Cantera 2.6.0

Public Member Functions | Protected Member Functions | Protected Attributes | List of all members
MixtureFugacityTP Class Reference
Models of Phases of Matter » Thermodynamic Properties

This is a filter class for ThermoPhase that implements some preparatory steps for efficiently handling mixture of gases that whose standard states are defined as ideal gases, but which describe also non-ideal solutions. More...

`#include <MixtureFugacityTP.h>`

Inheritance diagram for MixtureFugacityTP:
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Collaboration diagram for MixtureFugacityTP:
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## Public Member Functions
virtual void | setTemperature (const doublereal temp)
| Set the temperature of the phase. More...
virtual void | setPressure (doublereal p)
| Set the internally stored pressure (Pa) at constant temperature and composition. More...
Constructors and Duplicators for MixtureFugacityTP
| MixtureFugacityTP ()
| Constructor. More...
Utilities
virtual std::string | type () const
| String indicating the thermodynamic model implemented. More...
virtual int | standardStateConvention () const
| This method returns the convention used in specification of the standard state, of which there are currently two, temperature based, and variable pressure based. More...
virtual void | setForcedSolutionBranch (int solnBranch)
| Set the solution branch to force the ThermoPhase to exist on one branch or another. More...
virtual int | forcedSolutionBranch () const
| Report the solution branch which the solution is restricted to. More...
virtual int | reportSolnBranchActual () const
| Report the solution branch which the solution is actually on. More...
virtual void | getdlnActCoeffdlnN_diag (doublereal *dlnActCoeffdlnN_diag) const
| Get the array of log species mole number derivatives of the log activity coefficients. More...
Molar Thermodynamic properties
virtual double | enthalpy_mole () const
| Molar enthalpy. Units: J/kmol. More...
virtual double | entropy_mole () const
| Molar entropy. Units: J/kmol/K. More...
Partial Molar Properties of the Solution
virtual void | getChemPotentials_RT (doublereal *mu) const
| Get the array of non-dimensional species chemical potentials These are partial molar Gibbs free energies. More...
Properties of the Standard State of the Species in the Solution
Within MixtureFugacityTP, these properties are calculated via a common routine, _updateStandardStateThermo(), which must be overloaded in inherited objects. The values are cached within this object, and are not recalculated unless the temperature or pressure changes.
virtual void | getStandardChemPotentials (doublereal *mu) const
| Get the array of chemical potentials at unit activity. More...
virtual void | getEnthalpy_RT (doublereal *hrt) const
| Get the nondimensional Enthalpy functions for the species at their standard states at the current T and P of the solution. More...
virtual void | getEntropy_R (doublereal *sr) const
| Get the array of nondimensional Enthalpy 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 at their standard states of solution at the current T and P of the solution. More...
virtual void | getPureGibbs (doublereal *gpure) const
| Get the pure Gibbs free energies of each species. More...
virtual void | getIntEnergy_RT (doublereal *urt) const
| Returns the vector of nondimensional internal Energies of the standard state at the current temperature and pressure of the solution for each species. More...
virtual void | getCp_R (doublereal *cpr) const
| Get the nondimensional Heat Capacities at constant pressure for the standard state of the species at the current T and P. More...
virtual void | getStandardVolumes (doublereal *vol) const
| Get the molar volumes of each species in their standard states at the current T and P of the solution. More...
Initialization Methods - For Internal use
virtual bool | addSpecies (shared_ptr< Species > spec)
virtual void | setStateFromXML (const XML_Node &state)
| Set the initial state of the phase to the conditions specified in the state XML element. More...
Public Member Functions inherited from ThermoPhase
| ThermoPhase ()
| Constructor. More...
doublereal | 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 std::string | phaseOfMatter () const
| String indicating the mechanical phase of the matter in this Phase. More...
virtual doublereal | refPressure () const
| Returns the reference pressure in Pa. More...
virtual doublereal | minTemp (size_t k=npos) const
| Minimum temperature for which the thermodynamic data for the species or phase are valid. More...
doublereal | Hf298SS (const size_t k) const
| Report the 298 K Heat of Formation of the standard state of one species (J kmol-1) More...
virtual void | modifyOneHf298SS (const size_t k, const doublereal Hf298New)
| Modify the value of the 298 K Heat of Formation of one species in the phase (J kmol-1) More...
virtual void | resetHf298 (const size_t k=npos)
| Restore the original heat of formation of one or more species. More...
virtual doublereal | maxTemp (size_t k=npos) const
| Maximum temperature for which the thermodynamic data for the species are valid. More...
bool | chargeNeutralityNecessary () const
| Returns the chargeNeutralityNecessity boolean. More...
virtual doublereal | intEnergy_mole () const
| Molar internal energy. Units: J/kmol. 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 | isothermalCompressibility () const
| Returns the isothermal compressibility. Units: 1/Pa. More...
virtual doublereal | thermalExpansionCoeff () const
| Return the volumetric thermal expansion coefficient. Units: 1/K. 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 Units | standardConcentrationUnits () const
| Returns the units of the "standard concentration" for this phase. More...
virtual doublereal | standardConcentration (size_t k=0) const
| Return the standard concentration for the kth species. More...
virtual doublereal | logStandardConc (size_t k=0) const
| Natural logarithm of the standard concentration of the kth species. More...
virtual void | getActivities (doublereal *a) const
| Get the array of non-dimensional activities at the current solution temperature, pressure, and solution concentration. More...
virtual void | getActivityCoefficients (doublereal *ac) const
| Get the array of non-dimensional molar-based activity coefficients at the current solution temperature, pressure, and solution concentration. More...
virtual void | 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 (doublereal *mu) const
| Get the species chemical potentials. Units: J/kmol. More...
void | getElectrochemPotentials (doublereal *mu) const
| Get the species electrochemical potentials. 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 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...
doublereal | enthalpy_mass () const
| Specific enthalpy. Units: J/kg. More...
doublereal | intEnergy_mass () const
| Specific internal energy. Units: J/kg. More...
doublereal | entropy_mass () const
| Specific entropy. Units: J/kg/K. More...
doublereal | gibbs_mass () const
| Specific Gibbs function. Units: J/kg. More...
doublereal | cp_mass () const
| Specific heat at constant pressure. Units: J/kg/K. More...
doublereal | cv_mass () const
| Specific heat at constant volume. Units: J/kg/K. More...
virtual void | setState_TPX (doublereal t, doublereal p, const doublereal *x)
| Set the temperature (K), pressure (Pa), and mole fractions. More...
virtual void | setState_TPX (doublereal t, doublereal p, const compositionMap &x)
| Set the temperature (K), pressure (Pa), and mole fractions. More...
virtual void | setState_TPX (doublereal t, doublereal p, const std::string &x)
| Set the temperature (K), pressure (Pa), and mole fractions. More...
virtual void | setState_TPY (doublereal t, doublereal p, const doublereal *y)
| Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase. More...
virtual void | setState_TPY (doublereal t, doublereal p, const compositionMap &y)
| Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase. More...
virtual void | setState_TPY (doublereal t, doublereal p, const std::string &y)
| Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase. More...
virtual void | setState_TP (doublereal t, doublereal p)
| Set the temperature (K) and pressure (Pa) More...
virtual void | setState_PX (doublereal p, doublereal *x)
| Set the pressure (Pa) and mole fractions. More...
virtual void | setState_PY (doublereal p, doublereal *y)
| Set the internally stored pressure (Pa) and mass fractions. More...
virtual void | setState_HP (double h, double p, double tol=1e-9)
