Cantera 2.6.0

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

Implementation of a multi-species Peng-Robinson equation of state. More...

`#include <PengRobinson.h>`

Inheritance diagram for PengRobinson:
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Collaboration diagram for PengRobinson:
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## Public Member Functions
| PengRobinson (const std::string &infile="", const std::string &id="")
| Construct and initialize a PengRobinson object directly from an input file. More...
virtual std::string | type () const
| String indicating the thermodynamic model implemented. More...
virtual double | 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 (double *ac) const
| Get the array of non-dimensional activity coefficients at the current solution temperature, pressure, and solution concentration. More...
virtual double | speciesCritTemperature (double a, double b) const
| Calculate species-specific critical temperature. More...
void | calculatePressureDerivatives () const
| Calculate \(dp/dV\) and \(dp/dT\) at the current conditions. More...
virtual void | updateMixingExpressions ()
| Update the \(a\), \(b\), and \(\alpha\) parameters. More...
void | calculateAB (double &aCalc, double &bCalc, double &aAlpha) const
| Calculate the \(a\), \(b\), and \(\alpha\) parameters given the temperature. More...
void | calcCriticalConditions (double &pc, double &tc, double &vc) const
int | solveCubic (double T, double pres, double a, double b, double aAlpha, double Vroot[3]) const
| Prepare variables and call the function to solve the cubic equation of state. More...
Molar Thermodynamic properties
virtual double | cp_mole () const
| Molar heat capacity at constant pressure. Units: J/kmol/K. More...
virtual double | cv_mole () const
| Molar heat capacity at constant volume. Units: J/kmol/K. More...
Mechanical Properties
virtual double | pressure () const
| Return the thermodynamic pressure (Pa). More...
Partial Molar Properties of the Solution
virtual void | getChemPotentials (double *mu) const
| Get the species chemical potentials. Units: J/kmol. More...
virtual void | getPartialMolarEnthalpies (double *hbar) const
| Returns an array of partial molar enthalpies for the species in the mixture. More...
virtual void | getPartialMolarEntropies (double *sbar) const
| Returns an array of partial molar entropies of the species in the solution. More...
virtual void | getPartialMolarIntEnergies (double *ubar) const
| Return an array of partial molar internal energies for the species in the mixture. More...
virtual void | getPartialMolarCp (double *cpbar) const
| Calculate species-specific molar specific heats. More...
virtual void | getPartialMolarVolumes (double *vbar) const
| Return an array of partial molar volumes for the species in the mixture. More...
Initialization Methods - For Internal use
virtual bool | addSpecies (shared_ptr< Species > spec)
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...
void | setSpeciesCoeffs (const std::string &species, double a, double b, double w)
| Set the pure fluid interaction parameters for a species. More...
void | setBinaryCoeffs (const std::string &species_i, const std::string &species_j, double a)
| Set values for the interaction parameter between two species. 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 | getChemPotentials_RT (doublereal *mu) const
| Get the array of non-dimensional species chemical potentials These are partial molar Gibbs free energies. 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 | initThermoXML (XML_Node &phaseNode, const std::string &id)
| Import and initialize a ThermoPhase object using an XML tree. More...
virtual void | setParameters (int n, doublereal *const c)
| Set the equation of state parameters. More...
virtual void | getParameters (int &n, doublereal *const c) const
| Get the equation of state parameters in a vector. More...
virtual void | setParameters (const AnyMap &phaseNode, const AnyMap &rootNode=AnyMap())
| Set equation of state parameters from an AnyMap phase description. More...
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 | setParametersFromXML (const XML_Node &eosdata)
| Set equation of state parameter values from XML entries. More...
virtual void | invalidateCache ()
| Invalidate any cached values which are normally updated only when a change in state is detected. More...
virtual void | getdlnActCoeffds (const doublereal dTds, const doublereal *const dXds, doublereal *dlnActCoeffds) const
| Get the change in activity coefficients wrt changes in state (temp, mole fraction, etc) along a line in parameter space or along a line in physical space. More...
virtual void | getdlnActCoeffdlnX_diag (doublereal *dlnActCoeffdlnX_diag) const
