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Public Member Functions | Protected Member Functions | Protected Attributes | List of all members
MixtureFugacityTP Class Reference
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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## 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.

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 65 of file MixtureFugacityTP.h.

## Public Member Functions
void | setTemperature (const double temp) override
| Set the temperature of the phase.
void | setPressure (double p) override
| Set the internally stored pressure (Pa) at constant temperature and composition.
Constructors and Duplicators for MixtureFugacityTP
| MixtureFugacityTP ()=default
| Constructor.
Utilities
string | type () const override
| String indicating the thermodynamic model implemented.
int | standardStateConvention () const override
| This method returns the convention used in specification of the standard state, of which there are currently two, temperature based, and variable pressure based.
void | setForcedSolutionBranch (int solnBranch)
| Set the solution branch to force the ThermoPhase to exist on one branch or another.
int | forcedSolutionBranch () const
| Report the solution branch which the solution is restricted to.
int | reportSolnBranchActual () const
| Report the solution branch which the solution is actually on.
Molar Thermodynamic properties
double | enthalpy_mole () const override
| Molar enthalpy. Units: J/kmol.
double | entropy_mole () const override
| Molar entropy. Units: J/kmol/K.
Partial Molar Properties of the Solution
void | getChemPotentials_RT (double *mu) const override
| Get the array of non-dimensional species chemical potentials These are partial molar Gibbs free energies.
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.
void | getStandardChemPotentials (double *mu) const override
| Get the array of chemical potentials at unit activity.
void | getEnthalpy_RT (double *hrt) const override
| Get the nondimensional Enthalpy functions for the species at their standard states at the current T and P of the solution.
void | getEntropy_R (double *sr) const override
| Get the array of nondimensional Enthalpy functions for the standard state species at the current T and P of the solution.
void | getGibbs_RT (double *grt) const override
| Get the nondimensional Gibbs functions for the species at their standard states of solution at the current T and P of the solution.
void | getPureGibbs (double *gpure) const override
| Get the pure Gibbs free energies of each species.
void | getIntEnergy_RT (double *urt) const override
| Returns the vector of nondimensional internal Energies of the standard state at the current temperature and pressure of the solution for each species.
void | getCp_R (double *cpr) const override
| Get the nondimensional Heat Capacities at constant pressure for the standard state of the species at the current T and P.
void | getStandardVolumes (double *vol) const override
| Get the molar volumes of each species in their standard states at the current T and P of the solution.
Initialization Methods - For Internal use
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().
bool | addSpecies (shared_ptr< Species > spec) override
| Add a Species to this Phase.
Public Member Functions inherited from ThermoPhase
| ThermoPhase ()=default
| Constructor.
double | RT () const
| Return the Gas Constant multiplied by the current temperature.
double | equivalenceRatio () const
| Compute the equivalence ratio for the current mixture from available oxygen and required oxygen.
string | type () const override
| String indicating the thermodynamic model implemented.
virtual bool | isIdeal () const
| Boolean indicating whether phase is ideal.
virtual string | phaseOfMatter () const
| String indicating the mechanical phase of the matter in this Phase.
virtual double | refPressure () const
| Returns the reference pressure in Pa.
virtual double | minTemp (size_t k=npos) const
| Minimum temperature for which the thermodynamic data for the species or phase are valid.
double | Hf298SS (const size_t k) const
| Report the 298 K Heat of Formation of the standard state of one species (J kmol-1)
virtual void | modifyOneHf298SS (const size_t k, const double Hf298New)
| Modify the value of the 298 K Heat of Formation of one species in the phase (J kmol-1)
virtual void | resetHf298 (const size_t k=npos)
| Restore the original heat of formation of one or more species.
virtual double | maxTemp (size_t k=npos) const
| Maximum temperature for which the thermodynamic data for the species are valid.
bool | chargeNeutralityNecessary () const
| Returns the chargeNeutralityNecessity boolean.
virtual double | intEnergy_mole () const
| Molar internal energy. Units: J/kmol.
virtual double | gibbs_mole () const
| Molar Gibbs function. Units: J/kmol.
virtual double | cp_mole () const
| Molar heat capacity at constant pressure. Units: J/kmol/K.
virtual double | cv_mole () const
| Molar heat capacity at constant volume. Units: J/kmol/K.
virtual double | isothermalCompressibility () const
| Returns the isothermal compressibility. Units: 1/Pa.
virtual double | thermalExpansionCoeff () const
| Return the volumetric thermal expansion coefficient. Units: 1/K.
virtual double | soundSpeed () const
| Return the speed of sound. Units: m/s.
void | setElectricPotential (double v)
| Set the electric potential of this phase (V).
double | electricPotential () const
| Returns the electric potential of this phase (V).
virtual int | activityConvention () const
| This method returns the convention used in specification of the activities, of which there are currently two, molar- and molality-based conventions.
virtual Units | standardConcentrationUnits () const
| Returns the units of the "standard concentration" for this phase.
virtual double | standardConcentration (size_t k=0) const
| Return the standard concentration for the kth species.
virtual double | logStandardConc (size_t k=0) const
| Natural logarithm of the standard concentration of the kth species.
virtual void | getActivities (double *a) const
| Get the array of non-dimensional activities at the current solution temperature, pressure, and solution concentration.
virtual void | getActivityCoefficients (double *ac) const
| Get the array of non-dimensional molar-based activity coefficients at the current solution temperature, pressure, and solution concentration.
virtual void | getLnActivityCoefficients (double *lnac) const
| Get the array of non-dimensional molar-based ln activity coefficients at the current solution temperature, pressure, and solution concentration.
virtual void | getChemPotentials (double *mu) const
| Get the species chemical potentials. Units: J/kmol.
void | getElectrochemPotentials (double *mu) const
| Get the species electrochemical potentials.
virtual void | getPartialMolarEnthalpies (double *hbar) const
| Returns an array of partial molar enthalpies for the species in the mixture.
virtual void | getPartialMolarEntropies (double *sbar) const
| Returns an array of partial molar entropies of the species in the solution.
virtual void | getPartialMolarIntEnergies (double *ubar) const
| Return an array of partial molar internal energies for the species in the mixture.
virtual void | getPartialMolarCp (double *cpbar) const
| Return an array of partial molar heat capacities for the species in the mixture.
virtual void | getPartialMolarVolumes (double *vbar) const