| Set the internally stored specific enthalpy (J/kg) and pressure (Pa) of the phase. More...
virtual void | setState_UV (double u, double v, double tol=1e-9)
| Set the specific internal energy (J/kg) and specific volume (m^3/kg). More...
virtual void | setState_SP (double s, double p, double tol=1e-9)
| Set the specific entropy (J/kg/K) and pressure (Pa). More...
virtual void | setState_SV (double s, double v, double tol=1e-9)
| Set the specific entropy (J/kg/K) and specific volume (m^3/kg). More...
virtual void | setState_ST (double s, double t, double tol=1e-9)
| Set the specific entropy (J/kg/K) and temperature (K). More...
virtual void | setState_TV (double t, double v, double tol=1e-9)
| Set the temperature (K) and specific volume (m^3/kg). More...
virtual void | setState_PV (double p, double v, double tol=1e-9)
| Set the pressure (Pa) and specific volume (m^3/kg). More...
virtual void | setState_UP (double u, double p, double tol=1e-9)
| Set the specific internal energy (J/kg) and pressure (Pa). More...
virtual void | setState_VH (double v, double h, double tol=1e-9)
| Set the specific volume (m^3/kg) and the specific enthalpy (J/kg) More...
virtual void | setState_TH (double t, double h, double tol=1e-9)
| Set the temperature (K) and the specific enthalpy (J/kg) More...
virtual void | setState_SH (double s, double h, double tol=1e-9)
| Set the specific entropy (J/kg/K) and the specific enthalpy (J/kg) More...
virtual void | setState_RP (doublereal rho, doublereal p)
| Set the density (kg/m**3) and pressure (Pa) at constant composition. More...
virtual void | setState_RPX (doublereal rho, doublereal p, const doublereal *x)
| Set the density (kg/m**3), pressure (Pa) and mole fractions. More...
virtual void | setState_RPX (doublereal rho, doublereal p, const compositionMap &x)
| Set the density (kg/m**3), pressure (Pa) and mole fractions. More...
virtual void | setState_RPX (doublereal rho, doublereal p, const std::string &x)
| Set the density (kg/m**3), pressure (Pa) and mole fractions. More...
virtual void | setState_RPY (doublereal rho, doublereal p, const doublereal *y)
| Set the density (kg/m**3), pressure (Pa) and mass fractions. More...
virtual void | setState_RPY (doublereal rho, doublereal p, const compositionMap &y)
| Set the density (kg/m**3), pressure (Pa) and mass fractions. More...
virtual void | setState_RPY (doublereal rho, doublereal p, const std::string &y)
| Set the density (kg/m**3), pressure (Pa) and mass fractions. More...
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 | 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...
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 bool | compatibleWithMultiPhase () const
| Indicates whether this phase type can be used with class MultiPhase for equilibrium calculations. More...
virtual doublereal | satTemperature (doublereal p) const
| Return the saturation temperature given the pressure. 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...
void | setState_TPQ (double T, double P, double Q)
| Set the temperature, pressure, and vapor fraction (quality). More...
virtual void | modifySpecies (size_t k, shared_ptr< Species > spec)
| Modify the thermodynamic data associated with a species. More...
void | saveSpeciesData (const size_t k, const XML_Node *const data)
| Store a reference pointer to the XML tree containing the species data for this phase. More...
const std::vector< const XML_Node * > & | speciesData () const
| Return a pointer to the vector of XML nodes containing the species data for this phase. More...
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 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 | initThermo ()
| Initialize the ThermoPhase object after all species have been set up. 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...
AnyMap | parameters (bool withInput=true) const
| Returns the parameters of a ThermoPhase object such that an identical one could be reconstructed using the newPhase(AnyMap&) function. More...
virtual void | getSpeciesParameters (const std::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 ()
virtual void | setParametersFromXML (const XML_Node &eosdata)
| Set equation of state parameter values from XML entries. 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 (const size_t ld, doublereal *const dlnActCoeffdlnN)
| Get the array of derivatives of the log activity coefficients with respect to the log of the species mole numbers. More...
virtual void | getdlnActCoeffdlnN_numderiv (const size_t ld, doublereal *const dlnActCoeffdlnN)
virtual std::string | report (bool show_thermo=true, doublereal threshold=-1e-14) const
| returns a summary of the state of the phase as a string More...
virtual void | reportCSV (std::ofstream &csvFile) const
| returns a summary of the state of the phase to a comma separated file. More...
Public Member Functions inherited from Phase
| Phase ()
| Default constructor. More...
| Phase (const Phase &)=delete
Phase & | operator= (const Phase &)=delete
XML_Node & | xml () 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 | 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 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 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 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_fp & | molecularWeights () 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...
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...
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...
virtual void | invalidateCache ()
| Invalidate any cached values which are normally updated only when a change in state is detected. 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...
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 | 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_fp & | 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...
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 | temperature () const
| Temperature (K). More...
virtual double | electronTemperature () const
| Electron Temperature (K) More...
virtual double | pressure () const
| Return the thermodynamic pressure (Pa). 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 | setDensity (const double density_)
| Set the internally stored density (kg/m^3) of the phase. More...
virtual void | setMolarDensity (const double molarDensity)
| Set the internally stored molar density (kmol/m^3) of the phase. More...
virtual void | setElectronTemperature (double etemp)
| Set the internally stored electron temperature of the phase (K). 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 (that is, a user-defined alternative species name). 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< Species > | species (const std::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
virtual void | compositionChanged ()
| Apply changes to the state which are needed after the composition changes. More...
virtual void | _updateReferenceStateThermo () const
| Updates the reference state thermodynamic functions at the current T of the solution. More...
Critical State Properties.
virtual double | critTemperature () const
| Critical temperature (K). More...
virtual double | critPressure () const
| Critical pressure (Pa). More...
virtual double | critVolume () const
| Critical volume (m3/kmol). More...
virtual double | critCompressibility () const
| Critical compressibility (unitless). More...
virtual double | critDensity () const
| Critical density (kg/m3). More...
virtual void | calcCriticalConditions (double &pc, double &tc, double &vc) const
int | solveCubic (double T, double pres, double a, double b, double aAlpha, double Vroot[3], double an, double bn, double cn, double dn, double tc, double vc) const
| Solve the cubic equation of state. 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 newPhase(AnyMap&) function. More...
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
vector_fp | m_tmpV
| Temporary storage - length = m_kk. More...
vector_fp | moleFractions_
| Storage for the current values of the mole fractions of the species. More...
int | iState_
| Current state of the fluid. More...
int | forcedState_
| Force the system to be on a particular side of the spinodal curve. More...
vector_fp | m_h0_RT
| Temporary storage for dimensionless reference state enthalpies. More...
vector_fp | m_cp0_R
| Temporary storage for dimensionless reference state heat capacities. More...
vector_fp | m_g0_RT
| Temporary storage for dimensionless reference state Gibbs energies. More...
vector_fp | m_s0_R
| Temporary storage for dimensionless reference state entropies. 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...