| Get the array of ln mole fraction derivatives of the log activity coefficients - diagonal component only. More...
virtual void | getdlnActCoeffdlnN (const size_t ld, doublereal *const dlnActCoeffdlnN)
| Get the array of derivatives of the log activity coefficients with respect to the log of the species mole numbers. More...
virtual void | getdlnActCoeffdlnN_numderiv (const size_t ld, doublereal *const dlnActCoeffdlnN)
virtual std::string | report (bool show_thermo=true, doublereal threshold=-1e-14) const
| returns a summary of the state of the phase as a string More...
virtual void | reportCSV (std::ofstream &csvFile) const
| returns a summary of the state of the phase to a comma separated file. More...
Public Member Functions inherited from Phase
| Phase ()
| Default constructor. More...
| Phase (const Phase &)=delete
Phase & | operator= (const Phase &)=delete
XML_Node & | xml () const
| Returns a const reference to the XML_Node that describes the phase. More...
void | setXMLdata (XML_Node &xmlPhase)
| Stores the XML tree information for the current phase. More...
virtual bool | isPure () const
| Return whether phase represents a pure (single species) substance. More...
virtual bool | hasPhaseTransition () const
| Return whether phase represents a substance with phase transitions. More...
virtual bool | isCompressible () const
| Return whether phase represents a compressible substance. More...
virtual std::map< std::string, size_t > | nativeState () const
| Return a map of properties defining the native state of a substance. More...
virtual std::vector< std::string > | fullStates () const
| Return a vector containing full states defining a phase. More...
virtual std::vector< std::string > | partialStates () const
| Return a vector of settable partial property sets within a phase. More...
virtual size_t | stateSize () const
| Return size of vector defining internal state of the phase. More...
void | saveState (vector_fp &state) const
| Save the current internal state of the phase. More...
virtual void | saveState (size_t lenstate, doublereal *state) const
| Write to array 'state' the current internal state. More...
void | restoreState (const vector_fp &state)
| Restore a state saved on a previous call to saveState. More...
virtual void | restoreState (size_t lenstate, const doublereal *state)
| Restore the state of the phase from a previously saved state vector. More...
doublereal | molecularWeight (size_t k) const
| Molecular weight of species `k`. More...
void | getMolecularWeights (vector_fp &weights) const
| Copy the vector of molecular weights into vector weights. More...
void | getMolecularWeights (doublereal *weights) const
| Copy the vector of molecular weights into array weights. More...
const vector_fp & | molecularWeights () const
| Return a const reference to the internal vector of molecular weights. More...
void | getCharges (double *charges) const
| Copy the vector of species charges into array charges. More...
doublereal | elementalMassFraction (const size_t m) const
| Elemental mass fraction of element m. More...
doublereal | elementalMoleFraction (const size_t m) const
| Elemental mole fraction of element m. More...
const double * | moleFractdivMMW () const
| Returns a const pointer to the start of the moleFraction/MW array. More...
doublereal | charge (size_t k) const
| Dimensionless electrical charge of a single molecule of species k The charge is normalized by the the magnitude of the electron charge. More...
doublereal | chargeDensity () const
| Charge density [C/m^3]. More...
size_t | nDim () const
| Returns the number of spatial dimensions (1, 2, or 3) More...
void | setNDim (size_t ndim)
| Set the number of spatial dimensions (1, 2, or 3). More...
virtual bool | ready () const
| Returns a bool indicating whether the object is ready for use. More...
int | stateMFNumber () const
| Return the State Mole Fraction Number. More...
virtual void | invalidateCache ()
| Invalidate any cached values which are normally updated only when a change in state is detected. More...
bool | caseSensitiveSpecies () const
| Returns `true` if case sensitive species names are enforced. More...
void | setCaseSensitiveSpecies (bool cflag=true)
| Set flag that determines whether case sensitive species are enforced in look-up operations, for example speciesIndex. More...
virtual void | setRoot (std::shared_ptr< Solution > root)
| Set root Solution holding all phase information. More...
vector_fp | getCompositionFromMap (const compositionMap &comp) const
| Converts a compositionMap to a vector with entries for each species Species that are not specified are set to zero in the vector. More...