| Return an array of partial molar volumes for the species in the mixture.
virtual void | getIntEnergy_RT_ref (double *urt) const
| Returns the vector of nondimensional internal Energies of the reference state at the current temperature of the solution and the reference pressure for each species.
double | enthalpy_mass () const
| Specific enthalpy. Units: J/kg.
double | intEnergy_mass () const
| Specific internal energy. Units: J/kg.
double | entropy_mass () const
| Specific entropy. Units: J/kg/K.
double | gibbs_mass () const
| Specific Gibbs function. Units: J/kg.
double | cp_mass () const
| Specific heat at constant pressure. Units: J/kg/K.
double | cv_mass () const
| Specific heat at constant volume. Units: J/kg/K.
virtual void | setState_TPX (double t, double p, const double *x)
| Set the temperature (K), pressure (Pa), and mole fractions.
virtual void | setState_TPX (double t, double p, const Composition &x)
| Set the temperature (K), pressure (Pa), and mole fractions.
virtual void | setState_TPX (double t, double p, const string &x)
| Set the temperature (K), pressure (Pa), and mole fractions.
virtual void | setState_TPY (double t, double p, const double *y)
| Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase.
virtual void | setState_TPY (double t, double p, const Composition &y)
| Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase.
virtual void | setState_TPY (double t, double p, const string &y)
| Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase.
virtual void | setState_TP (double t, double p)
| Set the temperature (K) and pressure (Pa)
virtual void | setState_PX (double p, double *x)
| Set the pressure (Pa) and mole fractions.
virtual void | setState_PY (double p, double *y)
| Set the internally stored pressure (Pa) and mass fractions.
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.
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).
virtual void | setState_SP (double s, double p, double tol=1e-9)
| Set the specific entropy (J/kg/K) and pressure (Pa).
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).
virtual void | setState_ST (double s, double t, double tol=1e-9)
| Set the specific entropy (J/kg/K) and temperature (K).
virtual void | setState_TV (double t, double v, double tol=1e-9)
| Set the temperature (K) and specific volume (m^3/kg).
virtual void | setState_PV (double p, double v, double tol=1e-9)
| Set the pressure (Pa) and specific volume (m^3/kg).
virtual void | setState_UP (double u, double p, double tol=1e-9)
| Set the specific internal energy (J/kg) and pressure (Pa).
virtual void | setState_VH (double v, double h, double tol=1e-9)
| Set the specific volume (m^3/kg) and the specific enthalpy (J/kg)
virtual void | setState_TH (double t, double h, double tol=1e-9)
| Set the temperature (K) and the specific enthalpy (J/kg)
virtual void | setState_SH (double s, double h, double tol=1e-9)
| Set the specific entropy (J/kg/K) and the specific enthalpy (J/kg)
void | setState_RP (double rho, double p)
| Set the density (kg/m**3) and pressure (Pa) at constant composition.
virtual void | setState_DP (double rho, double p)
| Set the density (kg/m**3) and pressure (Pa) at constant composition.
virtual void | setState_RPX (double rho, double p, const double *x)
| Set the density (kg/m**3), pressure (Pa) and mole fractions.
virtual void | setState_RPX (double rho, double p, const Composition &x)
| Set the density (kg/m**3), pressure (Pa) and mole fractions.
virtual void | setState_RPX (double rho, double p, const string &x)
| Set the density (kg/m**3), pressure (Pa) and mole fractions.
virtual void | setState_RPY (double rho, double p, const double *y)
| Set the density (kg/m**3), pressure (Pa) and mass fractions.
virtual void | setState_RPY (double rho, double p, const Composition &y)
| Set the density (kg/m**3), pressure (Pa) and mass fractions.
virtual void | setState_RPY (double rho, double p, const string &y)
| Set the density (kg/m**3), pressure (Pa) and mass fractions.
virtual void | setState (const AnyMap &state)
| Set the state using an AnyMap containing any combination of properties supported by the thermodynamic model.
void | setMixtureFraction (double mixFrac, const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar)
| Set the mixture composition according to the mixture fraction = kg fuel / (kg oxidizer + kg fuel)
void | setMixtureFraction (double mixFrac, const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar)
| Set the mixture composition according to the mixture fraction = kg fuel / (kg oxidizer + kg fuel)
void | setMixtureFraction (double mixFrac, const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar)
| Set the mixture composition according to the mixture fraction = kg fuel / (kg oxidizer + kg fuel)
double | mixtureFraction (const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar, const string &element="Bilger") const
| Compute the mixture fraction = kg fuel / (kg oxidizer + kg fuel) for the current mixture given fuel and oxidizer compositions.
double | mixtureFraction (const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar, const string &element="Bilger") const
| Compute the mixture fraction = kg fuel / (kg oxidizer + kg fuel) for the current mixture given fuel and oxidizer compositions.
double | mixtureFraction (const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar, const string &element="Bilger") const
| Compute the mixture fraction = kg fuel / (kg oxidizer + kg fuel) for the current mixture given fuel and oxidizer compositions.
void | setEquivalenceRatio (double phi, const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar)
| Set the mixture composition according to the equivalence ratio.
void | setEquivalenceRatio (double phi, const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar)
| Set the mixture composition according to the equivalence ratio.
void | setEquivalenceRatio (double phi, const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar)
| Set the mixture composition according to the equivalence ratio.
double | equivalenceRatio (const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar) const
| Compute the equivalence ratio for the current mixture given the compositions of fuel and oxidizer.
double | equivalenceRatio (const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar) const
| Compute the equivalence ratio for the current mixture given the compositions of fuel and oxidizer.
double | equivalenceRatio (const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar) const
| Compute the equivalence ratio for the current mixture given the compositions of fuel and oxidizer.
double | stoichAirFuelRatio (const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar) const
| Compute the stoichiometric air to fuel ratio (kg oxidizer / kg fuel) given fuel and oxidizer compositions.
double | stoichAirFuelRatio (const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar) const
| Compute the stoichiometric air to fuel ratio (kg oxidizer / kg fuel) given fuel and oxidizer compositions.
double | stoichAirFuelRatio (const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar) const
| Compute the stoichiometric air to fuel ratio (kg oxidizer / kg fuel) given fuel and oxidizer compositions.
void | equilibrate (const string &XY, const string &solver="auto", double rtol=1e-9, int max_steps=50000, int max_iter=100, int estimate_equil=0, int log_level=0)
| Equilibrate a ThermoPhase object.
virtual void | setToEquilState (const double *mu_RT)
| This method is used by the ChemEquil equilibrium solver.
