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

#include <RedlichKwongMFTP.h>

Inheritance diagram for RedlichKwongMFTP:

Collaboration diagram for RedlichKwongMFTP:

Public Member Functions
virtual void	getActivityConcentrations (doublereal *c) const
	This method returns an array of generalized concentrations. More...

virtual doublereal	standardConcentration (size_t k=0) const
	Returns the standard concentration \( C^0_k \), which is used to normalize the generalized concentration. More...

virtual void	getActivityCoefficients (doublereal *ac) const
	Get the array of non-dimensional activity coefficients at the current solution temperature, pressure, and solution concentration. More...

virtual doublereal	liquidVolEst (doublereal TKelvin, doublereal &pres) const
	Estimate for the molar volume of the liquid. More...

virtual doublereal	densityCalc (doublereal TKelvin, doublereal pressure, int phase, doublereal rhoguess)
	Calculates the density given the temperature and the pressure and a guess at the density. More...

virtual doublereal	densSpinodalLiquid () const
	Return the value of the density at the liquid spinodal point (on the liquid side) for the current temperature. More...

virtual doublereal	densSpinodalGas () const
	Return the value of the density at the gas spinodal point (on the gas side) for the current temperature. More...

virtual doublereal	pressureCalc (doublereal TKelvin, doublereal molarVol) const
	Calculate the pressure given the temperature and the molar volume. More...

virtual doublereal	dpdVCalc (doublereal TKelvin, doublereal molarVol, doublereal &presCalc) const
	Calculate the pressure and the pressure derivative given the temperature and the molar volume. More...

void	pressureDerivatives () const
	Calculate dpdV and dpdT at the current conditions. More...

virtual void	updateMixingExpressions ()

void	updateAB ()
	Update the a and b parameters. More...

void	calculateAB (doublereal temp, doublereal &aCalc, doublereal &bCalc) const
	Calculate the a and the b parameters given the temperature. More...

doublereal	da_dt () const

void	calcCriticalConditions (doublereal a, doublereal b, doublereal a0_coeff, doublereal aT_coeff, doublereal &pc, doublereal &tc, doublereal &vc) const

int	NicholsSolve (double TKelvin, double pres, doublereal a, doublereal b, doublereal Vroot[3]) const
	Solve the cubic equation of state. More...

Constructors and Duplicators
	RedlichKwongMFTP ()
	Base constructor. More...

	RedlichKwongMFTP (const std::string &infile, const std::string &id="")
	Construct and initialize a RedlichKwongMFTP object directly from an ASCII input file. More...

	RedlichKwongMFTP (XML_Node &phaseRef, const std::string &id="")
	Construct and initialize a RedlichKwongMFTP object directly from an XML database. More...

virtual std::string	type () const
	String indicating the thermodynamic model implemented. More...

Molar Thermodynamic properties
virtual doublereal	enthalpy_mole () const
	Molar enthalpy. Units: J/kmol. More...

virtual doublereal	entropy_mole () const
	Molar entropy. Units: J/kmol/K. More...

virtual doublereal	cp_mole () const
	Molar heat capacity at constant pressure. Units: J/kmol/K. More...

virtual doublereal	cv_mole () const
	Molar heat capacity at constant volume. Units: J/kmol/K. More...

Mechanical Properties
virtual doublereal	pressure () const
	Return the thermodynamic pressure (Pa). More...

Partial Molar Properties of the Solution
virtual void	getChemPotentials_RT (doublereal *mu) const
	Get the array of non-dimensional species chemical potentials. More...

virtual void	getChemPotentials (doublereal *mu) const
	Get the species chemical potentials. Units: J/kmol. More...

virtual void	getPartialMolarEnthalpies (doublereal *hbar) const
	Returns an array of partial molar enthalpies for the species in the mixture. More...

virtual void	getPartialMolarEntropies (doublereal *sbar) const
	Returns an array of partial molar entropies of the species in the solution. More...

virtual void	getPartialMolarIntEnergies (doublereal *ubar) const
	Return an array of partial molar internal energies for the species in the mixture. More...

virtual void	getPartialMolarCp (doublereal *cpbar) const
	Return an array of partial molar heat capacities for the species in the mixture. More...

virtual void	getPartialMolarVolumes (doublereal *vbar) const
	Return an array of partial molar volumes for the species in the mixture. More...

