ critTemperature()

doublereal critTemperature ( ) const
virtual

Critical temperature (K).

Reimplemented from ThermoPhase.

Definition at line 289 of file PureFluidPhase.cpp.

References PureFluidPhase::m_sub.

Referenced by PureFluidPhase::phaseOfMatter().

◆ critPressure()

doublereal critPressure ( ) const
virtual

Critical pressure (Pa).

Reimplemented from ThermoPhase.

Definition at line 294 of file PureFluidPhase.cpp.

References PureFluidPhase::m_sub.

Referenced by PureFluidPhase::phaseOfMatter().

◆ critDensity()

doublereal critDensity ( ) const
virtual

Critical density (kg/m3).

Reimplemented from ThermoPhase.

Definition at line 299 of file PureFluidPhase.cpp.

References PureFluidPhase::m_sub.

◆ satTemperature()

doublereal satTemperature ( doublereal  p) const
virtual

Return the saturation temperature given the pressure.

Parameters
pPressure (Pa)

Reimplemented from ThermoPhase.

Definition at line 304 of file PureFluidPhase.cpp.

References PureFluidPhase::m_sub.

◆ satPressure()

doublereal satPressure ( doublereal  t)
virtual

Return the saturation pressure given the temperature.

Parameters
tTemperature (Kelvin)

Reimplemented from ThermoPhase.

Definition at line 380 of file PureFluidPhase.cpp.

References PureFluidPhase::Set().

◆ vaporFraction()

doublereal vaporFraction ( ) const
virtual

Return the fraction of vapor at the current conditions.

Reimplemented from ThermoPhase.

Definition at line 386 of file PureFluidPhase.cpp.

References PureFluidPhase::m_sub.

◆ setState_Tsat()

void setState_Tsat ( doublereal  t,
doublereal  x 
)
virtual

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

Parameters
tTemperature (kelvin)
xFraction of vapor

Reimplemented from ThermoPhase.

Definition at line 391 of file PureFluidPhase.cpp.

References PureFluidPhase::Set().

◆ setState_Psat()

void setState_Psat ( doublereal  p,
doublereal  x 
)
virtual

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

Parameters
pPressure (Pa)
xFraction of vapor

Reimplemented from ThermoPhase.

Definition at line 398 of file PureFluidPhase.cpp.

References PureFluidPhase::Set().

◆ initThermo()

void initThermo ( )
virtual

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

Initialize.

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

When importing a CTML phase description, this method is called from initThermoXML(), which is called from importPhase(), just prior to returning from function importPhase().

When importing from an AnyMap phase description (or from a YAML file), this method is responsible for setting model parameters from the data stored in m_input.

Reimplemented from ThermoPhase.

Definition at line 32 of file PureFluidPhase.cpp.

References AnyMap::hasKey(), ThermoPhase::m_input, PureFluidPhase::m_sub, PureFluidPhase::m_tpx_name, and PureFluidPhase::setSubstance().

◆ 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
eosdataAn XML_Node object corresponding to the "thermo" entry for this phase in the input file.
Deprecated:
The XML input format is deprecated and will be removed in Cantera 3.0.

Reimplemented from ThermoPhase.

Definition at line 66 of file PureFluidPhase.cpp.

References XML_Node::_require(), and PureFluidPhase::m_subflag.

◆ report()

std::string report ( bool  show_thermo = true,
doublereal  threshold = 1e-14 
) const
virtual

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

Parameters
show_thermoIf true, extra information is printed out about the thermodynamic state of the system.
thresholdShow information about species with mole fractions greater than threshold.

Reimplemented from ThermoPhase.

Definition at line 405 of file PureFluidPhase.cpp.

References Phase::name().

◆ 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 PureFluidPhase.h.

◆ Set()

void Set ( tpx::PropertyPair::type  n,
double  x,
double  y 
) const
protected

Member Data Documentation

◆ m_sub

std::unique_ptr<tpx::Substance> m_sub
mutableprivate

◆ m_subflag

int m_subflag
private

Int indicating the type of the fluid.

The tpx package uses an int to indicate what fluid is being sought. Used only if m_tpx_name is not set.

Definition at line 221 of file PureFluidPhase.h.

Referenced by PureFluidPhase::setParametersFromXML().

◆ m_tpx_name

std::string m_tpx_name
private

Name for this substance used by the TPX package.

If this is not set, m_subflag is used instead.

Definition at line 225 of file PureFluidPhase.h.

Referenced by PureFluidPhase::initThermo(), and PureFluidPhase::setSubstance().

◆ m_mw

doublereal m_mw
private

◆ m_verbose

bool m_verbose
private

flag to turn on some printing.

Definition at line 231 of file PureFluidPhase.h.


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