virtual bool | compatibleWithMultiPhase () const
| Indicates whether this phase type can be used with class MultiPhase for equilibrium calculations.
virtual double | satTemperature (double p) const
| Return the saturation temperature given the pressure.
virtual double | vaporFraction () const
| Return the fraction of vapor at the current conditions.
virtual void | setState_Tsat (double t, double x)
| Set the state to a saturated system at a particular temperature.
virtual void | setState_Psat (double p, double x)
| Set the state to a saturated system at a particular pressure.
void | setState_TPQ (double T, double P, double Q)
| Set the temperature, pressure, and vapor fraction (quality).
bool | addSpecies (shared_ptr< Species > spec) override
| Add a Species to this Phase.
void | modifySpecies (size_t k, shared_ptr< Species > spec) override
| Modify the thermodynamic data associated with a species.
virtual MultiSpeciesThermo & | speciesThermo (int k=-1)
| Return a changeable reference to the calculation manager for species reference-state thermodynamic properties.
virtual const MultiSpeciesThermo & | speciesThermo (int k=-1) const
void | initThermoFile (const string &inputFile, const string &id)
| Initialize a ThermoPhase object using an input file.
virtual void | initThermo ()
| Initialize the ThermoPhase object after all species have been set up.
virtual void | setParameters (const AnyMap &phaseNode, const AnyMap &rootNode=AnyMap())
| Set equation of state parameters from an AnyMap phase description.
AnyMap | parameters (bool withInput=true) const
| Returns the parameters of a ThermoPhase object such that an identical one could be reconstructed using the newThermo(AnyMap&) function.
virtual void | getSpeciesParameters (const string &name, AnyMap &speciesNode) const
| Get phase-specific parameters of a Species object such that an identical one could be reconstructed and added to this phase.
const AnyMap & | input () const
| Access input data associated with the phase description.
AnyMap & | input ()
void | invalidateCache () override
| Invalidate any cached values which are normally updated only when a change in state is detected.
virtual void | getdlnActCoeffds (const double dTds, const double *const dXds, double *dlnActCoeffds) const
| Get the change in activity coefficients wrt changes in state (temp, mole fraction, etc) along a line in parameter space or along a line in physical space.
virtual void | getdlnActCoeffdlnX_diag (double *dlnActCoeffdlnX_diag) const
| Get the array of ln mole fraction derivatives of the log activity coefficients - diagonal component only.
virtual void | getdlnActCoeffdlnN_diag (double *dlnActCoeffdlnN_diag) const
| Get the array of log species mole number derivatives of the log activity coefficients.
virtual void | getdlnActCoeffdlnN (const size_t ld, double *const dlnActCoeffdlnN)
| Get the array of derivatives of the log activity coefficients with respect to the log of the species mole numbers.
virtual void | getdlnActCoeffdlnN_numderiv (const size_t ld, double *const dlnActCoeffdlnN)
virtual string | report (bool show_thermo=true, double threshold=-1e-14) const
| returns a summary of the state of the phase as a string
virtual void | reportCSV (std::ofstream &csvFile) const
| returns a summary of the state of the phase to a comma separated file.
Public Member Functions inherited from Phase
| Phase ()=default
| Default constructor.
| Phase (const Phase &)=delete
Phase & | operator= (const Phase &)=delete
virtual bool | isPure () const
| Return whether phase represents a pure (single species) substance.
virtual bool | hasPhaseTransition () const
| Return whether phase represents a substance with phase transitions.
virtual bool | isCompressible () const
| Return whether phase represents a compressible substance.
virtual map< string, size_t > | nativeState () const
| Return a map of properties defining the native state of a substance.
string | nativeMode () const
| Return string acronym representing the native state of a Phase.
virtual vector< string > | fullStates () const
| Return a vector containing full states defining a phase.
virtual vector< string > | partialStates () const
| Return a vector of settable partial property sets within a phase.
virtual size_t | stateSize () const
| Return size of vector defining internal state of the phase.
void | saveState (vector< double > &state) const
| Save the current internal state of the phase.
virtual void | saveState (size_t lenstate, double *state) const
| Write to array 'state' the current internal state.
void | restoreState (const vector< double > &state)
| Restore a state saved on a previous call to saveState.
virtual void | restoreState (size_t lenstate, const double *state)
| Restore the state of the phase from a previously saved state vector.
double | molecularWeight (size_t k) const
| Molecular weight of species `k`.
void | getMolecularWeights (vector< double > &weights) const
| Copy the vector of molecular weights into vector weights.
void | getMolecularWeights (double *weights) const
| Copy the vector of molecular weights into array weights.
const vector< double > & | molecularWeights () const
| Return a const reference to the internal vector of molecular weights.
const vector< double > & | inverseMolecularWeights () const
| Return a const reference to the internal vector of molecular weights.
void | getCharges (double *charges) const
| Copy the vector of species charges into array charges.
virtual void | setMolesNoTruncate (const double *const N)
| Set the state of the object with moles in [kmol].
double | elementalMassFraction (const size_t m) const
| Elemental mass fraction of element m.
double | elementalMoleFraction (const size_t m) const
| Elemental mole fraction of element m.
const double * | moleFractdivMMW () const
| Returns a const pointer to the start of the moleFraction/MW array.
double | charge (size_t k) const
| Dimensionless electrical charge of a single molecule of species k The charge is normalized by the the magnitude of the electron charge.
double | chargeDensity () const
| Charge density [C/m^3].
size_t | nDim () const
| Returns the number of spatial dimensions (1, 2, or 3)
void | setNDim (size_t ndim)
| Set the number of spatial dimensions (1, 2, or 3).
virtual bool | ready () const
| Returns a bool indicating whether the object is ready for use.
int | stateMFNumber () const
| Return the State Mole Fraction Number.
bool | caseSensitiveSpecies () const
| Returns `true` if case sensitive species names are enforced.
void | setCaseSensitiveSpecies (bool cflag=true)
| Set flag that determines whether case sensitive species are enforced in look-up operations, for example speciesIndex.
vector< double > | getCompositionFromMap (const Composition &comp) const
| Converts a Composition to a vector with entries for each species Species that are not specified are set to zero in the vector.
void | massFractionsToMoleFractions (const double *Y, double *X) const
| Converts a mixture composition from mole fractions to mass fractions.
void | moleFractionsToMassFractions (const double *X, double *Y) const
| Converts a mixture composition from mass fractions to mole fractions.
string | name () const
| Return the name of the phase.
void | setName (const string &nm)
| Sets the string name for the phase.
string | elementName (size_t m) const
| Name of the element with index m.
size_t | elementIndex (const string &name) const
| Return the index of element named 'name'.
