Cantera 2.6.0

Public Member Functions | Protected Types | Protected Member Functions | Protected Attributes | Static Private Attributes | List of all members
RedlichKwongMFTP Class Reference
Models of Phases of Matter » Thermodynamic Properties

Implementation of a multi-species Redlich-Kwong equation of state. More...

`#include <RedlichKwongMFTP.h>`

Inheritance diagram for RedlichKwongMFTP:
[legend]
Collaboration diagram for RedlichKwongMFTP:
[legend]

## Public Member Functions
| RedlichKwongMFTP (const std::string &infile="", const std::string &id="")
| Construct a RedlichKwongMFTP object from an input file. More...
| RedlichKwongMFTP (XML_Node &phaseRef, const std::string &id="")
| Construct and initialize a RedlichKwongMFTP object directly from an XML database. More...
virtual std::string | type () const
| String indicating the thermodynamic model implemented. More...
virtual doublereal | standardConcentration (size_t k=0) const
| Returns the standard concentration \( C^0_k \), which is used to normalize the generalized concentration. More...
virtual void | getActivityCoefficients (doublereal *ac) const
| Get the array of non-dimensional activity coefficients at the current solution temperature, pressure, and solution concentration. More...
virtual doublereal | liquidVolEst (doublereal TKelvin, doublereal &pres) const
| Estimate for the molar volume of the liquid. More...
virtual doublereal | densityCalc (doublereal T, doublereal pressure, int phase, doublereal rhoguess)
| Calculates the density given the temperature and the pressure and a guess at the density. 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...
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...
void | pressureDerivatives () const
| Calculate dpdV and dpdT at the current conditions. More...
virtual void | updateMixingExpressions ()
| Update the a and b parameters. More...
void | calculateAB (doublereal temp, doublereal &aCalc, doublereal &bCalc) const
| Calculate the a and the b parameters given the temperature. More...
doublereal | da_dt () const
void | calcCriticalConditions (doublereal &pc, doublereal &tc, doublereal &vc) const
int | solveCubic (double T, double pres, double a, double b, double Vroot[3]) const
| Prepare variables and call the function to solve the cubic equation of state. More...
Molar Thermodynamic properties
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...
Mechanical Properties
virtual doublereal | pressure () const
| Return the thermodynamic pressure (Pa). More...
Partial Molar Properties of the Solution
virtual void | getChemPotentials_RT (doublereal *mu) const
| Get the array of non-dimensional species chemical potentials. More...
virtual void | getChemPotentials (doublereal *mu) const
| Get the species chemical potentials. Units: J/kmol. More...
virtual void | getPartialMolarEnthalpies (doublereal *hbar) const
| Returns an array of partial molar enthalpies for the species in the mixture. More...
virtual void | getPartialMolarEntropies (doublereal *sbar) const
| Returns an array of partial molar entropies of the species in the solution. More...
virtual void | getPartialMolarIntEnergies (doublereal *ubar) const
| Return an array of partial molar internal energies for the species in the mixture. More...
virtual void | getPartialMolarCp (double *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...
Public Member Functions inherited from MixtureFugacityTP
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...
| MixtureFugacityTP ()
| Constructor. 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...
virtual double | enthalpy_mole () const
| Molar enthalpy. Units: J/kmol. More...
virtual double | entropy_mole () const
| Molar entropy. Units: J/kmol/K. More...
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...
virtual void | setStateFromXML (const XML_Node &state)
| Set the initial state of the phase to the conditions specified in the state XML element. More...
virtual void | 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...
int | phaseState (bool checkState=false) const
| Returns the Phase State flag for the current state of the object. 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...
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 | 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 | 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 | getLnActivityCoefficients (doublereal *lnac) const
| Get the array of non-dimensional molar-based ln activity coefficients at the current solution temperature, pressure, and solution concentration. More...
void | getElectrochemPotentials (doublereal *mu) const
| Get the species electrochemical potentials. More...
virtual void | getIntEnergy_RT_ref (doublereal *urt) const
| Returns the vector of nondimensional internal Energies of the reference state at the current temperature of the solution and the reference pressure for each species. More...
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 | 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...
const AnyMap & | input () const
| Access input data associated with the phase description. More...
AnyMap & | input ()
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 | 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 Types
enum class | CoeffSource { EoS , CritProps , Database }