## 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...
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...
const vector_fp & | gibbs_RT_ref () 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...

## Special Functions for fugacity classes
virtual doublereal | liquidVolEst (doublereal TKelvin, doublereal &pres) const
| Estimate for the molar volume of the liquid. More...
virtual doublereal | densityCalc (doublereal TKelvin, doublereal pressure, int phaseRequested, doublereal rhoguess)
| Calculates the density given the temperature and the pressure and a guess at the density. More...
int | phaseState (bool checkState=false) const
| Returns the Phase State flag for the current state of the object. More...
virtual doublereal | densSpinodalLiquid () const
| Return the value of the density at the liquid spinodal point (on the liquid side) for the current temperature. More...
virtual doublereal | densSpinodalGas () const
| Return the value of the density at the gas spinodal point (on the gas side) for the current temperature. More...
doublereal | calculatePsat (doublereal TKelvin, doublereal &molarVolGas, doublereal &molarVolLiquid)
| Calculate the saturation pressure at the current mixture content for the given temperature. More...
virtual doublereal | satPressure (doublereal TKelvin)
| Calculate the saturation pressure at the current mixture content for the given temperature. More...
virtual void | getActivityConcentrations (double *c) const
| This method returns an array of generalized concentrations. More...
doublereal | z () const
| Calculate the value of z. More...
virtual doublereal | sresid () const
| Calculate the deviation terms for the total entropy of the mixture from the ideal gas mixture. More...
virtual doublereal | hresid () const
| Calculate the deviation terms for the total enthalpy of the mixture from the ideal gas mixture. More...
virtual doublereal | psatEst (doublereal TKelvin) const
| Estimate for the saturation pressure. More...
int | corr0 (doublereal TKelvin, doublereal pres, doublereal &densLiq, doublereal &densGas, doublereal &liqGRT, doublereal &gasGRT)
| Utility routine in the calculation of the saturation pressure. More...
virtual doublereal | dpdVCalc (doublereal TKelvin, doublereal molarVol, doublereal &presCalc) const
| Calculate the pressure and the pressure derivative given the temperature and the molar volume. More...
virtual void | updateMixingExpressions ()

## Detailed Description

This is a filter class for ThermoPhase that implements some preparatory steps for efficiently handling mixture of gases that whose standard states are defined as ideal gases, but which describe also non-ideal solutions.

In addition a multicomponent liquid phase below the critical temperature of the mixture is also allowed. The main subclass is currently a mixture Redlich- Kwong class.

Attention
  This class currently does not have any test cases or examples. Its implementation may be incomplete, and future changes to Cantera may unexpectedly cause this class to stop working. If you use this class, please consider contributing examples or test cases. In the absence of new tests or examples, this class may be deprecated and removed in a future version of Cantera. See https://github.com/Cantera/cantera/issues/267 for additional information.

Several concepts are introduced. The first concept is there are temporary variables for holding the species standard state values of Cp, H, S, G, and V at the last temperature and pressure called. These functions are not recalculated if a new call is made using the previous temperature and pressure.

The other concept is that the current state of the mixture is tracked. The state variable is either GAS, LIQUID, or SUPERCRIT fluid. Additionally, the variable LiquidContent is used and may vary between 0 and 1.

Typically, only one liquid phase is allowed to be formed within these classes. Additionally, there is an inherent contradiction between three phase models and the ThermoPhase class. The ThermoPhase class is really only meant to represent a single instantiation of a phase. The three phase models may be in equilibrium with multiple phases of the fluid in equilibrium with each other. This has yet to be resolved.

This class is usually used for non-ideal gases.

Definition at line 74 of file MixtureFugacityTP.h.

## Constructor & Destructor Documentation

## ◆ MixtureFugacityTP()

MixtureFugacityTP | ( |  | ) |

Constructor.

Definition at line 20 of file MixtureFugacityTP.cpp.

## Member Function Documentation

## ◆ type()

virtual std::string type | ( |  | ) | const
| inline virtual

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.