void | massFractionsToMoleFractions (const double *Y, double *X) const
| Converts a mixture composition from mole fractions to mass fractions. More...
void | moleFractionsToMassFractions (const double *X, double *Y) const
| Converts a mixture composition from mass fractions to mole fractions. More...
std::string | name () const
| Return the name of the phase. More...
void | setName (const std::string &nm)
| Sets the string name for the phase. More...
std::string | elementName (size_t m) const
| Name of the element with index m. More...
size_t | elementIndex (const std::string &name) const
| Return the index of element named 'name'. More...
const std::vector< std::string > & | elementNames () const
| Return a read-only reference to the vector of element names. More...
doublereal | atomicWeight (size_t m) const
| Atomic weight of element m. More...
doublereal | entropyElement298 (size_t m) const
| Entropy of the element in its standard state at 298 K and 1 bar. More...
int | atomicNumber (size_t m) const
| Atomic number of element m. More...
int | elementType (size_t m) const
| Return the element constraint type Possible types include: More...
int | changeElementType (int m, int elem_type)
| Change the element type of the mth constraint Reassigns an element type. More...
const vector_fp & | atomicWeights () const
| Return a read-only reference to the vector of atomic weights. More...
size_t | nElements () const
| Number of elements. More...
void | checkElementIndex (size_t m) const
| Check that the specified element index is in range. More...
void | checkElementArraySize (size_t mm) const
| Check that an array size is at least nElements(). More...
doublereal | nAtoms (size_t k, size_t m) const
| Number of atoms of element `m` in species `k`. More...
void | getAtoms (size_t k, double *atomArray) const
| Get a vector containing the atomic composition of species k. More...
size_t | speciesIndex (const std::string &name) const
| Returns the index of a species named 'name' within the Phase object. More...
std::string | speciesName (size_t k) const
| Name of the species with index k. More...
std::string | speciesSPName (int k) const
| Returns the expanded species name of a species, including the phase name This is guaranteed to be unique within a Cantera problem. More...
const std::vector< std::string > & | speciesNames () const
| Return a const reference to the vector of species names. More...
size_t | nSpecies () const
| Returns the number of species in the phase. More...
void | checkSpeciesIndex (size_t k) const
| Check that the specified species index is in range. More...
void | checkSpeciesArraySize (size_t kk) const
| Check that an array size is at least nSpecies(). More...
void | setMoleFractionsByName (const compositionMap &xMap)
| Set the species mole fractions by name. More...
void | setMoleFractionsByName (const std::string &x)
| Set the mole fractions of a group of species by name. More...
void | setMassFractionsByName (const compositionMap &yMap)
| Set the species mass fractions by name. More...
void | setMassFractionsByName (const std::string &x)
| Set the species mass fractions by name. More...
void | setState_TRX (doublereal t, doublereal dens, const doublereal *x)
| Set the internally stored temperature (K), density, and mole fractions. More...
void | setState_TRX (doublereal t, doublereal dens, const compositionMap &x)
| Set the internally stored temperature (K), density, and mole fractions. More...
void | setState_TRY (doublereal t, doublereal dens, const doublereal *y)
| Set the internally stored temperature (K), density, and mass fractions. More...
void | setState_TRY (doublereal t, doublereal dens, const compositionMap &y)
| Set the internally stored temperature (K), density, and mass fractions. More...
void | setState_TNX (doublereal t, doublereal n, const doublereal *x)
| Set the internally stored temperature (K), molar density (kmol/m^3), and mole fractions. More...
void | setState_TR (doublereal t, doublereal rho)
| Set the internally stored temperature (K) and density (kg/m^3) More...
void | setState_TX (doublereal t, doublereal *x)
| Set the internally stored temperature (K) and mole fractions. More...
void | setState_TY (doublereal t, doublereal *y)
| Set the internally stored temperature (K) and mass fractions. More...
void | setState_RX (doublereal rho, doublereal *x)
| Set the density (kg/m^3) and mole fractions. More...
void | setState_RY (doublereal rho, doublereal *y)
| Set the density (kg/m^3) and mass fractions. More...
compositionMap | getMoleFractionsByName (double threshold=0.0) const
| Get the mole fractions by name. More...
double | moleFraction (size_t k) const
| Return the mole fraction of a single species. More...
double | moleFraction (const std::string &name) const
