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

#include <PengRobinson.h>

Inheritance diagram for PengRobinson:

Collaboration diagram for PengRobinson:

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...

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...

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

strongprotected

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

inlinevirtual

String indicating the thermodynamic model implemented.

Usually corresponds to the name of the derived class, less any suffixes such as "Phase", TP", "VPSS", etc.

Reimplemented from 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

protectedvirtual

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

protectedvirtual

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

protectedvirtual

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
	)

protectedvirtual

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

protectedvirtual

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

protectedvirtual

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

protectedvirtual

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

mutableprotected

Definition at line 263 of file PengRobinson.h.

◆ m_d2alphadT2

vector_fp m_d2alphadT2

mutableprotected

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

mutableprotected

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

mutableprotected

Definition at line 283 of file PengRobinson.h.

◆ m_dpdV

double m_dpdV

mutableprotected

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

mutableprotected

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

mutableprotected

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

staticprivate

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

staticprivate

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

staticprivate

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:

Public Member Functions

Protected Types

Protected Member Functions

Protected Attributes

Static Private Attributes

Detailed Description

Member Enumeration Documentation

◆ CoeffSource

Constructor & Destructor Documentation

◆ PengRobinson()

Member Function Documentation

◆ type()

◆ cp_mole()

◆ cv_mole()

◆ pressure()

◆ standardConcentration()

◆ getActivityCoefficients()

◆ getChemPotentials()

◆ getPartialMolarEnthalpies()

◆ getPartialMolarEntropies()

◆ getPartialMolarIntEnergies()

◆ getPartialMolarCp()

◆ getPartialMolarVolumes()

◆ speciesCritTemperature()

◆ addSpecies()

◆ initThermo()

◆ getSpeciesParameters()

◆ setSpeciesCoeffs()

◆ setBinaryCoeffs()

◆ sresid()

◆ hresid()

◆ liquidVolEst()

◆ densityCalc()

◆ densSpinodalLiquid()

◆ densSpinodalGas()

◆ dpdVCalc()

◆ daAlpha_dT()

◆ d2aAlpha_dT2()

◆ calculatePressureDerivatives()

◆ updateMixingExpressions()

◆ calculateAB()

◆ calcCriticalConditions()

◆ solveCubic()

Member Data Documentation

◆ m_b

◆ m_a

◆ m_aAlpha_mix

◆ m_b_coeffs

◆ m_kappa

◆ m_acentric

◆ m_dalphadT

◆ m_d2alphadT2

◆ m_alpha

◆ m_a_coeffs

◆ m_aAlpha_binary

◆ m_binaryParameters

◆ m_NSolns

◆ m_Vroot

◆ m_pp

◆ m_partialMolarVolumes

◆ m_dpdV

◆ m_dpdT

◆ m_dpdni

◆ m_coeffSource

◆ omega_a

◆ omega_b

◆ omega_vc