Reimplemented in PengRobinson, and RedlichKwongMFTP.

Definition at line 87 of file MixtureFugacityTP.h.

## ◆ standardStateConvention()

int standardStateConvention | ( |  | ) | const
| virtual

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

Currently, there are two standard state conventions:

- Temperature-based activities cSS_CONVENTION_TEMPERATURE 0
  - default
- Variable Pressure and Temperature -based activities cSS_CONVENTION_VPSS 1
- Thermodynamics is set via slave ThermoPhase objects with nothing being carried out at this ThermoPhase object level cSS_CONVENTION_SLAVE 2

Reimplemented from ThermoPhase.

Definition at line 26 of file MixtureFugacityTP.cpp.

References Cantera::cSS_CONVENTION_TEMPERATURE.

## ◆ setForcedSolutionBranch()

void setForcedSolutionBranch | ( | int | solnBranch | ) |
| virtual

Set the solution branch to force the ThermoPhase to exist on one branch or another.

Parameters

  solnBranch | Branch that the solution is restricted to. the value -1 means gas. The value -2 means unrestricted. Values of zero or greater refer to species dominated condensed phases.

Definition at line 31 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::forcedState_.

## ◆ forcedSolutionBranch()

int forcedSolutionBranch | ( |  | ) | const
| virtual

Report the solution branch which the solution is restricted to.

Returns
  Branch that the solution is restricted to. the value -1 means gas. The value -2 means unrestricted. Values of zero or greater refer to species dominated condensed phases.

Definition at line 36 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::forcedState_.

## ◆ reportSolnBranchActual()

int reportSolnBranchActual | ( |  | ) | const
| virtual

Report the solution branch which the solution is actually on.

Returns
  Branch that the solution is restricted to. the value -1 means gas. The value -2 means superfluid.. Values of zero or greater refer to species dominated condensed phases.

Definition at line 41 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::iState_.

## ◆ getdlnActCoeffdlnN_diag()

virtual void getdlnActCoeffdlnN_diag | ( | doublereal * | dlnActCoeffdlnN_diag | ) | const
| inline virtual

Get the array of log species mole number derivatives of the log activity coefficients.

For ideal mixtures (unity activity coefficients), this can return zero. Implementations should take the derivative of the logarithm of the activity coefficient with respect to the logarithm of the concentration- like variable (for example, moles) that represents the standard state. This quantity is to be used in conjunction with derivatives of that species mole number variable when the derivative of the chemical potential is taken.

units = dimensionless

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 118 of file MixtureFugacityTP.h.

## ◆ enthalpy_mole()

double enthalpy_mole | ( |  | ) | const
| virtual

Molar enthalpy. Units: J/kmol.

Reimplemented from ThermoPhase.

Definition at line 47 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::hresid(), MixtureFugacityTP::m_h0_RT, Phase::mean_X(), and ThermoPhase::RT().

## ◆ entropy_mole()

double entropy_mole | ( |  | ) | const
| virtual

Molar entropy. Units: J/kmol/K.

Reimplemented from ThermoPhase.

Definition at line 55 of file MixtureFugacityTP.cpp.

References Cantera::GasConstant, MixtureFugacityTP::m_s0_R, Phase::mean_X(), Phase::pressure(), ThermoPhase::refPressure(), MixtureFugacityTP::sresid(), and Phase::sum_xlogx().

## ◆ getChemPotentials_RT()

void getChemPotentials_RT | ( | doublereal * | mu | ) | const
| virtual

Get the array of non-dimensional species chemical potentials These are partial molar Gibbs free energies.

\( \mu_k / \hat R T \). Units: unitless

We close the loop on this function, here, calling getChemPotentials() and then dividing by RT. No need for child classes to handle.

Parameters

  mu | Output vector of non-dimensional species chemical potentials Length: m_kk.

Reimplemented from ThermoPhase.

Reimplemented in RedlichKwongMFTP.

Definition at line 65 of file MixtureFugacityTP.cpp.

References ThermoPhase::getChemPotentials(), Phase::m_kk, and ThermoPhase::RT().

## ◆ getStandardChemPotentials()

void getStandardChemPotentials | ( | doublereal * | mu | ) | const
| virtual

Get the array of chemical potentials at unit activity.

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

For all objects with the Mixture Fugacity approximation, we define the standard state as an ideal gas at the current temperature and pressure of the solution.

Parameters

  mu | Output vector of standard state chemical potentials. length = m_kk. units are J / kmol.

Reimplemented from ThermoPhase.

Definition at line 75 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::m_g0_RT, Phase::m_kk, Phase::pressure(), ThermoPhase::refPressure(), and ThermoPhase::RT().

## ◆ 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.

For all objects with the Mixture Fugacity approximation, we define the standard state as an ideal gas at the current temperature and pressure of the solution.

Parameters

  hrt | Output vector of standard state enthalpies. length = m_kk. units are unitless.

Reimplemented from ThermoPhase.

Definition at line 84 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::getEnthalpy_RT_ref().

## ◆ getEntropy_R()

void getEntropy_R | ( | doublereal * | sr | ) | const
| virtual

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

For all objects with the Mixture Fugacity approximation, we define the standard state as an ideal gas at the current temperature and pressure of the solution.

Parameters

  sr | Output vector of nondimensional standard state entropies. length = m_kk.

Reimplemented from ThermoPhase.

Definition at line 89 of file MixtureFugacityTP.cpp.

References Phase::m_kk, MixtureFugacityTP::m_s0_R, Phase::pressure(), and ThermoPhase::refPressure().

## ◆ getGibbs_RT()

void getGibbs_RT | ( | doublereal * | grt | ) | const
| virtual

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

For all objects with the Mixture Fugacity approximation, we define the standard state as an ideal gas at the current temperature and pressure of the solution.

Parameters

  grt | Output vector of nondimensional standard state Gibbs free energies. length = m_kk.

Reimplemented from ThermoPhase.

Definition at line 98 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::m_g0_RT, Phase::m_kk, Phase::pressure(), and ThermoPhase::refPressure().

## ◆ getPureGibbs()

void getPureGibbs | ( | doublereal * | gpure | ) | const
| virtual

Get the pure Gibbs free energies of each species.