Critical State Properties.
virtual doublereal	critTemperature () const
	Critical temperature (K). More...

virtual doublereal	critPressure () const
	Critical pressure (Pa). More...

virtual doublereal	critVolume () const
	Critical volume (m3/kmol). More...

virtual doublereal	critCompressibility () const
	Critical compressibility (unitless). More...

virtual doublereal	critDensity () const
	Critical density (kg/m3). More...

Public Member Functions inherited from MixtureFugacityTP
virtual void	setPressure (doublereal p)
	Set the internally stored pressure (Pa) at constant temperature and composition. More...

virtual void	setState_TP (doublereal T, doublereal pres)
	Set the temperature (K) and pressure (Pa) More...

virtual void	setState_TR (doublereal T, doublereal rho)

virtual void	setState_TPX (doublereal t, doublereal p, const doublereal *x)
	Set the temperature (K), pressure (Pa), and mole fractions. 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 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...

Public Member Functions inherited from ThermoPhase
	ThermoPhase ()
	Constructor. More...

doublereal	RT () const
	Return the Gas Constant multiplied by the current temperature. 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 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 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_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...

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...

void	setElementPotentials (const vector_fp &lambda)
	Stores the element potentials in the ThermoPhase object. More...

bool	getElementPotentials (doublereal *lambda) const
	Returns the element potentials stored in the ThermoPhase object. 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...

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 void	initThermoFile (const std::string &inputFile, const std::string &id)

virtual void	initThermo ()
	Initialize the ThermoPhase object after all species have been set up. More...

virtual void	setParameters (int n, doublereal *const c)
	Set the equation of state parameters. More...

virtual void	getParameters (int &n, doublereal *const c) const
	Get the equation of state parameters in a vector. More...

virtual void	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...

void	saveState (vector_fp &state) const
	Save the current internal state of the phase. More...

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...

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...

virtual double	size (size_t k) const

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...

std::string	id () const
	Return the string id for the phase. More...

void	setID (const std::string &id)
	Set the string id for the phase. 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...

doublereal	moleFraction (size_t k) const
	Return the mole fraction of a single species. More...

doublereal	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...

doublereal	massFraction (size_t k) const
	Return the mass fraction of a single species. More...

doublereal	massFraction (const std::string &name) const
	Return the mass fraction of a single species. More...

void	getMoleFractions (doublereal *const x) const
	Get the species mole fraction vector. More...

virtual void	setMoleFractions (const doublereal *const x)
	Set the mole fractions to the specified values. More...

virtual void	setMoleFractions_NoNorm (const doublereal *const x)
	Set the mole fractions to the specified values without normalizing. More...

void	getMassFractions (doublereal *const y) const
	Get the species mass fractions. More...

const doublereal *	massFractions () const
	Return a const pointer to the mass fraction array. More...

virtual void	setMassFractions (const doublereal *const y)
	Set the mass fractions to the specified values and normalize them. More...

virtual void	setMassFractions_NoNorm (const doublereal *const y)
	Set the mass fractions to the specified values without normalizing. More...

void	getConcentrations (doublereal *const c) const
	Get the species concentrations (kmol/m^3). More...

doublereal	concentration (const size_t k) const
	Concentration of species k. More...

virtual void	setConcentrations (const doublereal *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	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 doublereal *	moleFractdivMMW () const
	Returns a const pointer to the start of the moleFraction/MW array. More...

doublereal	temperature () const
	Temperature (K). More...

virtual doublereal	density () const
	Density (kg/m^3). More...

doublereal	molarDensity () const
	Molar density (kmol/m^3). More...

doublereal	molarVolume () const
	Molar volume (m^3/kmol). More...

virtual void	setDensity (const doublereal density_)
	Set the internally stored density (kg/m^3) of the phase. More...

virtual void	setMolarDensity (const doublereal molarDensity)
	Set the internally stored molar density (kmol/m^3) of the phase. 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...