const vector< string > & | elementNames () const
| Return a read-only reference to the vector of element names.
double | atomicWeight (size_t m) const
| Atomic weight of element m.
double | entropyElement298 (size_t m) const
| Entropy of the element in its standard state at 298 K and 1 bar.
int | atomicNumber (size_t m) const
| Atomic number of element m.
int | elementType (size_t m) const
| Return the element constraint type Possible types include:
int | changeElementType (int m, int elem_type)
| Change the element type of the mth constraint Reassigns an element type.
const vector< double > & | atomicWeights () const
| Return a read-only reference to the vector of atomic weights.
size_t | nElements () const
| Number of elements.
void | checkElementIndex (size_t m) const
| Check that the specified element index is in range.
void | checkElementArraySize (size_t mm) const
| Check that an array size is at least nElements().
double | nAtoms (size_t k, size_t m) const
| Number of atoms of element `m` in species `k`.
void | getAtoms (size_t k, double *atomArray) const
| Get a vector containing the atomic composition of species k.
size_t | speciesIndex (const string &name) const
| Returns the index of a species named 'name' within the Phase object.
string | speciesName (size_t k) const
| Name of the species with index k.
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.
const vector< string > & | speciesNames () const
| Return a const reference to the vector of species names.
size_t | nSpecies () const
| Returns the number of species in the phase.
void | checkSpeciesIndex (size_t k) const
| Check that the specified species index is in range.
void | checkSpeciesArraySize (size_t kk) const
| Check that an array size is at least nSpecies().
void | setMoleFractionsByName (const Composition &xMap)
| Set the species mole fractions by name.
void | setMoleFractionsByName (const string &x)
| Set the mole fractions of a group of species by name.
void | setMassFractionsByName (const Composition &yMap)
| Set the species mass fractions by name.
void | setMassFractionsByName (const string &x)
| Set the species mass fractions by name.
void | setState_TRX (double t, double dens, const double *x)
| Set the internally stored temperature (K), density, and mole fractions.
void | setState_TRX (double t, double dens, const Composition &x)
| Set the internally stored temperature (K), density, and mole fractions.
void | setState_TRY (double t, double dens, const double *y)
| Set the internally stored temperature (K), density, and mass fractions.
void | setState_TRY (double t, double dens, const Composition &y)
| Set the internally stored temperature (K), density, and mass fractions.
void | setState_TNX (double t, double n, const double *x)
| Set the internally stored temperature (K), molar density (kmol/m^3), and mole fractions.
void | setState_TR (double t, double rho)
| Set the internally stored temperature (K) and density (kg/m^3)
void | setState_TD (double t, double rho)
| Set the internally stored temperature (K) and density (kg/m^3)
void | setState_TX (double t, double *x)
| Set the internally stored temperature (K) and mole fractions.
void | setState_TY (double t, double *y)
| Set the internally stored temperature (K) and mass fractions.
void | setState_RX (double rho, double *x)
| Set the density (kg/m^3) and mole fractions.
void | setState_RY (double rho, double *y)
| Set the density (kg/m^3) and mass fractions.
Composition | getMoleFractionsByName (double threshold=0.0) const
| Get the mole fractions by name.
double | moleFraction (size_t k) const
| Return the mole fraction of a single species.
double | moleFraction (const string &name) const
| Return the mole fraction of a single species.
Composition | getMassFractionsByName (double threshold=0.0) const
| Get the mass fractions by name.
double | massFraction (size_t k) const
| Return the mass fraction of a single species.
double | massFraction (const string &name) const
| Return the mass fraction of a single species.
void | getMoleFractions (double *const x) const
| Get the species mole fraction vector.
virtual void | setMoleFractions (const double *const x)
| Set the mole fractions to the specified values.
virtual void | setMoleFractions_NoNorm (const double *const x)
| Set the mole fractions to the specified values without normalizing.
void | getMassFractions (double *const y) const
| Get the species mass fractions.
const double * | massFractions () const
| Return a const pointer to the mass fraction array.
virtual void | setMassFractions (const double *const y)
| Set the mass fractions to the specified values and normalize them.
virtual void | setMassFractions_NoNorm (const double *const y)
| Set the mass fractions to the specified values without normalizing.
virtual void | getConcentrations (double *const c) const
| Get the species concentrations (kmol/m^3).
virtual double | concentration (const size_t k) const
| Concentration of species k.
virtual void | setConcentrations (const double *const conc)
| Set the concentrations to the specified values within the phase.
virtual void | setConcentrationsNoNorm (const double *const conc)
| Set the concentrations without ignoring negative concentrations.
double | temperature () const
| Temperature (K).
virtual double | electronTemperature () const
| Electron Temperature (K)
virtual double | pressure () const
| Return the thermodynamic pressure (Pa).
virtual double | density () const
| Density (kg/m^3).
virtual double | molarDensity () const
| Molar density (kmol/m^3).
virtual double | molarVolume () const
| Molar volume (m^3/kmol).
virtual void | setDensity (const double density_)
| Set the internally stored density (kg/m^3) of the phase.
virtual void | setMolarDensity (const double molarDensity)
| Set the internally stored molar density (kmol/m^3) of the phase.
virtual void | setElectronTemperature (double etemp)
| Set the internally stored electron temperature of the phase (K).
double | mean_X (const double *const Q) const
| Evaluate the mole-fraction-weighted mean of an array Q.
double | mean_X (const vector< double > &Q) const
| Evaluate the mole-fraction-weighted mean of an array Q.
double | meanMolecularWeight () const
| The mean molecular weight. Units: (kg/kmol)
double | sum_xlogx () const
| Evaluate \( \sum_k X_k \ln X_k \).
size_t | addElement (const string &symbol, double weight=-12345.0, int atomicNumber=0, double entropy298=ENTROPY298_UNKNOWN, int elem_type=CT_ELEM_TYPE_ABSPOS)
| Add an element.
void | addSpeciesAlias (const string &name, const string &alias)
| Add a species alias (that is, a user-defined alternative species name).
virtual vector< string > | findIsomers (const Composition &compMap) const
| Return a vector with isomers names matching a given composition map.
virtual vector< string > | findIsomers (const string &comp) const
| Return a vector with isomers names matching a given composition string.
shared_ptr< Species > | species (const string &name) const
| Return the Species object for the named species.
shared_ptr< Species > | species (size_t k) const
| Return the Species object for species whose index is k.
void | ignoreUndefinedElements ()
| Set behavior when adding a species containing undefined elements to just skip the species.
void | addUndefinedElements ()
| Set behavior when adding a species containing undefined elements to add those elements to the phase.
void | throwUndefinedElements ()
| Set the behavior when adding a species containing undefined elements to throw an exception.