Species are assumed to be in their standard states.

This is the same as getStandardChemPotentials().

Parameters

  [out] | gpure | Array of standard state Gibbs free energies. length = m_kk. units are J/kmol.

Reimplemented from ThermoPhase.

Definition at line 107 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::m_g0_RT, Phase::m_kk, Phase::pressure(), ThermoPhase::refPressure(), ThermoPhase::RT(), and Cantera::scale().

## ◆ getIntEnergy_RT()

void getIntEnergy_RT | ( | doublereal * | urt | ) | const
| virtual

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

For all objects with the Mixture Fugacity approximation, we define the standard state as an ideal gas at the current temperature and pressure of the solution.

\[ u^{ss}_k(T,P) = h^{ss}_k(T) - P * V^{ss}_k \]

Parameters

  urt | Output vector of nondimensional standard state internal energies. length = m_kk.

Reimplemented from ThermoPhase.

Definition at line 116 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::m_h0_RT, and Phase::m_kk.

## ◆ getCp_R()

void getCp_R | ( | doublereal * | cpr | ) | const
| virtual

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

For all objects with the Mixture Fugacity approximation, we define the standard state as an ideal gas at the current temperature and pressure of the solution.

Parameters

  cpr | Output vector containing the the nondimensional Heat Capacities at constant pressure for the standard state of the species. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 124 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::m_cp0_R.

## ◆ getStandardVolumes()

void getStandardVolumes | ( | doublereal * | vol | ) | const
| virtual

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

For all objects with the Mixture Fugacity approximation, we define the standard state as an ideal gas at the current temperature and pressure of the solution.

units = m^3 / kmol

Parameters

  vol | Output vector of species volumes. length = m_kk. units = m^3 / kmol

Reimplemented from ThermoPhase.

Definition at line 129 of file MixtureFugacityTP.cpp.

References Phase::m_kk, Phase::pressure(), and ThermoPhase::RT().

Referenced by PengRobinson::standardConcentration(), and RedlichKwongMFTP::standardConcentration().

## ◆ setTemperature()

void setTemperature | ( | const doublereal | temp | ) |
| virtual

Set the temperature of the phase.

Currently this passes down to setState_TP(). It does not make sense to calculate the standard state without first setting T and P.

Parameters

  temp | Temperature (kelvin)

Reimplemented from Phase.

Definition at line 227 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::_updateReferenceStateThermo(), MixtureFugacityTP::iState_, MixtureFugacityTP::phaseState(), and Phase::setTemperature().

Referenced by MixtureFugacityTP::calculatePsat(), and RedlichKwongMFTP::densityCalc().

## ◆ setPressure()

void setPressure | ( | doublereal | p | ) |
| virtual

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

Currently this passes down to setState_TP(). It does not make sense to calculate the standard state without first setting T and P.

Parameters

  p | input Pressure (Pa)

Reimplemented from Phase.

Definition at line 236 of file MixtureFugacityTP.cpp.

References Phase::density(), MixtureFugacityTP::forcedState_, and Phase::temperature().

## ◆ compositionChanged()

void compositionChanged | ( |  | ) |
| protected virtual

Apply changes to the state which are needed after the composition changes.

This function is called after any call to setMassFractions(), setMoleFractions(), or similar. For phases which need to execute a callback after any change to the composition, it should be done by overriding this function rather than overriding all of the composition- setting functions. Derived class implementations of compositionChanged() should call the parent class method as well.

Reimplemented from Phase.

Definition at line 300 of file MixtureFugacityTP.cpp.

References Phase::compositionChanged(), Phase::getMoleFractions(), and MixtureFugacityTP::moleFractions_.

## ◆ _updateReferenceStateThermo()

void _updateReferenceStateThermo | ( |  | ) | const
| protected virtual

Updates the reference state thermodynamic functions at the current T of the solution.

This function must be called for every call to functions in this class. It checks to see whether the temperature has changed and thus the ss thermodynamics functions for all of the species must be recalculated.

This function is responsible for updating the following internal members:

- m_h0_RT;
- m_cp0_R;
- m_g0_RT;
- m_s0_R;

Definition at line 770 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::m_cp0_R, MixtureFugacityTP::m_g0_RT, MixtureFugacityTP::m_h0_RT, Phase::m_kk, MixtureFugacityTP::m_s0_R, ThermoPhase::m_spthermo, ThermoPhase::m_tlast, ThermoPhase::refPressure(), Phase::temperature(), and MultiSpeciesThermo::update().

Referenced by PengRobinson::cp_mole(), RedlichKwongMFTP::cp_mole(), PengRobinson::cv_mole(), RedlichKwongMFTP::cv_mole(), PengRobinson::pressure(), RedlichKwongMFTP::pressure(), and MixtureFugacityTP::setTemperature().

## ◆ getEnthalpy_RT_ref()

void getEnthalpy_RT_ref | ( | doublereal * | hrt | ) | const
| virtual

There are also temporary variables for holding the species reference- state values of Cp, H, S, and V at the last temperature and reference pressure called. These functions are not recalculated if a new call is made using the previous temperature. All calculations are done within the routine _updateRefStateThermo().

Reimplemented from ThermoPhase.

Definition at line 138 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::m_h0_RT.

Referenced by MixtureFugacityTP::getEnthalpy_RT(), PengRobinson::getPartialMolarEnthalpies(), and RedlichKwongMFTP::getPartialMolarEnthalpies().

## ◆ getGibbs_RT_ref()

void getGibbs_RT_ref | ( | doublereal * | grt | ) | const
| virtual

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 143 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::m_g0_RT.

## ◆ gibbs_RT_ref()

const vector_fp & gibbs_RT_ref | ( |  | ) | const
| protected

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.

Returns
  Output vector contains the nondimensional Gibbs free energies of the reference state of the species length = m_kk, units = dimensionless.

Definition at line 154 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::m_g0_RT.

Referenced by MixtureFugacityTP::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

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

Reimplemented from ThermoPhase.

Definition at line 148 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::gibbs_RT_ref(), ThermoPhase::RT(), and Cantera::scale().