## Protected Member Functions
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...
Protected Member Functions inherited from MixtureFugacityTP
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...
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...
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...
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...
doublereal | z () const
| Calculate the value of z. 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...
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
int | m_formTempParam
| Form of the temperature parameterization. More...
doublereal | m_b_current
| Value of b in the equation of state. More...
doublereal | m_a_current
| Value of a in the equation of state. More...
vector_fp | a_vec_Curr_
vector_fp | b_vec_Curr_
Array2D | a_coeff_vec
std::map< std::string, std::map< std::string, std::pair< double, double > > > | m_binaryParameters
| Explicitly-specified binary interaction parameters. More...
std::vector< CoeffSource > | m_coeffSource
| For each species, specifies the source of the a and b coefficients. More...
int | NSolns_
doublereal | Vroot_ [3]
vector_fp | m_pp
| Temporary storage - length = m_kk. More...
vector_fp | m_partialMolarVolumes
doublereal | dpdV_
| The derivative of the pressure wrt the volume. More...
doublereal | dpdT_
| The derivative of the pressure wrt the temperature. More...
vector_fp | dpdni_
| Vector of derivatives of pressure wrt mole number. More...
Protected Attributes inherited from MixtureFugacityTP
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...

## Static Private Attributes
static const doublereal | omega_a = 4.27480233540E-01
| Omega constant for a -> value of a in terms of critical properties. More...
static const doublereal | omega_b = 8.66403499650E-02
| Omega constant for b. More...
static const doublereal | omega_vc = 3.33333333333333E-01
| Omega constant for the critical molar volume. More...

## Initialization Methods - For Internal use
virtual bool | addSpecies (shared_ptr< Species > spec)
virtual void | setParametersFromXML (const XML_Node &thermoNode)
| Set equation of state parameter values from XML entries. More...
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 | 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...
virtual std::vector< double > | getCoeff (const std::string &iName)
| Retrieve a and b coefficients by looking up tabulated critical parameters. More...
void | setSpeciesCoeffs (const std::string &species, double a0, double a1, double b)
| Set the pure fluid interaction parameters for a species. More...
void | setBinaryCoeffs (const std::string &species_i, const std::string &species_j, double a0, double a1)
| Set values for the interaction parameter between two species. More...
void | readXMLPureFluid (XML_Node &pureFluidParam)
| Read the pure species RedlichKwong input parameters. More...
void | readXMLCrossFluid (XML_Node &pureFluidParam)
| Read the cross species RedlichKwong input parameters. More...

## Detailed Description

Implementation of a multi-species Redlich-Kwong equation of state.

Definition at line 19 of file RedlichKwongMFTP.h.

## Member Enumeration Documentation

## ◆ CoeffSource

enum class CoeffSource
| strong protected

Definition at line 284 of file RedlichKwongMFTP.h.

## Constructor & Destructor Documentation

## ◆ RedlichKwongMFTP() [1/2]

RedlichKwongMFTP | ( | const std::string & | infile = `""`,
|  | const std::string & | id = `""`
| ) |  |
| explicit

Construct a RedlichKwongMFTP object from an input file.

Parameters

  infile | Name of the input file containing the phase definition. If blank, an empty phase will be created.
  id | name (ID) of the phase in the input file. If empty, the first phase definition in the input file will be used.

Definition at line 26 of file RedlichKwongMFTP.cpp.

References ThermoPhase::initThermoFile().

## ◆ RedlichKwongMFTP() [2/2]

RedlichKwongMFTP | ( | XML_Node & | phaseRef,
|  | const std::string & | id = `""`
| ) |  |

Construct and initialize a RedlichKwongMFTP object directly from an XML database.

Parameters

  phaseRef | XML phase node containing the description of the phase
  id | id attribute containing the name of the phase. (default is the empty string)

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

Definition at line 38 of file RedlichKwongMFTP.cpp.

References Cantera::importPhase().

## 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 MixtureFugacityTP.

Definition at line 44 of file RedlichKwongMFTP.h.

## ◆ cp_mole()

doublereal cp_mole | ( |  | ) | const
| virtual

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

Reimplemented from ThermoPhase.

Definition at line 121 of file RedlichKwongMFTP.cpp.