| Return the mole fraction of a single species. More...
compositionMap | getMassFractionsByName (double threshold=0.0) const
| Get the mass fractions by name. More...
double | massFraction (size_t k) const
| Return the mass fraction of a single species. More...
double | massFraction (const std::string &name) const
| Return the mass fraction of a single species. More...
void | getMoleFractions (double *const x) const
| Get the species mole fraction vector. More...
virtual void | setMoleFractions (const double *const x)
| Set the mole fractions to the specified values. More...
virtual void | setMoleFractions_NoNorm (const double *const x)
| Set the mole fractions to the specified values without normalizing. More...
void | getMassFractions (double *const y) const
| Get the species mass fractions. More...
const double * | massFractions () const
| Return a const pointer to the mass fraction array. More...
virtual void | setMassFractions (const double *const y)
| Set the mass fractions to the specified values and normalize them. More...
virtual void | setMassFractions_NoNorm (const double *const y)
| Set the mass fractions to the specified values without normalizing. More...
void | getConcentrations (double *const c) const
| Get the species concentrations (kmol/m^3). More...
double | concentration (const size_t k) const
| Concentration of species k. More...
virtual void | setConcentrations (const double *const conc)
| Set the concentrations to the specified values within the phase. More...
virtual void | setConcentrationsNoNorm (const double *const conc)
| Set the concentrations without ignoring negative concentrations. More...
doublereal | temperature () const
| Temperature (K). More...
virtual double | electronTemperature () const
| Electron Temperature (K) More...
virtual double | 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 double | sresid () const
| Calculate the deviation terms for the total entropy of the mixture from the ideal gas mixture. More...
virtual double | hresid () const
| Calculate the deviation terms for the total enthalpy of the mixture from the ideal gas mixture. More...
virtual double | liquidVolEst (double T, double &pres) const
| Estimate for the molar volume of the liquid. More...
virtual double | densityCalc (double T, double pressure, int phase, double rhoguess)
| Calculates the density given the temperature and the pressure and a guess at the density. More...
virtual double | densSpinodalLiquid () const
| Return the value of the density at the liquid spinodal point (on the liquid side) for the current temperature. More...
virtual double | densSpinodalGas () const
| Return the value of the density at the gas spinodal point (on the gas side) for the current temperature. More...
virtual double | dpdVCalc (double T, double molarVol, double &presCalc) const
| Calculate the pressure and the pressure derivative given the temperature and the molar volume. More...
double | daAlpha_dT () const
| Calculate temperature derivative \(d(a \alpha)/dT\). More...
double | d2aAlpha_dT2 () const
| Calculate second derivative \(d^2(a \alpha)/dT^2\). 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
double | m_b
| Value of \(b\) in the equation of state. More...
double | m_a
| Value of \(a\) in the equation of state. More...
double | m_aAlpha_mix
| Value of \(\alpha\) in the equation of state. More...
vector_fp | m_b_coeffs
vector_fp | m_kappa
vector_fp | m_acentric
| acentric factor for each species, length m_kk More...
vector_fp | m_dalphadT
vector_fp | m_d2alphadT2
vector_fp | m_alpha
Array2D | m_a_coeffs
Array2D | m_aAlpha_binary
std::map< std::string, std::map< std::string, double > > | m_binaryParameters
| Explicitly-specified binary interaction parameters, to enable serialization. More...
int | m_NSolns
double | m_Vroot [3]
vector_fp | m_pp
| Temporary storage - length = m_kk. More...
vector_fp | m_partialMolarVolumes
double | m_dpdV
| The derivative of the pressure with respect to the volume. More...
double | m_dpdT
| The derivative of the pressure with respect to the temperature. More...
vector_fp | m_dpdni
| Vector of derivatives of pressure with respect to mole number. More...
std::vector< CoeffSource > | m_coeffSource
| For each species, specifies the source of the a, b, and omega coefficients. 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 double | omega_a = 4.5723552892138218E-01
| Omega constant: a0 (= omega_a) used in Peng-Robinson equation of state. More...
static const double | omega_b = 7.77960739038885E-02
| Omega constant: b0 (= omega_b) used in Peng-Robinson equation of state. More...
static const double | omega_vc = 3.07401308698703833E-01
| Omega constant for the critical molar volume. More...