## Protected Member Functions
void | compositionChanged () override
| Apply changes to the state which are needed after the composition changes.
virtual void | _updateReferenceStateThermo () const
| Updates the reference state thermodynamic functions at the current T of the solution.
Critical State Properties.
double | critTemperature () const override
| Critical temperature (K).
double | critPressure () const override
| Critical pressure (Pa).
double | critVolume () const override
| Critical volume (m3/kmol).
double | critCompressibility () const override
| Critical compressibility (unitless).
double | critDensity () const override
| Critical density (kg/m3).
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.
Protected Member Functions inherited from ThermoPhase
virtual void | getParameters (AnyMap &phaseNode) const
| Store the parameters of a ThermoPhase object such that an identical one could be reconstructed using the newThermo(AnyMap&) function.
virtual void | getCsvReportData (vector< string > &names, vector< vector< double > > &data) const
| Fills `names` and `data` with the column names and species thermo properties to be included in the output of the reportCSV method.
Protected Member Functions inherited from Phase
void | assertCompressible (const string &setter) const
| Ensure that phase is compressible.
void | assignDensity (const double density_)
| Set the internally stored constant density (kg/m^3) of the phase.
void | setMolecularWeight (const int k, const double mw)
| Set the molecular weight of a single species to a given value.

## Protected Attributes
vector< double > | m_tmpV
| Temporary storage - length = m_kk.
vector< double > | moleFractions_
| Storage for the current values of the mole fractions of the species.
int | iState_ = FLUID_GAS
| Current state of the fluid.
int | forcedState_ = FLUID_UNDEFINED
| Force the system to be on a particular side of the spinodal curve.
vector< double > | m_h0_RT
| Temporary storage for dimensionless reference state enthalpies.
vector< double > | m_cp0_R
| Temporary storage for dimensionless reference state heat capacities.
vector< double > | m_g0_RT
| Temporary storage for dimensionless reference state Gibbs energies.
vector< double > | m_s0_R
| Temporary storage for dimensionless reference state entropies.
Protected Attributes inherited from ThermoPhase
MultiSpeciesThermo | m_spthermo
| Pointer to the calculation manager for species reference-state thermodynamic properties.
AnyMap | m_input
| Data supplied via setParameters.
double | m_phi = 0.0
| Stored value of the electric potential for this phase. Units are Volts.
bool | m_chargeNeutralityNecessary = false
| Boolean indicating whether a charge neutrality condition is a necessity.
int | m_ssConvention = cSS_CONVENTION_TEMPERATURE
| Contains the standard state convention.
double | m_tlast = 0.0
| last value of the temperature processed by reference state
Protected Attributes inherited from Phase
ValueCache | m_cache
| Cached for saved calculations within each ThermoPhase.
size_t | m_kk = 0
| Number of species in the phase.
size_t | m_ndim = 3
| Dimensionality of the phase.
vector< double > | m_speciesComp
| Atomic composition of the species.
vector< double > | m_speciesCharge
| Vector of species charges. length m_kk.
map< string, shared_ptr< Species > > | m_species
UndefElement::behavior | m_undefinedElementBehavior = UndefElement::add
| Flag determining behavior when adding species with an undefined element.
bool | m_caseSensitiveSpecies = false
| Flag determining whether case sensitive species names are enforced.