References MixtureFugacityTP::_updateReferenceStateThermo(), RedlichKwongMFTP::dpdT_, RedlichKwongMFTP::dpdV_, Cantera::GasConstant, RedlichKwongMFTP::m_a_current, RedlichKwongMFTP::m_b_current, MixtureFugacityTP::m_cp0_R, Phase::mean_X(), Phase::molarVolume(), RedlichKwongMFTP::pressureDerivatives(), and Phase::temperature().

## ◆ cv_mole()

doublereal cv_mole | ( |  | ) | const
| virtual

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

Reimplemented from ThermoPhase.

Definition at line 137 of file RedlichKwongMFTP.cpp.

References MixtureFugacityTP::_updateReferenceStateThermo(), Cantera::GasConstant, RedlichKwongMFTP::m_a_current, RedlichKwongMFTP::m_b_current, MixtureFugacityTP::m_cp0_R, Phase::mean_X(), Phase::molarVolume(), and Phase::temperature().

## ◆ pressure()

doublereal pressure | ( |  | ) | const
| virtual

Return the thermodynamic pressure (Pa).

Since the mass density, temperature, and mass fractions are stored, this method uses these values to implement the mechanical equation of state \( P(T, \rho, Y_1, \dots, Y_K) \).

\[ P = \frac{RT}{v-b_{mix}} - \frac{a_{mix}}{T^{0.5} v \left( v + b_{mix} \right) } \]

Reimplemented from Phase.

Definition at line 151 of file RedlichKwongMFTP.cpp.

References MixtureFugacityTP::_updateReferenceStateThermo().

Referenced by RedlichKwongMFTP::getActivityCoefficients(), RedlichKwongMFTP::getChemPotentials(), RedlichKwongMFTP::getPartialMolarIntEnergies(), and RedlichKwongMFTP::getPartialMolarVolumes().

## ◆ standardConcentration()

doublereal standardConcentration | ( | size_t | k = `0` | ) | const
| virtual

Returns the standard concentration \( C^0_k \), which is used to normalize the generalized concentration.

This is defined as the concentration by which the generalized concentration is normalized to produce the activity. In many cases, this quantity will be the same for all species in a phase. Since the activity for an ideal gas mixture is simply the mole fraction, for an ideal gas \( C^0_k = P/\hat R T \).

Parameters

  k | Optional parameter indicating the species. The default is to assume this refers to species 0.

Returns
  Returns the standard Concentration in units of m3 kmol-1.

Reimplemented from ThermoPhase.

Definition at line 162 of file RedlichKwongMFTP.cpp.

References MixtureFugacityTP::getStandardVolumes(), and MixtureFugacityTP::m_tmpV.

## ◆ getActivityCoefficients()

void getActivityCoefficients | ( | doublereal * | ac | ) | const
| virtual

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

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. The activities are based on this standard state.

Parameters

  ac | Output vector of activity coefficients. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 168 of file RedlichKwongMFTP.cpp.

References RedlichKwongMFTP::m_a_current, RedlichKwongMFTP::m_b_current, Phase::m_kk, RedlichKwongMFTP::m_pp, Phase::molarVolume(), MixtureFugacityTP::moleFractions_, RedlichKwongMFTP::pressure(), ThermoPhase::RT(), and Phase::temperature().

## ◆ 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 MixtureFugacityTP.

Definition at line 200 of file RedlichKwongMFTP.cpp.

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

## ◆ getChemPotentials()

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

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

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

Parameters

  mu | Output vector of species chemical potentials. Length: m_kk. Units: J/kmol

Reimplemented from ThermoPhase.

Definition at line 208 of file RedlichKwongMFTP.cpp.

References MixtureFugacityTP::getGibbs_ref(), RedlichKwongMFTP::m_a_current, RedlichKwongMFTP::m_b_current, Phase::m_kk, RedlichKwongMFTP::m_pp, Phase::molarVolume(), Phase::moleFraction(), MixtureFugacityTP::moleFractions_, RedlichKwongMFTP::pressure(), ThermoPhase::refPressure(), ThermoPhase::RT(), Cantera::SmallNumber, and Phase::temperature().

Referenced by RedlichKwongMFTP::getChemPotentials_RT().

## ◆ getPartialMolarEnthalpies()

void getPartialMolarEnthalpies | ( | doublereal * | hbar | ) | const
| virtual

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

Units (J/kmol)

Parameters

  hbar | Output vector of species partial molar enthalpies. Length: m_kk. units are J/kmol.

Reimplemented from ThermoPhase.

Definition at line 242 of file RedlichKwongMFTP.cpp.