Referenced by PengRobinson::getChemPotentials(), and RedlichKwongMFTP::getChemPotentials().

## ◆ getEntropy_R_ref()

void getEntropy_R_ref | ( | doublereal * | er | ) | const
| virtual

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 159 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::m_s0_R.

Referenced by RedlichKwongMFTP::getPartialMolarEntropies().

## ◆ getCp_R_ref()

void getCp_R_ref | ( | doublereal * | cprt | ) | const
| virtual

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 164 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::m_cp0_R.

## ◆ getStandardVolumes_ref()

void getStandardVolumes_ref | ( | doublereal * | vol | ) | const
| virtual

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

units = m^3 / kmol

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 169 of file MixtureFugacityTP.cpp.

References Phase::m_kk, ThermoPhase::refPressure(), and ThermoPhase::RT().

## ◆ addSpecies()

bool addSpecies | ( | shared_ptr< Species > | spec | ) |
| virtual

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

Reimplemented from ThermoPhase.

Reimplemented in PengRobinson, and RedlichKwongMFTP.

Definition at line 209 of file MixtureFugacityTP.cpp.

References ThermoPhase::addSpecies(), MixtureFugacityTP::m_cp0_R, MixtureFugacityTP::m_g0_RT, MixtureFugacityTP::m_h0_RT, Phase::m_kk, MixtureFugacityTP::m_s0_R, MixtureFugacityTP::m_tmpV, and MixtureFugacityTP::moleFractions_.

Referenced by PengRobinson::addSpecies(), and RedlichKwongMFTP::addSpecies().

## ◆ setStateFromXML()

void setStateFromXML | ( | const XML_Node & | state | ) |
| virtual

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

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

Parameters

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

Deprecated:
  The XML input format is deprecated and will be removed in Cantera 3.0.

Reimplemented from ThermoPhase.

Definition at line 176 of file MixtureFugacityTP.cpp.

References Phase::density(), Cantera::getChildValue(), Cantera::getFloat(), XML_Node::hasChild(), Phase::setMassFractionsByName(), Phase::setMoleFractionsByName(), ThermoPhase::setState_TP(), Phase::setState_TR(), and Phase::temperature().

## ◆ z()

doublereal z | ( |  | ) | const
| protected

Calculate the value of z.

\[ z = \frac{P v}{R T} \]

returns the value of z

Definition at line 316 of file MixtureFugacityTP.cpp.

References Phase::density(), Phase::meanMolecularWeight(), Phase::pressure(), and ThermoPhase::RT().

Referenced by PengRobinson::hresid(), RedlichKwongMFTP::hresid(), PengRobinson::sresid(), and RedlichKwongMFTP::sresid().

## ◆ sresid()

doublereal sresid | ( |  | ) | const
| protected virtual

Calculate the deviation terms for the total entropy of the mixture from the ideal gas mixture.

Reimplemented in PengRobinson, and RedlichKwongMFTP.

Definition at line 321 of file MixtureFugacityTP.cpp.

Referenced by MixtureFugacityTP::entropy_mole().

## ◆ hresid()

doublereal hresid | ( |  | ) | const
| protected virtual

Calculate the deviation terms for the total enthalpy of the mixture from the ideal gas mixture.

Reimplemented in PengRobinson, and RedlichKwongMFTP.

Definition at line 326 of file MixtureFugacityTP.cpp.

Referenced by MixtureFugacityTP::enthalpy_mole().

## ◆ psatEst()

doublereal psatEst | ( | doublereal | TKelvin | ) | const
| protected virtual

Estimate for the saturation pressure.

Note: this is only used as a starting guess for later routines that actually calculate an accurate value for the saturation pressure.

Parameters

  TKelvin | temperature in kelvin

Returns
  the estimated saturation pressure at the given temperature

Definition at line 331 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::critPressure(), and MixtureFugacityTP::critTemperature().

Referenced by MixtureFugacityTP::calculatePsat(), and RedlichKwongMFTP::liquidVolEst().

## ◆ liquidVolEst()

doublereal liquidVolEst | ( | doublereal | TKelvin,
|  | doublereal & | pres
| ) |  | const
| virtual

Estimate for the molar volume of the liquid.

Note: this is only used as a starting guess for later routines that actually calculate an accurate value for the liquid molar volume. This routine doesn't change the state of the system.

Parameters

  TKelvin | temperature in kelvin
  pres | Pressure in Pa. This is used as an initial guess. If the routine needs to change the pressure to find a stable liquid state, the new pressure is returned in this variable.

Returns
  the estimate of the liquid volume. If the liquid can't be found, this routine returns -1.

Reimplemented in PengRobinson, and RedlichKwongMFTP.

Definition at line 342 of file MixtureFugacityTP.cpp.

Referenced by MixtureFugacityTP::calculatePsat().

## ◆ densityCalc()

doublereal densityCalc | ( | doublereal | TKelvin,
|  | doublereal | pressure,
|  | int | phaseRequested,
|  | doublereal | rhoguess
| ) |  |
| virtual

Calculates the density given the temperature and the pressure and a guess at the density.

Note, below T_c, this is a multivalued function. We do not cross the vapor dome in this. This is protected because it is called during setState_TP() routines. Infinite loops would result if it were not protected.

Parameters

  TKelvin | Temperature in Kelvin
  pressure | Pressure in Pascals (Newton/m**2)
  phaseRequested | int representing the phase whose density we are requesting. If we put a gas or liquid phase here, we will attempt to find a volume in that part of the volume space, only, in this routine. A value of FLUID_UNDEFINED means that we will accept anything.
  rhoguess | Guessed density of the fluid. A value of -1.0 indicates that there is no guessed density

Returns
  We return the density of the fluid at the requested phase. If we have not found any acceptable density we return a -1. If we have found an acceptable density at a different phase, we return a -2.

Reimplemented in PengRobinson, and RedlichKwongMFTP.

Definition at line 347 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::critTemperature(), Cantera::GasConstant, and Phase::meanMolecularWeight().

Referenced by MixtureFugacityTP::calculatePsat(), and MixtureFugacityTP::corr0().