## Thermodynamic Values for the Species Reference States
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().
void | getEnthalpy_RT_ref (double *hrt) const override
| Returns the vector of nondimensional enthalpies of the reference state at the current temperature of the solution and the reference pressure for the species.
void | getGibbs_RT_ref (double *grt) const override
| Returns the vector of nondimensional Gibbs Free Energies of the reference state at the current temperature of the solution and the reference pressure for the species.
void | getGibbs_ref (double *g) const override
| Returns the vector of the Gibbs function of the reference state at the current temperature of the solution and the reference pressure for the species.
void | getEntropy_R_ref (double *er) const override
| Returns the vector of nondimensional entropies of the reference state at the current temperature of the solution and the reference pressure for each species.
void | getCp_R_ref (double *cprt) const override
| Returns the vector of nondimensional constant pressure heat capacities of the reference state at the current temperature of the solution and reference pressure for each species.
void | getStandardVolumes_ref (double *vol) const override
| Get the molar volumes of the species reference states at the current T and P_ref of the solution.
const vector< double > & | 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.

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

## Constructor & Destructor Documentation

## ◆ MixtureFugacityTP()

MixtureFugacityTP | ( |  | ) |
| default

Constructor.

## Member Function Documentation

## ◆ type()

string type | ( |  | ) | const
| inline override 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.

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

Reimplemented from Phase.

Reimplemented in PengRobinson, and RedlichKwongMFTP.

Definition at line 78 of file MixtureFugacityTP.h.