References RedlichKwongMFTP::dpdni_, RedlichKwongMFTP::dpdT_, RedlichKwongMFTP::dpdV_, MixtureFugacityTP::getEnthalpy_RT_ref(), RedlichKwongMFTP::m_a_current, RedlichKwongMFTP::m_b_current, Phase::m_kk, RedlichKwongMFTP::m_pp, MixtureFugacityTP::m_tmpV, Phase::molarVolume(), MixtureFugacityTP::moleFractions_, RedlichKwongMFTP::pressureDerivatives(), ThermoPhase::RT(), Cantera::scale(), and Phase::temperature().

Referenced by RedlichKwongMFTP::getPartialMolarIntEnergies().

## ◆ getPartialMolarEntropies()

void getPartialMolarEntropies | ( | doublereal * | sbar | ) | const
| virtual

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

Units: J/kmol/K.

Parameters

  sbar | Output vector of species partial molar entropies. Length = m_kk. units are J/kmol/K.

Reimplemented from ThermoPhase.

Definition at line 287 of file RedlichKwongMFTP.cpp.

References RedlichKwongMFTP::dpdT_, Cantera::GasConstant, MixtureFugacityTP::getEntropy_R_ref(), RedlichKwongMFTP::getPartialMolarVolumes(), RedlichKwongMFTP::m_a_current, RedlichKwongMFTP::m_b_current, Phase::m_kk, RedlichKwongMFTP::m_pp, MixtureFugacityTP::m_tmpV, Phase::molarVolume(), Phase::moleFraction(), MixtureFugacityTP::moleFractions_, RedlichKwongMFTP::pressureDerivatives(), ThermoPhase::refPressure(), Cantera::scale(), Cantera::SmallNumber, and Phase::temperature().

## ◆ getPartialMolarIntEnergies()

void getPartialMolarIntEnergies | ( | doublereal * | ubar | ) | const
| virtual

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

Units: J/kmol.

Parameters

  ubar | Output vector of species partial molar internal energies. Length = m_kk. units are J/kmol.

Reimplemented from ThermoPhase.

Definition at line 338 of file RedlichKwongMFTP.cpp.

References RedlichKwongMFTP::getPartialMolarEnthalpies(), RedlichKwongMFTP::getPartialMolarVolumes(), Phase::nSpecies(), and RedlichKwongMFTP::pressure().

## ◆ getPartialMolarCp()

virtual void getPartialMolarCp | ( | double * | cpbar | ) | const
| inline virtual

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

Units: J/kmol/K

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 120 of file RedlichKwongMFTP.h.

## ◆ getPartialMolarVolumes()

void getPartialMolarVolumes | ( | doublereal * | vbar | ) | const
| virtual

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

Units: m^3/kmol.

Parameters

  vbar | Output vector of species partial molar volumes. Length = m_kk. units are m^3/kmol.

Reimplemented from ThermoPhase.

Definition at line 349 of file RedlichKwongMFTP.cpp.

References RedlichKwongMFTP::m_a_current, RedlichKwongMFTP::m_b_current, Phase::m_kk, RedlichKwongMFTP::m_pp, MixtureFugacityTP::m_tmpV, Phase::molarVolume(), MixtureFugacityTP::moleFractions_, RedlichKwongMFTP::pressure(), ThermoPhase::RT(), and Phase::temperature().

Referenced by RedlichKwongMFTP::getPartialMolarEntropies(), and RedlichKwongMFTP::getPartialMolarIntEnergies().

## ◆ 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 MixtureFugacityTP.

Definition at line 382 of file RedlichKwongMFTP.cpp.

References MixtureFugacityTP::addSpecies(), RedlichKwongMFTP::dpdni_, RedlichKwongMFTP::m_coeffSource, Phase::m_kk, RedlichKwongMFTP::m_pp, and Array2D::resize().

## ◆ setParametersFromXML()

void setParametersFromXML | ( | const XML_Node & | eosdata | ) |
| virtual

Set equation of state parameter values from XML entries.

This method is called by function importPhase() when processing a phase definition in an input file. It should be overloaded in subclasses to set any parameters that are specific to that particular phase model. Note, this method is called before the phase is initialized with elements and/or species.

Parameters

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

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

Reimplemented from ThermoPhase.

Definition at line 716 of file RedlichKwongMFTP.cpp.

References ThermoPhase::setParametersFromXML().