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...

Static Public Attributes
static const doublereal	omega_a = 4.27480233540E-01
	Omega constant for a -> value of a in terms of critical properties. More...

static const doublereal	omega_b = 8.66403499650E-02
	Omega constant for b. More...

static const doublereal	omega_vc = 3.33333333333333E-01
	Omega constant for the critical molar volume. More...

Protected Member Functions
virtual void	calcDensity ()
	Calculate the density of the mixture using the partial molar volumes and mole fractions as input. More...

virtual void	setTemperature (const doublereal temp)
	Set the temperature of the phase. More...

virtual void	compositionChanged ()
	Apply changes to the state which are needed after the composition changes. More...

virtual doublereal	sresid () const
	Calculate the deviation terms for the total entropy of the mixture from the ideal gas mixture. More...

virtual doublereal	hresid () const
	Calculate the deviation terms for the total enthalpy of the mixture from the ideal gas mixture. More...

Protected Member Functions inherited from MixtureFugacityTP
void	setMoleFractions_NoState (const doublereal *const x)

virtual void	_updateReferenceStateThermo () const
	Updates the reference state thermodynamic functions at the current T of the solution. More...

virtual void	invalidateCache ()
	Invalidate any cached values which are normally updated only when a change in state is detected. 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	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	setMolecularWeight (const int k, const double mw)
	Set the molecular weight of a single species to a given value. More...

Protected Attributes
int	m_formTempParam
	Form of the temperature parameterization. More...

doublereal	m_b_current
	Value of b in the equation of state. More...

doublereal	m_a_current
	Value of a in the equation of state. More...

vector_fp	a_vec_Curr_

vector_fp	b_vec_Curr_

Array2D	a_coeff_vec

int	NSolns_

doublereal	Vroot_ [3]

vector_fp	m_pp
	Temporary storage - length = m_kk. More...

vector_fp	m_tmpV
	Temporary storage - length = m_kk. More...

vector_fp	m_partialMolarVolumes

doublereal	dpdV_
	The derivative of the pressure wrt the volume. More...

doublereal	dpdT_
	The derivative of the pressure wrt the temperature. More...

vector_fp	dpdni_
	Vector of derivatives of pressure wrt mole number. More...

Protected Attributes inherited from MixtureFugacityTP
vector_fp	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...

doublereal	m_Tlast_ref
	The last temperature at which the reference state thermodynamic properties were calculated at. 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...

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...

vector_fp	m_lambdaRRT
	Vector of element potentials. More...

bool	m_hasElementPotentials
	Boolean indicating whether there is a valid set of saved element potentials for this phase. 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...

Initialization Methods - For Internal use
virtual bool	addSpecies (shared_ptr< Species > spec)

virtual void	setParametersFromXML (const XML_Node &thermoNode)
	Set equation of state parameter values from XML entries. More...

virtual void	setToEquilState (const doublereal *lambda_RT)
	This method is used by the ChemEquil equilibrium solver. More...

virtual void	initThermoXML (XML_Node &phaseNode, const std::string &id)
	Import and initialize a ThermoPhase object using an XML tree. More...

void	setSpeciesCoeffs (const std::string &species, double a0, double a1, double b)
	Set the pure fluid interaction parameters for a species. More...

void	setBinaryCoeffs (const std::string &species_i, const std::string &species_j, double a0, double a1)
	Set values for the interaction parameter between two species. More...

void	readXMLPureFluid (XML_Node &pureFluidParam)
	Read the pure species RedlichKwong input parameters. More...

void	readXMLCrossFluid (XML_Node &pureFluidParam)
	Read the cross species RedlichKwong input parameters. More...

Detailed Description

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

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

Definition at line 27 of file RedlichKwongMFTP.h.

Constructor & Destructor Documentation

◆ RedlichKwongMFTP() [1/3]

RedlichKwongMFTP ( )

Base constructor.

Definition at line 25 of file RedlichKwongMFTP.cpp.

◆ RedlichKwongMFTP() [2/3]

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

Construct and initialize a RedlichKwongMFTP object directly from an ASCII input file.