## ◆ standardStateConvention()

int standardStateConvention | ( |  | ) | const
| override 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 21 of file MixtureFugacityTP.cpp.

## ◆ setForcedSolutionBranch()

void setForcedSolutionBranch | ( | int | solnBranch | ) |

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 26 of file MixtureFugacityTP.cpp.

## ◆ forcedSolutionBranch()

int forcedSolutionBranch | ( |  | ) | const

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 31 of file MixtureFugacityTP.cpp.

## ◆ reportSolnBranchActual()

int reportSolnBranchActual | ( |  | ) | const

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 36 of file MixtureFugacityTP.cpp.

## ◆ enthalpy_mole()

double enthalpy_mole | ( |  | ) | const
| override virtual

Molar enthalpy. Units: J/kmol.

Reimplemented from ThermoPhase.

Definition at line 42 of file MixtureFugacityTP.cpp.

## ◆ entropy_mole()

double entropy_mole | ( |  | ) | const
| override virtual

Molar entropy. Units: J/kmol/K.

Reimplemented from ThermoPhase.

Definition at line 50 of file MixtureFugacityTP.cpp.

## ◆ getChemPotentials_RT()

void getChemPotentials_RT | ( | double * | mu | ) | const
| override 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.

Deprecated:
  To be removed after Cantera 3.0. Use getChemPotentials() instead.

Reimplemented from ThermoPhase.

Reimplemented in RedlichKwongMFTP.

Definition at line 60 of file MixtureFugacityTP.cpp.

## ◆ getStandardChemPotentials()

void getStandardChemPotentials | ( | double * | mu | ) | const
| override 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 72 of file MixtureFugacityTP.cpp.

## ◆ getEnthalpy_RT()

void getEnthalpy_RT | ( | double * | hrt | ) | const
| override 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 81 of file MixtureFugacityTP.cpp.

## ◆ getEntropy_R()

void getEntropy_R | ( | double * | sr | ) | const
| override 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 86 of file MixtureFugacityTP.cpp.

## ◆ getGibbs_RT()

void getGibbs_RT | ( | double * | grt | ) | const
| override 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 95 of file MixtureFugacityTP.cpp.

## ◆ getPureGibbs()

void getPureGibbs | ( | double * | gpure | ) | const
| override 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 104 of file MixtureFugacityTP.cpp.

## ◆ getIntEnergy_RT()

void getIntEnergy_RT | ( | double * | urt | ) | const
| override 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 113 of file MixtureFugacityTP.cpp.

## ◆ getCp_R()

void getCp_R | ( | double * | cpr | ) | const
| override 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 121 of file MixtureFugacityTP.cpp.

## ◆ getStandardVolumes()

void getStandardVolumes | ( | double * | vol | ) | const
| override 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 126 of file MixtureFugacityTP.cpp.

## ◆ setTemperature()

void setTemperature | ( | const double | temp | ) |
| override 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 191 of file MixtureFugacityTP.cpp.

## ◆ setPressure()

void setPressure | ( | double | p | ) |
| override 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 200 of file MixtureFugacityTP.cpp.

## ◆ compositionChanged()

void compositionChanged | ( |  | ) |
| override 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 264 of file MixtureFugacityTP.cpp.

## ◆ _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 734 of file MixtureFugacityTP.cpp.

## ◆ getEnthalpy_RT_ref()

void getEnthalpy_RT_ref | ( | double * | hrt | ) | const
| override virtual

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

Parameters

  hrt | Output vector containing the nondimensional reference state enthalpies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 135 of file MixtureFugacityTP.cpp.

## ◆ getGibbs_RT_ref()

void getGibbs_RT_ref | ( | double * | grt | ) | const
| override 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 140 of file MixtureFugacityTP.cpp.

## ◆ gibbs_RT_ref()

const vector< double > & 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 151 of file MixtureFugacityTP.cpp.

## ◆ getGibbs_ref()

void getGibbs_ref | ( | double * | g | ) | const
| override 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 145 of file MixtureFugacityTP.cpp.

## ◆ getEntropy_R_ref()

void getEntropy_R_ref | ( | double * | er | ) | const
| override 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 156 of file MixtureFugacityTP.cpp.

## ◆ getCp_R_ref()

void getCp_R_ref | ( | double * | cprt | ) | const
| override 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 161 of file MixtureFugacityTP.cpp.

## ◆ getStandardVolumes_ref()

void getStandardVolumes_ref | ( | double * | vol | ) | const
| override 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 166 of file MixtureFugacityTP.cpp.

## ◆ addSpecies()

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

Add a Species to this Phase.

Returns `true` if the species was successfully added, or `false` if the species was ignored.

Derived classes which need to size arrays according to the number of species should overload this method. The derived class implementation should call the base class method, and, if this returns `true` (indicating that the species has been added), adjust their array sizes accordingly.

See also
  ignoreUndefinedElements addUndefinedElements throwUndefinedElements

Reimplemented from Phase.

Reimplemented in PengRobinson, and RedlichKwongMFTP.

Definition at line 173 of file MixtureFugacityTP.cpp.

## ◆ z()

double z | ( |  | ) | const
| protected

Calculate the value of z.

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

returns the value of z

Definition at line 280 of file MixtureFugacityTP.cpp.