## Detailed Description

Implementation of a multi-species Peng-Robinson equation of state.

Definition at line 19 of file PengRobinson.h.

## Member Enumeration Documentation

## ◆ CoeffSource

enum class CoeffSource
| strong protected

Definition at line 306 of file PengRobinson.h.

## Constructor & Destructor Documentation

## ◆ PengRobinson()

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

Construct and initialize a PengRobinson object directly from an input file.

Parameters

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

Definition at line 23 of file PengRobinson.cpp.

References ThermoPhase::initThermoFile().

## 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 34 of file PengRobinson.h.

## ◆ cp_mole()

double cp_mole | ( |  | ) | const
| virtual

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

Reimplemented from ThermoPhase.

Definition at line 105 of file PengRobinson.cpp.

References MixtureFugacityTP::_updateReferenceStateThermo().

## ◆ cv_mole()

double cv_mole | ( |  | ) | const
| virtual

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

Reimplemented from ThermoPhase.

Definition at line 119 of file PengRobinson.cpp.

References MixtureFugacityTP::_updateReferenceStateThermo().

## ◆ pressure()

double 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 \( P(T, \rho, Y_1, \dots, Y_K) \).

\[ P = \frac{RT}{v-b_{mix}} - \frac{\left(\alpha a\right)_{mix}}{v^2 + 2b_{mix}v - b_{mix}^2} \]

where:

\[ \alpha = \left[ 1 + \kappa \left(1-T_r^{0.5}\right)\right]^2 \]

and

\[ \kappa = \left(0.37464 + 1.54226\omega - 0.26992\omega^2\right), \qquad \qquad \text{For } \omega <= 0.491 \\ \kappa = \left(0.379642 + 1.487503\omega - 0.164423\omega^2 + 0.016667\omega^3 \right), \qquad \text{For } \omega > 0.491 \]

Coefficients \( a_{mix}, b_{mix} \) and \((a \alpha)_{mix}\) are calculated as

\[ a_{mix} = \sum_i \sum_j X_i X_j a_{i, j} = \sum_i \sum_j X_i X_j \sqrt{a_i a_j} \]

\[ b_{mix} = \sum_i X_i b_i \]

\[ {a \alpha}_{mix} = \sum_i \sum_j X_i X_j {a \alpha}_{i, j} = \sum_i \sum_j X_i X_j \sqrt{a_i a_j} \sqrt{\alpha_i \alpha_j} \]

Reimplemented from Phase.

Definition at line 127 of file PengRobinson.cpp.

References MixtureFugacityTP::_updateReferenceStateThermo().

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

## ◆ standardConcentration()

double 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. The ideal gas mixture is considered as the standard or reference state here. 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 m^3 / kmol.

Reimplemented from ThermoPhase.

Definition at line 137 of file PengRobinson.cpp.

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

## ◆ getActivityCoefficients()

void getActivityCoefficients | ( | double * | 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 143 of file PengRobinson.cpp.

References PengRobinson::m_aAlpha_mix, PengRobinson::m_b, Phase::m_kk, PengRobinson::m_pp, Phase::molarVolume(), MixtureFugacityTP::moleFractions_, PengRobinson::pressure(), ThermoPhase::RT(), and Cantera::Sqrt2.

## ◆ getChemPotentials()

void getChemPotentials | ( | double * | 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 176 of file PengRobinson.cpp.

References MixtureFugacityTP::getGibbs_ref(), PengRobinson::m_aAlpha_mix, PengRobinson::m_b, Phase::m_kk, PengRobinson::m_pp, Phase::molarVolume(), Phase::moleFraction(), MixtureFugacityTP::moleFractions_, PengRobinson::pressure(), ThermoPhase::refPressure(), ThermoPhase::RT(), Cantera::SmallNumber, and Cantera::Sqrt2.

## ◆ getPartialMolarEnthalpies()

void getPartialMolarEnthalpies | ( | double * | 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 211 of file PengRobinson.cpp.

References MixtureFugacityTP::getEnthalpy_RT_ref(), Phase::m_kk, ThermoPhase::RT(), and Cantera::scale().