Parameters

infile	Name of the input file containing the phase XML data to set up the object
id	ID of the phase in the input file. Defaults to the empty string.

Definition at line 36 of file RedlichKwongMFTP.cpp.

References ThermoPhase::initThermoFile().

◆ RedlichKwongMFTP() [3/3]

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

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

Parameters

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

Definition at line 48 of file RedlichKwongMFTP.cpp.

References Cantera::importPhase().

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 55 of file RedlichKwongMFTP.h.

◆ enthalpy_mole()

doublereal enthalpy_mole ( ) const

virtual

Molar enthalpy. Units: J/kmol.

Reimplemented from ThermoPhase.

Definition at line 121 of file RedlichKwongMFTP.cpp.

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

◆ entropy_mole()

doublereal entropy_mole ( ) const

virtual

Molar entropy. Units: J/kmol/K.

Reimplemented from ThermoPhase.

Definition at line 129 of file RedlichKwongMFTP.cpp.

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

◆ cp_mole()

doublereal cp_mole ( ) const

virtual

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

Reimplemented from ThermoPhase.

Definition at line 138 of file RedlichKwongMFTP.cpp.

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

◆ cv_mole()

doublereal cv_mole ( ) const

virtual

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

Reimplemented from ThermoPhase.

Definition at line 154 of file RedlichKwongMFTP.cpp.

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

◆ pressure()

doublereal pressure ( ) const

virtual

Return the thermodynamic pressure (Pa).

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

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

Reimplemented from ThermoPhase.

Definition at line 168 of file RedlichKwongMFTP.cpp.

References MixtureFugacityTP::_updateReferenceStateThermo().

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

◆ calcDensity()

void calcDensity ( )

protectedvirtual

Calculate the density of the mixture using the partial molar volumes and mole fractions as input.

The formula for this is

\[ \rho = \frac{\sum_k{X_k W_k}}{\sum_k{X_k V_k}} \]

where \(X_k\) are the mole fractions, \(W_k\) are the molecular weights, and \(V_k\) are the pure species molar volumes.

Note, the basis behind this formula is that in an ideal solution the partial molar volumes are equal to the species standard state molar volumes. The species molar volumes may be functions of temperature and pressure.

Reimplemented from MixtureFugacityTP.

Definition at line 179 of file RedlichKwongMFTP.cpp.

References Cantera::dot(), RedlichKwongMFTP::getPartialMolarVolumes(), RedlichKwongMFTP::m_tmpV, Phase::moleFractdivMMW(), and Phase::setDensity().

◆ setTemperature()

void setTemperature ( const doublereal temp )

protectedvirtual

Set the temperature of the phase.

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

Parameters

temp	Temperature (kelvin)

Reimplemented from MixtureFugacityTP.

Definition at line 191 of file RedlichKwongMFTP.cpp.

References MixtureFugacityTP::_updateReferenceStateThermo(), Phase::setTemperature(), and RedlichKwongMFTP::updateAB().

Referenced by RedlichKwongMFTP::densityCalc().

◆ compositionChanged()

void compositionChanged ( )

protectedvirtual

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

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

Reimplemented from MixtureFugacityTP.

Definition at line 198 of file RedlichKwongMFTP.cpp.

References MixtureFugacityTP::compositionChanged(), and RedlichKwongMFTP::updateAB().

◆ getActivityConcentrations()

void getActivityConcentrations ( doublereal * c ) const

virtual

This method returns an array of generalized concentrations.

\( C^a_k\) are defined such that \( a_k = C^a_k / C^0_k, \) where \( C^0_k \) is a standard concentration defined below and \( a_k \) are activities used in the thermodynamic functions. These activity (or generalized) concentrations are used by kinetics manager classes to compute the forward and reverse rates of elementary reactions. Note that they may or may not have units of concentration — they might be partial pressures, mole fractions, or surface coverages, for example.

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 204 of file RedlichKwongMFTP.cpp.

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

◆ standardConcentration()

doublereal standardConcentration ( size_t k = 0 ) const

virtual

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

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

Parameters

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

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

Reimplemented from ThermoPhase.