## ◆ sresid()

double sresid | ( |  | ) | const
| protected virtual

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

Here we use the current state conditions

Returns
  the change in entropy in units of J kmol-1 K-1.

Reimplemented in PengRobinson, and RedlichKwongMFTP.

Definition at line 285 of file MixtureFugacityTP.cpp.

## ◆ hresid()

double hresid | ( |  | ) | const
| protected virtual

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

Here we use the current state conditions

Returns
  the change in entropy in units of J kmol-1.

Reimplemented in PengRobinson, and RedlichKwongMFTP.

Definition at line 290 of file MixtureFugacityTP.cpp.

## ◆ psatEst()

double psatEst | ( | double | 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 295 of file MixtureFugacityTP.cpp.

## ◆ liquidVolEst()

double liquidVolEst | ( | double | TKelvin,
|  | double & | 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 306 of file MixtureFugacityTP.cpp.

## ◆ densityCalc()

double densityCalc | ( | double | TKelvin,
|  | double | pressure,
|  | int | phaseRequested,
|  | double | 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 311 of file MixtureFugacityTP.cpp.

## ◆ corr0()

int corr0 | ( | double | TKelvin,
|  | double | pres,
|  | double & | densLiq,
|  | double & | densGas,
|  | double & | liqGRT,
|  | double & | 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 452 of file MixtureFugacityTP.cpp.

## ◆ 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 481 of file MixtureFugacityTP.cpp.

## ◆ densSpinodalLiquid()

double 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 522 of file MixtureFugacityTP.cpp.

## ◆ densSpinodalGas()

double 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 527 of file MixtureFugacityTP.cpp.

## ◆ calculatePsat()

double calculatePsat | ( | double | TKelvin,
|  | double & | molarVolGas,
|  | double & | 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 539 of file MixtureFugacityTP.cpp.

## ◆ satPressure()

double satPressure | ( | double | TKelvin | ) |
| override 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 532 of file MixtureFugacityTP.cpp.

## ◆ getActivityConcentrations()

void getActivityConcentrations | ( | double * | c | ) | const
| override 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 271 of file MixtureFugacityTP.cpp.

## ◆ dpdVCalc()

double dpdVCalc | ( | double | TKelvin,
|  | double | molarVol,
|  | double & | 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 729 of file MixtureFugacityTP.cpp.

## ◆ updateMixingExpressions()

void updateMixingExpressions | ( |  | ) |
| protected virtual

Reimplemented in PengRobinson, and RedlichKwongMFTP.

Definition at line 448 of file MixtureFugacityTP.cpp.

## ◆ critTemperature()

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

Critical temperature (K).

Reimplemented from ThermoPhase.

Definition at line 756 of file MixtureFugacityTP.cpp.

## ◆ critPressure()

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

Critical pressure (Pa).

Reimplemented from ThermoPhase.

Definition at line 763 of file MixtureFugacityTP.cpp.

## ◆ critVolume()

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

Critical volume (m3/kmol).

Reimplemented from ThermoPhase.

Definition at line 770 of file MixtureFugacityTP.cpp.

## ◆ critCompressibility()

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

Critical compressibility (unitless).

Reimplemented from ThermoPhase.

Definition at line 777 of file MixtureFugacityTP.cpp.

## ◆ critDensity()

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

Critical density (kg/m3).

Reimplemented from ThermoPhase.

Definition at line 784 of file MixtureFugacityTP.cpp.

## ◆ calcCriticalConditions()

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

Definition at line 792 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 Nickalls' method [nickalls1993].

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 797 of file MixtureFugacityTP.cpp.

## Member Data Documentation

## ◆ m_tmpV

vector<double> m_tmpV
| mutable protected

Temporary storage - length = m_kk.

Definition at line 288 of file MixtureFugacityTP.h.

## ◆ moleFractions_

vector<double> 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 535 of file MixtureFugacityTP.h.

## ◆ iState_

int iState_ = FLUID_GAS
| protected

Current state of the fluid.

There are three possible states of the fluid:

- FLUID_GAS
- FLUID_LIQUID
- FLUID_SUPERCRIT

Definition at line 544 of file MixtureFugacityTP.h.

## ◆ forcedState_

int forcedState_ = FLUID_UNDEFINED
| protected

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

Definition at line 547 of file MixtureFugacityTP.h.

## ◆ m_h0_RT

vector<double> m_h0_RT
| mutable protected

Temporary storage for dimensionless reference state enthalpies.

Definition at line 550 of file MixtureFugacityTP.h.

## ◆ m_cp0_R

vector<double> m_cp0_R
| mutable protected

Temporary storage for dimensionless reference state heat capacities.

Definition at line 553 of file MixtureFugacityTP.h.

## ◆ m_g0_RT

vector<double> m_g0_RT
| mutable protected

Temporary storage for dimensionless reference state Gibbs energies.

Definition at line 556 of file MixtureFugacityTP.h.

## ◆ m_s0_R

vector<double> m_s0_R
| mutable protected

Temporary storage for dimensionless reference state entropies.

Definition at line 559 of file MixtureFugacityTP.h.

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

- MixtureFugacityTP.h
- MixtureFugacityTP.cpp