## ◆ initThermoXML()

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

Import and initialize a ThermoPhase object using an XML tree.

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

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

Parameters

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

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

Reimplemented from ThermoPhase.

Definition at line 401 of file RedlichKwongMFTP.cpp.

References Cantera::caseInsensitiveEquals(), XML_Node::child(), Array2D::data(), RedlichKwongMFTP::getCoeff(), XML_Node::hasChild(), ThermoPhase::initThermoXML(), RedlichKwongMFTP::m_coeffSource, Phase::m_kk, XML_Node::name(), XML_Node::nChildren(), RedlichKwongMFTP::readXMLCrossFluid(), RedlichKwongMFTP::readXMLPureFluid(), RedlichKwongMFTP::setSpeciesCoeffs(), Phase::speciesIndex(), and Phase::speciesName().

## ◆ initThermo()

void initThermo | ( |  | ) |
| virtual

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

Initialize.

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

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

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

Reimplemented from ThermoPhase.

Definition at line 474 of file RedlichKwongMFTP.cpp.

References UnitSystem::convert(), RedlichKwongMFTP::m_coeffSource, Phase::m_kk, RedlichKwongMFTP::setBinaryCoeffs(), RedlichKwongMFTP::setSpeciesCoeffs(), Phase::speciesIndex(), and AnyMap::units().

## ◆ getSpeciesParameters()

void getSpeciesParameters | ( | const std::string & | name,
|  | AnyMap & | speciesNode
| ) |  | const
| virtual

Get phase-specific parameters of a Species object such that an identical one could be reconstructed and added to this phase.

Parameters

  name | Name of the species
  speciesNode | Mapping to be populated with parameters

Reimplemented from ThermoPhase.

Definition at line 571 of file RedlichKwongMFTP.cpp.

References Phase::checkSpeciesIndex(), ThermoPhase::getSpeciesParameters(), RedlichKwongMFTP::m_coeffSource, Phase::m_kk, Phase::name(), and Phase::speciesIndex().

## ◆ getCoeff()

vector< double > getCoeff | ( | const std::string & | iName | ) |
| virtual

Retrieve a and b coefficients by looking up tabulated critical parameters.

If pureFluidParameters are not provided for any species in the phase, consult the critical properties tabulated in `critical-properties.yaml`. If the species is found there, calculate pure fluid parameters a_k and b_k as:

\[ a_k = 0.4278*R**2*T_c^2.5/P_c \]

and:

\[ b_k = 0.08664*R*T_c/P_c \]

Deprecated:
  To be removed after Cantera 2.6. Use of critical-properties.yaml is integrated into initThermo() for YAML input files.

Parameters

  iName | Name of the species

Definition at line 620 of file RedlichKwongMFTP.cpp.

References AnyMap::fromYamlFile(), Phase::species(), and Cantera::warn_deprecated().

Referenced by RedlichKwongMFTP::initThermoXML().

## ◆ setSpeciesCoeffs()

void setSpeciesCoeffs | ( | const std::string & | species,
|  | double | a0,
|  | double | a1,
|  | double | b
| ) |  |

Set the pure fluid interaction parameters for a species.

The "a" parameter for species i in the Redlich-Kwong model is assumed to be a linear function of temperature:

\[ a = a_0 + a_1 T \]

Parameters

  species | Name of the species
  a0 | constant term in the expression for the "a" parameter of the specified species [Pa-m^6/kmol^2]
  a1 | temperature-proportional term in the expression for the "a" parameter of the specified species [Pa-m^6/kmol^2/K]
  b | "b" parameter in the Redlich-Kwong model [m^3/kmol]

Definition at line 50 of file RedlichKwongMFTP.cpp.

References Array2D::getRow(), RedlichKwongMFTP::m_formTempParam, Phase::m_kk, Cantera::npos, Phase::species(), and Phase::speciesIndex().

Referenced by RedlichKwongMFTP::initThermo(), RedlichKwongMFTP::initThermoXML(), and RedlichKwongMFTP::readXMLPureFluid().

## ◆ setBinaryCoeffs()

void setBinaryCoeffs | ( | const std::string & | species_i,
|  | const std::string & | species_j,
|  | double | a0,
|  | double | a1
| ) |  |

Set values for the interaction parameter between two species.