## ◆ corr0()

int corr0 | ( | doublereal | TKelvin,
|  | doublereal | pres,
|  | doublereal & | densLiq,
|  | doublereal & | densGas,
|  | doublereal & | liqGRT,
|  | doublereal & | gasGRT
| ) |  |
| protected

Utility routine in the calculation of the saturation pressure.

Parameters

  | TKelvin | temperature (kelvin)
  | pres | pressure (Pascal)
  [out] | densLiq | density of liquid
  [out] | densGas | density of gas
  [out] | liqGRT | deltaG/RT of liquid
  [out] | gasGRT | deltaG/RT of gas

Definition at line 488 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::densityCalc().

## ◆ phaseState()

int phaseState | ( | bool | checkState = `false` | ) | const

Returns the Phase State flag for the current state of the object.

Parameters

  checkState | If true, this function does a complete check to see where in parameters space we are

There are three values:

- WATER_GAS below the critical temperature but below the critical density
- WATER_LIQUID below the critical temperature but above the critical density
- WATER_SUPERCRIT above the critical temperature

Definition at line 517 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::critDensity(), MixtureFugacityTP::critTemperature(), MixtureFugacityTP::iState_, and Phase::temperature().

Referenced by MixtureFugacityTP::setTemperature().

## ◆ densSpinodalLiquid()

doublereal densSpinodalLiquid | ( |  | ) | const
| virtual

Return the value of the density at the liquid spinodal point (on the liquid side) for the current temperature.

Returns
  the density with units of kg m-3

Reimplemented in PengRobinson, and RedlichKwongMFTP.

Definition at line 558 of file MixtureFugacityTP.cpp.

## ◆ densSpinodalGas()

doublereal densSpinodalGas | ( |  | ) | const
| virtual

Return the value of the density at the gas spinodal point (on the gas side) for the current temperature.

Returns
  the density with units of kg m-3

Reimplemented in PengRobinson, and RedlichKwongMFTP.

Definition at line 563 of file MixtureFugacityTP.cpp.

## ◆ calculatePsat()

doublereal calculatePsat | ( | doublereal | TKelvin,
|  | doublereal & | molarVolGas,
|  | doublereal & | molarVolLiquid
| ) |  |

Calculate the saturation pressure at the current mixture content for the given temperature.

Parameters

  TKelvin | (input) Temperature (Kelvin)
  molarVolGas | (return) Molar volume of the gas
  molarVolLiquid | (return) Molar volume of the liquid

Returns
  the saturation pressure at the given temperature

Definition at line 575 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::critTemperature(), Phase::density(), MixtureFugacityTP::densityCalc(), Cantera::GasConstant, MixtureFugacityTP::liquidVolEst(), Phase::meanMolecularWeight(), MixtureFugacityTP::psatEst(), MixtureFugacityTP::setTemperature(), and Phase::temperature().

Referenced by MixtureFugacityTP::satPressure().

## ◆ satPressure()

doublereal satPressure | ( | doublereal | TKelvin | ) |
| virtual

Calculate the saturation pressure at the current mixture content for the given temperature.

Parameters

  TKelvin | Temperature (Kelvin)

Returns
  The saturation pressure at the given temperature

Reimplemented from ThermoPhase.

Definition at line 568 of file MixtureFugacityTP.cpp.

References MixtureFugacityTP::calculatePsat().

## ◆ getActivityConcentrations()

void getActivityConcentrations | ( | double * | 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

  c | Output array of generalized concentrations. The units depend upon the implementation of the reaction rate expressions within the phase.

Reimplemented from ThermoPhase.

Definition at line 307 of file MixtureFugacityTP.cpp.

References ThermoPhase::getActivityCoefficients(), Phase::m_kk, Phase::moleFraction(), Phase::pressure(), and ThermoPhase::RT().

## ◆ dpdVCalc()

doublereal dpdVCalc | ( | doublereal | TKelvin,
|  | doublereal | molarVol,
|  | doublereal & | presCalc
| ) |  | const
| protected virtual

Calculate the pressure and the pressure derivative given the temperature and the molar volume.

Temperature and mole number are held constant

Parameters

  TKelvin | temperature in kelvin
  molarVol | molar volume ( m3/kmol)
  presCalc | Returns the pressure.

Returns
  the derivative of the pressure wrt the molar volume

Reimplemented in PengRobinson, and RedlichKwongMFTP.

Definition at line 765 of file MixtureFugacityTP.cpp.

## ◆ updateMixingExpressions()

void updateMixingExpressions | ( |  | ) |
| protected virtual

Reimplemented in PengRobinson, and RedlichKwongMFTP.

Definition at line 484 of file MixtureFugacityTP.cpp.

## ◆ critTemperature()

double critTemperature | ( |  | ) | const
| protected virtual

Critical temperature (K).

Reimplemented from ThermoPhase.

Definition at line 792 of file MixtureFugacityTP.cpp.

Referenced by MixtureFugacityTP::calculatePsat(), RedlichKwongMFTP::densityCalc(), MixtureFugacityTP::densityCalc(), MixtureFugacityTP::phaseState(), and MixtureFugacityTP::psatEst().

## ◆ critPressure()

double critPressure | ( |  | ) | const
| protected virtual

Critical pressure (Pa).

Reimplemented from ThermoPhase.

Definition at line 799 of file MixtureFugacityTP.cpp.

Referenced by RedlichKwongMFTP::liquidVolEst(), and MixtureFugacityTP::psatEst().

## ◆ critVolume()

double critVolume | ( |  | ) | const
| protected virtual

Critical volume (m3/kmol).

Reimplemented from ThermoPhase.

Definition at line 806 of file MixtureFugacityTP.cpp.

## ◆ critCompressibility()

double critCompressibility | ( |  | ) | const
| protected virtual

Critical compressibility (unitless).

Reimplemented from ThermoPhase.

Definition at line 813 of file MixtureFugacityTP.cpp.

References Cantera::GasConstant.

## ◆ critDensity()

double critDensity | ( |  | ) | const
| protected virtual

Critical density (kg/m3).

Reimplemented from ThermoPhase.

Definition at line 820 of file MixtureFugacityTP.cpp.

References Phase::meanMolecularWeight().

Referenced by MixtureFugacityTP::phaseState().