Referenced by PengRobinson::getPartialMolarIntEnergies().

## ◆ getPartialMolarEntropies()

void getPartialMolarEntropies | ( | double * | 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 261 of file PengRobinson.cpp.

## ◆ getPartialMolarIntEnergies()

void getPartialMolarIntEnergies | ( | double * | 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 272 of file PengRobinson.cpp.

References PengRobinson::getPartialMolarEnthalpies(), PengRobinson::getPartialMolarVolumes(), Phase::m_kk, MixtureFugacityTP::m_tmpV, and PengRobinson::pressure().

## ◆ getPartialMolarCp()

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

Calculate species-specific molar specific heats.

This function is currently not implemented for Peng-Robinson phase.

Reimplemented from ThermoPhase.

Definition at line 283 of file PengRobinson.cpp.

## ◆ getPartialMolarVolumes()

void getPartialMolarVolumes | ( | double * | 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 288 of file PengRobinson.cpp.

References PengRobinson::m_aAlpha_mix, PengRobinson::m_b, Phase::m_kk, PengRobinson::m_pp, Phase::molarVolume(), MixtureFugacityTP::moleFractions_, PengRobinson::pressure(), and ThermoPhase::RT().

Referenced by PengRobinson::getPartialMolarIntEnergies().

## ◆ speciesCritTemperature()

double speciesCritTemperature | ( | double | a,
|  | double | b
| ) |  | const
| virtual

Calculate species-specific critical temperature.

The temperature dependent parameter in P-R EoS is calculated as

\[ T_{crit} = (0.0778 a)/(0.4572 b R) \]

Units: Kelvin

Parameters

  a | species-specific coefficients used in P-R EoS
  b | species-specific coefficients used in P-R EoS

Definition at line 314 of file PengRobinson.cpp.

References Cantera::GasConstant, PengRobinson::omega_a, and PengRobinson::omega_b.

Referenced by PengRobinson::d2aAlpha_dT2(), PengRobinson::setSpeciesCoeffs(), and PengRobinson::updateMixingExpressions().

## ◆ 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 325 of file PengRobinson.cpp.

References MixtureFugacityTP::addSpecies(), PengRobinson::m_acentric, PengRobinson::m_coeffSource, PengRobinson::m_dpdni, Phase::m_kk, PengRobinson::m_pp, and Array2D::resize().

## ◆ 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 345 of file PengRobinson.cpp.

References UnitSystem::convert(), PengRobinson::m_coeffSource, PengRobinson::setBinaryCoeffs(), PengRobinson::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 430 of file PengRobinson.cpp.

References Phase::checkSpeciesIndex(), ThermoPhase::getSpeciesParameters(), PengRobinson::m_acentric, PengRobinson::m_coeffSource, Phase::name(), and Phase::speciesIndex().

## ◆ setSpeciesCoeffs()

void setSpeciesCoeffs | ( | const std::string & | species,
|  | double | a,
|  | double | b,
|  | double | w
| ) |  |

Set the pure fluid interaction parameters for a species.

Parameters

  species | Name of the species
  a | \(a\) parameter in the Peng-Robinson model [Pa-m^6/kmol^2]
  b | \(a\) parameter in the Peng-Robinson model [m^3/kmol]
  w | acentric factor

Definition at line 35 of file PengRobinson.cpp.

References PengRobinson::m_acentric, Phase::m_kk, Cantera::npos, Phase::species(), PengRobinson::speciesCritTemperature(), Phase::speciesIndex(), and Phase::temperature().

Referenced by PengRobinson::initThermo().

## ◆ setBinaryCoeffs()

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

Set values for the interaction parameter between two species.

Parameters

  species_i | Name of one species
  species_j | Name of the other species
  a | \(a\) parameter in the Peng-Robinson model [Pa-m^6/kmol^2]

Definition at line 81 of file PengRobinson.cpp.

References PengRobinson::m_binaryParameters, Cantera::npos, and Phase::speciesIndex().

Referenced by PengRobinson::initThermo().

## ◆ sresid()

double 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 467 of file PengRobinson.cpp.

References PengRobinson::daAlpha_dT(), Cantera::GasConstant, PengRobinson::m_b, Phase::molarVolume(), Cantera::Sqrt2, and MixtureFugacityTP::z().