Definition at line 212 of file RedlichKwongMFTP.cpp.

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

◆ getActivityCoefficients()

void getActivityCoefficients ( doublereal * ac ) const

virtual

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

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

Parameters

ac	Output vector of activity coefficients. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 218 of file RedlichKwongMFTP.cpp.

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

Referenced by RedlichKwongMFTP::getActivityConcentrations().

◆ getChemPotentials_RT()

void getChemPotentials_RT ( doublereal * mu ) const

virtual

Get the array of non-dimensional species chemical potentials.

These are partial molar Gibbs free energies.

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

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

Parameters

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

Reimplemented from MixtureFugacityTP.

Definition at line 250 of file RedlichKwongMFTP.cpp.

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

◆ getChemPotentials()

void getChemPotentials ( doublereal * mu ) const

virtual

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

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 258 of file RedlichKwongMFTP.cpp.

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

Referenced by RedlichKwongMFTP::getChemPotentials_RT().

◆ getPartialMolarEnthalpies()

void getPartialMolarEnthalpies ( doublereal * hbar ) const

virtual

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

Units (J/kmol)

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 292 of file RedlichKwongMFTP.cpp.

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

◆ getPartialMolarEntropies()

void getPartialMolarEntropies ( doublereal * sbar ) const

virtual

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

Units: J/kmol/K.

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 337 of file RedlichKwongMFTP.cpp.

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

◆ getPartialMolarIntEnergies()

void getPartialMolarIntEnergies ( doublereal * ubar ) const

virtual

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

Units: J/kmol.

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 388 of file RedlichKwongMFTP.cpp.

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

◆ getPartialMolarCp()

void getPartialMolarCp ( doublereal * cpbar ) const

virtual

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

Units: J/kmol/K

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 394 of file RedlichKwongMFTP.cpp.

References Cantera::GasConstant, MixtureFugacityTP::getCp_R(), Phase::m_kk, and Cantera::scale().

◆ getPartialMolarVolumes()

void getPartialMolarVolumes ( doublereal * vbar ) const

virtual

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

Units: m^3/kmol.

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 400 of file RedlichKwongMFTP.cpp.

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

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

◆ critTemperature()

doublereal critTemperature ( ) const

virtual

Critical temperature (K).

Reimplemented from ThermoPhase.

Definition at line 433 of file RedlichKwongMFTP.cpp.

References RedlichKwongMFTP::m_a_current, RedlichKwongMFTP::m_b_current, Phase::m_kk, and MixtureFugacityTP::moleFractions_.

Referenced by RedlichKwongMFTP::densityCalc().

◆ critPressure()

doublereal critPressure ( ) const

virtual

Critical pressure (Pa).

Reimplemented from ThermoPhase.

Definition at line 449 of file RedlichKwongMFTP.cpp.

References RedlichKwongMFTP::m_a_current, RedlichKwongMFTP::m_b_current, Phase::m_kk, and MixtureFugacityTP::moleFractions_.

Referenced by RedlichKwongMFTP::liquidVolEst().

◆ critVolume()

doublereal critVolume ( ) const

virtual

Critical volume (m3/kmol).

Reimplemented from ThermoPhase.

Definition at line 465 of file RedlichKwongMFTP.cpp.

References RedlichKwongMFTP::m_a_current, RedlichKwongMFTP::m_b_current, Phase::m_kk, and MixtureFugacityTP::moleFractions_.

◆ critCompressibility()

doublereal critCompressibility ( ) const

virtual

Critical compressibility (unitless).

Reimplemented from ThermoPhase.

Definition at line 481 of file RedlichKwongMFTP.cpp.

References Cantera::GasConstant, RedlichKwongMFTP::m_a_current, RedlichKwongMFTP::m_b_current, Phase::m_kk, and MixtureFugacityTP::moleFractions_.

◆ critDensity()

doublereal critDensity ( ) const

virtual

Critical density (kg/m3).

Reimplemented from ThermoPhase.

Definition at line 497 of file RedlichKwongMFTP.cpp.