## ◆ calcCriticalConditions()

void calcCriticalConditions | ( | double & | pc,
|  | double & | tc,
|  | double & | vc
| ) |  | const
| protected virtual

Definition at line 828 of file MixtureFugacityTP.cpp.

## ◆ solveCubic()

int solveCubic | ( | double | T,
|  | double | pres,
|  | double | a,
|  | double | b,
|  | double | aAlpha,
|  | double | Vroot[3],
|  | double | an,
|  | double | bn,
|  | double | cn,
|  | double | dn,
|  | double | tc,
|  | double | vc
| ) |  | const
| protected

Solve the cubic equation of state.

Returns the number of solutions found. For the gas phase solution, it returns a positive number (1 or 2). If it only finds the liquid branch solution, it will return -1 or -2 instead of 1 or 2. If it returns 0, then there is an error. The cubic equation is solved using Nickall's method (Ref: The Mathematical Gazette(1993), 77(November), 354–359, https://www.jstor.org/stable/3619777)

Parameters

  T | temperature (kelvin)
  pres | pressure (Pa)
  a | "a" parameter in the non-ideal EoS [Pa-m^6/kmol^2]
  b | "b" parameter in the non-ideal EoS [m^3/kmol]
  aAlpha | a*alpha (temperature dependent function for P-R EoS, 1 for R-K EoS)
  Vroot | Roots of the cubic equation for molar volume (m3/kmol)
  an | constant used in cubic equation
  bn | constant used in cubic equation
  cn | constant used in cubic equation
  dn | constant used in cubic equation
  tc | Critical temperature (kelvin)
  vc | Critical volume

Returns
  the number of solutions found

Definition at line 833 of file MixtureFugacityTP.cpp.

## Member Data Documentation

## ◆ m_tmpV

vector_fp m_tmpV
| mutable protected

Temporary storage - length = m_kk.

Definition at line 302 of file MixtureFugacityTP.h.

Referenced by MixtureFugacityTP::addSpecies(), RedlichKwongMFTP::getPartialMolarEnthalpies(), RedlichKwongMFTP::getPartialMolarEntropies(), PengRobinson::getPartialMolarIntEnergies(), RedlichKwongMFTP::getPartialMolarVolumes(), PengRobinson::standardConcentration(), and RedlichKwongMFTP::standardConcentration().

## ◆ moleFractions_

vector_fp moleFractions_
| protected

Storage for the current values of the mole fractions of the species.

This vector is kept up-to-date when some the setState functions are called.

Definition at line 555 of file MixtureFugacityTP.h.

Referenced by MixtureFugacityTP::addSpecies(), PengRobinson::calculateAB(), RedlichKwongMFTP::calculateAB(), MixtureFugacityTP::compositionChanged(), PengRobinson::d2aAlpha_dT2(), PengRobinson::getActivityCoefficients(), RedlichKwongMFTP::getActivityCoefficients(), PengRobinson::getChemPotentials(), RedlichKwongMFTP::getChemPotentials(), RedlichKwongMFTP::getPartialMolarEnthalpies(), RedlichKwongMFTP::getPartialMolarEntropies(), PengRobinson::getPartialMolarVolumes(), RedlichKwongMFTP::getPartialMolarVolumes(), and RedlichKwongMFTP::updateMixingExpressions().

## ◆ iState_

int iState_
| protected

Current state of the fluid.

There are three possible states of the fluid:

- FLUID_GAS
- FLUID_LIQUID
- FLUID_SUPERCRIT

Definition at line 564 of file MixtureFugacityTP.h.

Referenced by MixtureFugacityTP::phaseState(), MixtureFugacityTP::reportSolnBranchActual(), and MixtureFugacityTP::setTemperature().

## ◆ forcedState_

int forcedState_
| protected

Force the system to be on a particular side of the spinodal curve.

Definition at line 567 of file MixtureFugacityTP.h.

Referenced by MixtureFugacityTP::forcedSolutionBranch(), MixtureFugacityTP::setForcedSolutionBranch(), and MixtureFugacityTP::setPressure().

## ◆ m_h0_RT

vector_fp m_h0_RT
| mutable protected

Temporary storage for dimensionless reference state enthalpies.

Definition at line 570 of file MixtureFugacityTP.h.

Referenced by MixtureFugacityTP::_updateReferenceStateThermo(), MixtureFugacityTP::addSpecies(), MixtureFugacityTP::enthalpy_mole(), MixtureFugacityTP::getEnthalpy_RT_ref(), and MixtureFugacityTP::getIntEnergy_RT().

## ◆ m_cp0_R

vector_fp m_cp0_R
| mutable protected

Temporary storage for dimensionless reference state heat capacities.

Definition at line 573 of file MixtureFugacityTP.h.

Referenced by MixtureFugacityTP::_updateReferenceStateThermo(), MixtureFugacityTP::addSpecies(), RedlichKwongMFTP::cp_mole(), RedlichKwongMFTP::cv_mole(), MixtureFugacityTP::getCp_R(), and MixtureFugacityTP::getCp_R_ref().

## ◆ m_g0_RT

vector_fp m_g0_RT
| mutable protected

Temporary storage for dimensionless reference state Gibbs energies.

Definition at line 576 of file MixtureFugacityTP.h.

Referenced by MixtureFugacityTP::_updateReferenceStateThermo(), MixtureFugacityTP::addSpecies(), MixtureFugacityTP::getGibbs_RT(), MixtureFugacityTP::getGibbs_RT_ref(), MixtureFugacityTP::getPureGibbs(), MixtureFugacityTP::getStandardChemPotentials(), and MixtureFugacityTP::gibbs_RT_ref().

## ◆ m_s0_R

vector_fp m_s0_R
| mutable protected

Temporary storage for dimensionless reference state entropies.

Definition at line 579 of file MixtureFugacityTP.h.

Referenced by MixtureFugacityTP::_updateReferenceStateThermo(), MixtureFugacityTP::addSpecies(), MixtureFugacityTP::entropy_mole(), MixtureFugacityTP::getEntropy_R(), and MixtureFugacityTP::getEntropy_R_ref().

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

- MixtureFugacityTP.h
- MixtureFugacityTP.cpp