The "a" parameter for interactions between species i and j is assumed by default to be computed as:

\[ a_{ij} = \sqrt(a_{i,0} a_{j,0}) + \sqrt(a_{i,1} a_{j,1}) T \]

This function overrides the defaults with the specified parameters:

\[ a_{ij} = a_{ij,0} + a_{ij,1} T \]

Parameters

  species_i | Name of one species
  species_j | Name of the other species
  a0 | constant term in the "a" expression [Pa-m^6/kmol^2]
  a1 | temperature-proportional term in the "a" expression [Pa-m^6/kmol^2/K]

Definition at line 92 of file RedlichKwongMFTP.cpp.

References RedlichKwongMFTP::m_binaryParameters, RedlichKwongMFTP::m_formTempParam, Phase::m_kk, Cantera::npos, and Phase::speciesIndex().

Referenced by RedlichKwongMFTP::initThermo(), and RedlichKwongMFTP::readXMLCrossFluid().

## ◆ readXMLPureFluid()

void readXMLPureFluid | ( | XML_Node & | pureFluidParam | ) |
| private

Read the pure species RedlichKwong input parameters.

Parameters

  pureFluidParam | XML_Node for the pure fluid parameters

Definition at line 644 of file RedlichKwongMFTP.cpp.

References XML_Node::attrib(), XML_Node::child(), Cantera::getFloatArray(), Cantera::getFloatCurrent(), RedlichKwongMFTP::m_coeffSource, XML_Node::name(), XML_Node::nChildren(), RedlichKwongMFTP::setSpeciesCoeffs(), Phase::speciesIndex(), and Cantera::toLowerCopy().

Referenced by RedlichKwongMFTP::initThermoXML().

## ◆ readXMLCrossFluid()

void readXMLCrossFluid | ( | XML_Node & | pureFluidParam | ) |
| private

Read the cross species RedlichKwong input parameters.

Parameters

  pureFluidParam | XML_Node for the cross fluid parameters

Definition at line 683 of file RedlichKwongMFTP.cpp.

References XML_Node::attrib(), XML_Node::child(), Cantera::getFloatArray(), XML_Node::name(), XML_Node::nChildren(), RedlichKwongMFTP::setBinaryCoeffs(), and Cantera::toLowerCopy().

Referenced by RedlichKwongMFTP::initThermoXML().

## ◆ sresid()

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

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

Reimplemented from MixtureFugacityTP.

Definition at line 722 of file RedlichKwongMFTP.cpp.

References Phase::density(), RedlichKwongMFTP::m_b_current, Phase::meanMolecularWeight(), and MixtureFugacityTP::z().

## ◆ hresid()

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

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

Reimplemented from MixtureFugacityTP.

Definition at line 738 of file RedlichKwongMFTP.cpp.

References Phase::density(), RedlichKwongMFTP::m_b_current, Phase::meanMolecularWeight(), and MixtureFugacityTP::z().

## ◆ 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 from MixtureFugacityTP.

Definition at line 753 of file RedlichKwongMFTP.cpp.

References RedlichKwongMFTP::calculateAB(), MixtureFugacityTP::critPressure(), RedlichKwongMFTP::m_b_current, MixtureFugacityTP::psatEst(), and RedlichKwongMFTP::solveCubic().

## ◆ 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 from MixtureFugacityTP.

Definition at line 785 of file RedlichKwongMFTP.cpp.

References MixtureFugacityTP::critTemperature(), Phase::meanMolecularWeight(), and 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 from MixtureFugacityTP.

Definition at line 839 of file RedlichKwongMFTP.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 from MixtureFugacityTP.

Definition at line 861 of file RedlichKwongMFTP.cpp.

## ◆ dpdVCalc()

doublereal dpdVCalc | ( | doublereal | TKelvin,
|  | doublereal | molarVol,
|  | doublereal & | presCalc
| ) |  | const
| 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 from MixtureFugacityTP.

Definition at line 883 of file RedlichKwongMFTP.cpp.

References Cantera::GasConstant, RedlichKwongMFTP::m_a_current, and RedlichKwongMFTP::m_b_current.

Referenced by RedlichKwongMFTP::pressureDerivatives().

## ◆ pressureDerivatives()

void pressureDerivatives | ( |  | ) | const

Calculate dpdV and dpdT at the current conditions.

These are stored internally.

Definition at line 896 of file RedlichKwongMFTP.cpp.