## ◆ hresid()

double 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 480 of file PengRobinson.cpp.

References PengRobinson::daAlpha_dT(), Phase::molarVolume(), and MixtureFugacityTP::z().

## ◆ liquidVolEst()

double liquidVolEst | ( | double | TKelvin,
|  | double & | pres
| ) |  | const
| protected 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 493 of file PengRobinson.cpp.

## ◆ densityCalc()

double densityCalc | ( | double | TKelvin,
|  | double | pressure,
|  | int | phaseRequested,
|  | double | rhoguess
| ) |  |
| protected 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 524 of file PengRobinson.cpp.

## ◆ densSpinodalLiquid()

double densSpinodalLiquid | ( |  | ) | const
| protected 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 582 of file PengRobinson.cpp.

## ◆ densSpinodalGas()

double densSpinodalGas | ( |  | ) | const
| protected 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 604 of file PengRobinson.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 from MixtureFugacityTP.

Definition at line 626 of file PengRobinson.cpp.

## ◆ daAlpha_dT()

double daAlpha_dT | ( |  | ) | const
| protected

Calculate temperature derivative \(d(a \alpha)/dT\).

These are stored internally.

Definition at line 680 of file PengRobinson.cpp.

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

## ◆ d2aAlpha_dT2()

double d2aAlpha_dT2 | ( |  | ) | const
| protected

Calculate second derivative \(d^2(a \alpha)/dT^2\).

These are stored internally.

Definition at line 703 of file PengRobinson.cpp.

References Phase::m_kk, MixtureFugacityTP::moleFractions_, PengRobinson::speciesCritTemperature(), and Phase::temperature().

## ◆ calculatePressureDerivatives()

void calculatePressureDerivatives | ( |  | ) | const

Calculate \(dp/dV\) and \(dp/dT\) at the current conditions.

These are stored internally.

Definition at line 634 of file PengRobinson.cpp.

## ◆ updateMixingExpressions()

void updateMixingExpressions | ( |  | ) |
| virtual

Update the \(a\), \(b\), and \(\alpha\) parameters.

The \(a\) and the \(b\) parameters depend on the mole fraction and the parameter \(\alpha\) depends on the temperature. This function updates the internal numbers based on the state of the object.

Reimplemented from MixtureFugacityTP.

Definition at line 646 of file PengRobinson.cpp.

References PengRobinson::calculateAB(), PengRobinson::m_a, PengRobinson::m_aAlpha_mix, PengRobinson::m_b, Phase::m_kk, PengRobinson::speciesCritTemperature(), and Phase::temperature().

## ◆ calculateAB()

void calculateAB | ( | double & | aCalc,
|  | double & | bCalc,
|  | double & | aAlpha
| ) |  | const

Calculate the \(a\), \(b\), and \(\alpha\) 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

  aCalc | (output) Returns the a value
  bCalc | (output) Returns the b value.
  aAlpha | (output) Returns the (a*alpha) value.

Definition at line 666 of file PengRobinson.cpp.

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

Referenced by PengRobinson::updateMixingExpressions().

## ◆ calcCriticalConditions()

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

Reimplemented from MixtureFugacityTP.

Definition at line 734 of file PengRobinson.cpp.

## ◆ solveCubic()

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

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

Definition at line 753 of file PengRobinson.cpp.

## Member Data Documentation

## ◆ m_b

double m_b
| protected

Value of \(b\) in the equation of state.

`m_b` is a function of the mole fractions and species-specific b values.

Definition at line 244 of file PengRobinson.h.

Referenced by PengRobinson::getActivityCoefficients(), PengRobinson::getChemPotentials(), PengRobinson::getPartialMolarVolumes(), PengRobinson::sresid(), and PengRobinson::updateMixingExpressions().

## ◆ m_a

double m_a
| protected

Value of \(a\) in the equation of state.

`m_a` depends only on the mole fractions.

Definition at line 250 of file PengRobinson.h.

Referenced by PengRobinson::updateMixingExpressions().

## ◆ m_aAlpha_mix

double m_aAlpha_mix
| protected

Value of \(\alpha\) in the equation of state.