References RedlichKwongMFTP::dpdT_, RedlichKwongMFTP::dpdV_, RedlichKwongMFTP::dpdVCalc(), Cantera::GasConstant, RedlichKwongMFTP::m_a_current, RedlichKwongMFTP::m_b_current, Phase::molarVolume(), and Phase::temperature().

Referenced by RedlichKwongMFTP::cp_mole(), RedlichKwongMFTP::getPartialMolarEnthalpies(), and RedlichKwongMFTP::getPartialMolarEntropies().

## ◆ updateMixingExpressions()

void updateMixingExpressions | ( |  | ) |
| virtual

Update the a and b parameters.

The a and the b parameters depend on the mole fraction and the temperature. This function updates the internal numbers based on the state of the object.

Reimplemented from MixtureFugacityTP.

Definition at line 911 of file RedlichKwongMFTP.cpp.

References RedlichKwongMFTP::m_a_current, RedlichKwongMFTP::m_b_current, RedlichKwongMFTP::m_formTempParam, Phase::m_kk, MixtureFugacityTP::moleFractions_, and Phase::temperature().

## ◆ calculateAB()

void calculateAB | ( | doublereal | temp,
|  | doublereal & | aCalc,
|  | doublereal & | bCalc
| ) |  | const

Calculate the a and the b parameters given the temperature.

This function doesn't change the internal state of the object, so it is a const function. It does use the stored mole fractions in the object.

Parameters

  temp | Temperature (TKelvin)
  aCalc | (output) Returns the a value
  bCalc | (output) Returns the b value.

Definition at line 948 of file RedlichKwongMFTP.cpp.

References RedlichKwongMFTP::m_formTempParam, Phase::m_kk, and MixtureFugacityTP::moleFractions_.

Referenced by RedlichKwongMFTP::liquidVolEst().

## ◆ da_dt()

doublereal da_dt | ( |  | ) | const

Definition at line 973 of file RedlichKwongMFTP.cpp.

## ◆ calcCriticalConditions()

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

Reimplemented from MixtureFugacityTP.

Definition at line 987 of file RedlichKwongMFTP.cpp.

## ◆ solveCubic()

int solveCubic | ( | double | T,
|  | double | pres,
|  | double | a,
|  | double | b,
|  | double | Vroot[3]
| ) |  | const

Prepare variables and call the function to solve the cubic equation of state.

Definition at line 1040 of file RedlichKwongMFTP.cpp.

Referenced by RedlichKwongMFTP::liquidVolEst().

## Member Data Documentation

## ◆ m_formTempParam

int m_formTempParam
| protected

Form of the temperature parameterization.

- 0 = There is no temperature parameterization of a or b
- 1 = The a_ij parameter is a linear function of the temperature

Definition at line 262 of file RedlichKwongMFTP.h.

Referenced by RedlichKwongMFTP::calculateAB(), RedlichKwongMFTP::setBinaryCoeffs(), RedlichKwongMFTP::setSpeciesCoeffs(), and RedlichKwongMFTP::updateMixingExpressions().

## ◆ m_b_current

doublereal m_b_current
| protected

Value of b in the equation of state.

m_b is a function of the temperature and the mole fraction.

Definition at line 268 of file RedlichKwongMFTP.h.

Referenced by RedlichKwongMFTP::cp_mole(), RedlichKwongMFTP::cv_mole(), RedlichKwongMFTP::dpdVCalc(), RedlichKwongMFTP::getActivityCoefficients(), RedlichKwongMFTP::getChemPotentials(), RedlichKwongMFTP::getPartialMolarEnthalpies(), RedlichKwongMFTP::getPartialMolarEntropies(), RedlichKwongMFTP::getPartialMolarVolumes(), RedlichKwongMFTP::hresid(), RedlichKwongMFTP::liquidVolEst(), RedlichKwongMFTP::pressureDerivatives(), RedlichKwongMFTP::sresid(), and RedlichKwongMFTP::updateMixingExpressions().

## ◆ m_a_current

doublereal m_a_current
| protected

Value of a in the equation of state.

a_b is a function of the temperature and the mole fraction.

Definition at line 274 of file RedlichKwongMFTP.h.