`m_aAlpha_mix` is a function of the temperature and the mole fractions.

Definition at line 256 of file PengRobinson.h.

Referenced by PengRobinson::getActivityCoefficients(), PengRobinson::getChemPotentials(), PengRobinson::getPartialMolarVolumes(), and PengRobinson::updateMixingExpressions().

## ◆ m_b_coeffs

vector_fp m_b_coeffs
| protected

Definition at line 260 of file PengRobinson.h.

## ◆ m_kappa

vector_fp m_kappa
| protected

Definition at line 261 of file PengRobinson.h.

## ◆ m_acentric

vector_fp m_acentric
| protected

acentric factor for each species, length m_kk

Definition at line 262 of file PengRobinson.h.

Referenced by PengRobinson::addSpecies(), PengRobinson::getSpeciesParameters(), and PengRobinson::setSpeciesCoeffs().

## ◆ m_dalphadT

vector_fp m_dalphadT
| mutable protected

Definition at line 263 of file PengRobinson.h.

## ◆ m_d2alphadT2

vector_fp m_d2alphadT2
| mutable protected

Definition at line 264 of file PengRobinson.h.

## ◆ m_alpha

vector_fp m_alpha
| protected

Definition at line 265 of file PengRobinson.h.

## ◆ m_a_coeffs

Array2D m_a_coeffs
| protected

Definition at line 269 of file PengRobinson.h.

## ◆ m_aAlpha_binary

Array2D m_aAlpha_binary
| protected

Definition at line 270 of file PengRobinson.h.

## ◆ m_binaryParameters

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

Explicitly-specified binary interaction parameters, to enable serialization.

Definition at line 273 of file PengRobinson.h.

Referenced by PengRobinson::setBinaryCoeffs().

## ◆ m_NSolns

int m_NSolns
| protected

Definition at line 275 of file PengRobinson.h.

## ◆ m_Vroot

double m_Vroot[3]
| protected

Definition at line 277 of file PengRobinson.h.

## ◆ m_pp

vector_fp m_pp
| mutable protected

Temporary storage - length = m_kk.

Definition at line 280 of file PengRobinson.h.

Referenced by PengRobinson::addSpecies(), PengRobinson::getActivityCoefficients(), PengRobinson::getChemPotentials(), and PengRobinson::getPartialMolarVolumes().

## ◆ m_partialMolarVolumes

vector_fp m_partialMolarVolumes
| mutable protected

Definition at line 283 of file PengRobinson.h.

## ◆ m_dpdV

double m_dpdV
| mutable protected

The derivative of the pressure with respect to the volume.

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

Definition at line 290 of file PengRobinson.h.

## ◆ m_dpdT

double m_dpdT
| mutable protected

The derivative of the pressure with respect to the temperature.

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

Definition at line 297 of file PengRobinson.h.

## ◆ m_dpdni

vector_fp m_dpdni
| mutable protected

Vector of derivatives of pressure with respect to mole number.

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

Definition at line 304 of file PengRobinson.h.

Referenced by PengRobinson::addSpecies().

## ◆ m_coeffSource

std::vector<CoeffSource> m_coeffSource
| protected

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

Definition at line 308 of file PengRobinson.h.

Referenced by PengRobinson::addSpecies(), PengRobinson::getSpeciesParameters(), and PengRobinson::initThermo().

## ◆ omega_a

const double omega_a = 4.5723552892138218E-01
| static private

Omega constant: a0 (= omega_a) used in Peng-Robinson equation of state.

This value is calculated by solving P-R cubic equation at the critical point.

Definition at line 315 of file PengRobinson.h.

Referenced by PengRobinson::speciesCritTemperature().

## ◆ omega_b

const double omega_b = 7.77960739038885E-02
| static private

Omega constant: b0 (= omega_b) used in Peng-Robinson equation of state.

This value is calculated by solving P-R cubic equation at the critical point.

Definition at line 321 of file PengRobinson.h.

Referenced by PengRobinson::speciesCritTemperature().

## ◆ omega_vc

const double omega_vc = 3.07401308698703833E-01
| static private

Omega constant for the critical molar volume.

Definition at line 324 of file PengRobinson.h.

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

- PengRobinson.h
- PengRobinson.cpp