Referenced by RedlichKwongMFTP::cp_mole(), RedlichKwongMFTP::cv_mole(), RedlichKwongMFTP::dpdVCalc(), RedlichKwongMFTP::getActivityCoefficients(), RedlichKwongMFTP::getChemPotentials(), RedlichKwongMFTP::getPartialMolarEnthalpies(), RedlichKwongMFTP::getPartialMolarEntropies(), RedlichKwongMFTP::getPartialMolarVolumes(), RedlichKwongMFTP::pressureDerivatives(), and RedlichKwongMFTP::updateMixingExpressions().

## ◆ a_vec_Curr_

vector_fp a_vec_Curr_
| protected

Definition at line 276 of file RedlichKwongMFTP.h.

## ◆ b_vec_Curr_

vector_fp b_vec_Curr_
| protected

Definition at line 277 of file RedlichKwongMFTP.h.

## ◆ a_coeff_vec

Array2D a_coeff_vec
| protected

Definition at line 279 of file RedlichKwongMFTP.h.

## ◆ m_binaryParameters

std::map<std::string, std::map<std::string, std::pair<double, double> > > m_binaryParameters
| protected

Explicitly-specified binary interaction parameters.

Definition at line 282 of file RedlichKwongMFTP.h.

Referenced by RedlichKwongMFTP::setBinaryCoeffs().

## ◆ m_coeffSource

std::vector<CoeffSource> m_coeffSource
| protected

For each species, specifies the source of the a and b coefficients.

Definition at line 286 of file RedlichKwongMFTP.h.

Referenced by RedlichKwongMFTP::addSpecies(), RedlichKwongMFTP::getSpeciesParameters(), RedlichKwongMFTP::initThermo(), RedlichKwongMFTP::initThermoXML(), and RedlichKwongMFTP::readXMLPureFluid().

## ◆ NSolns_

int NSolns_
| protected

Definition at line 288 of file RedlichKwongMFTP.h.

## ◆ Vroot_

doublereal Vroot_[3]
| protected

Definition at line 290 of file RedlichKwongMFTP.h.

## ◆ m_pp

vector_fp m_pp
| mutable protected

Temporary storage - length = m_kk.

Definition at line 293 of file RedlichKwongMFTP.h.

Referenced by RedlichKwongMFTP::addSpecies(), RedlichKwongMFTP::getActivityCoefficients(), RedlichKwongMFTP::getChemPotentials(), RedlichKwongMFTP::getPartialMolarEnthalpies(), RedlichKwongMFTP::getPartialMolarEntropies(), and RedlichKwongMFTP::getPartialMolarVolumes().

## ◆ m_partialMolarVolumes

vector_fp m_partialMolarVolumes
| mutable protected

Definition at line 296 of file RedlichKwongMFTP.h.

## ◆ dpdV_

doublereal dpdV_
| mutable protected

The derivative of the pressure wrt the volume.

Calculated at the current conditions. temperature and mole number kept constant

Definition at line 303 of file RedlichKwongMFTP.h.

Referenced by RedlichKwongMFTP::cp_mole(), RedlichKwongMFTP::getPartialMolarEnthalpies(), and RedlichKwongMFTP::pressureDerivatives().

## ◆ dpdT_

doublereal dpdT_
| mutable protected

The derivative of the pressure wrt the temperature.

Calculated at the current conditions. Total volume and mole number kept constant

Definition at line 310 of file RedlichKwongMFTP.h.

Referenced by RedlichKwongMFTP::cp_mole(), RedlichKwongMFTP::getPartialMolarEnthalpies(), RedlichKwongMFTP::getPartialMolarEntropies(), and RedlichKwongMFTP::pressureDerivatives().

## ◆ dpdni_

vector_fp dpdni_
| mutable protected

Vector of derivatives of pressure wrt mole number.

Calculated at the current conditions. Total volume, temperature and other mole number kept constant

Definition at line 317 of file RedlichKwongMFTP.h.

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

## ◆ omega_a

const doublereal omega_a = 4.27480233540E-01
| static private

Omega constant for a -> value of a in terms of critical properties.

this was calculated from a small nonlinear solve

Definition at line 324 of file RedlichKwongMFTP.h.

## ◆ omega_b

const doublereal omega_b = 8.66403499650E-02
| static private

Omega constant for b.

Definition at line 327 of file RedlichKwongMFTP.h.

## ◆ omega_vc

const doublereal omega_vc = 3.33333333333333E-01
| static private

Omega constant for the critical molar volume.

Definition at line 330 of file RedlichKwongMFTP.h.

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

- RedlichKwongMFTP.h
- RedlichKwongMFTP.cpp