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

◆ 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 544 of file RedlichKwongMFTP.cpp.

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

◆ setParametersFromXML()

void setParametersFromXML ( const XML_Node & eosdata )

virtual

Set equation of state parameter values from XML entries.

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 663 of file RedlichKwongMFTP.cpp.

References ThermoPhase::setParametersFromXML().

◆ setToEquilState()

void setToEquilState ( const doublereal * lambda_RT )

virtual

This method is used by the ChemEquil equilibrium solver.

It sets the state such that the chemical potentials satisfy

\[ \frac{\mu_k}{\hat R T} = \sum_m A_{k,m} \left(\frac{\lambda_m} {\hat R T}\right) \]

where \( \lambda_m \) is the element potential of element m. The temperature is unchanged. Any phase (ideal or not) that implements this method can be equilibrated by ChemEquil.

Parameters

lambda_RT Input vector of dimensionless element potentials The length is equal to nElements().

Reimplemented from ThermoPhase.

Definition at line 514 of file RedlichKwongMFTP.cpp.

References MixtureFugacityTP::_updateReferenceStateThermo(), MixtureFugacityTP::getGibbs_RT_ref(), Phase::m_kk, RedlichKwongMFTP::m_pp, RedlichKwongMFTP::m_tmpV, ThermoPhase::refPressure(), and ThermoPhase::setState_PX().

◆ initThermoXML()

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

virtual

Import and initialize a ThermoPhase object using an XML tree.

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

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 561 of file RedlichKwongMFTP.cpp.

References Cantera::caseInsensitiveEquals(), XML_Node::child(), XML_Node::hasChild(), ThermoPhase::initThermoXML(), XML_Node::name(), XML_Node::nChildren(), RedlichKwongMFTP::readXMLCrossFluid(), and RedlichKwongMFTP::readXMLPureFluid().

◆ setSpeciesCoeffs()

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

Set the pure fluid interaction parameters for a species.

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

\[ a = a_0 + a_1 T \]

Parameters

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

Definition at line 60 of file RedlichKwongMFTP.cpp.

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

Referenced by RedlichKwongMFTP::readXMLPureFluid().

◆ setBinaryCoeffs()

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

Set values for the interaction parameter between two species.

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

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

This function overrides the defaults with the specified parameters:

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

Parameters

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

Definition at line 95 of file RedlichKwongMFTP.cpp.

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

Referenced by RedlichKwongMFTP::readXMLCrossFluid().

◆ readXMLPureFluid()

void readXMLPureFluid ( XML_Node & pureFluidParam )

private

Read the pure species RedlichKwong input parameters.

Parameters

pureFluidParam XML_Node for the pure fluid parameters

Definition at line 592 of file RedlichKwongMFTP.cpp.

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

Referenced by RedlichKwongMFTP::initThermoXML().

◆ readXMLCrossFluid()

void readXMLCrossFluid ( XML_Node & pureFluidParam )

private

Read the cross species RedlichKwong input parameters.

Parameters

pureFluidParam XML_Node for the cross fluid parameters

Definition at line 630 of file RedlichKwongMFTP.cpp.

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

Referenced by RedlichKwongMFTP::initThermoXML().

◆ sresid()

doublereal sresid ( ) const

protectedvirtual

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

Reimplemented from MixtureFugacityTP.

Definition at line 669 of file RedlichKwongMFTP.cpp.

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

Referenced by RedlichKwongMFTP::entropy_mole().

◆ hresid()

doublereal 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 685 of file RedlichKwongMFTP.cpp.

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

Referenced by RedlichKwongMFTP::enthalpy_mole().

◆ liquidVolEst()

doublereal liquidVolEst	(	doublereal	TKelvin,
		doublereal &	pres
	)		const

virtual

Estimate for the molar volume of the liquid.

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

Parameters

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

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

Reimplemented from MixtureFugacityTP.

Definition at line 700 of file RedlichKwongMFTP.cpp.

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

◆ densityCalc()

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

virtual

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

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

-> why is this not const?

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 732 of file RedlichKwongMFTP.cpp.

References RedlichKwongMFTP::critTemperature(), Phase::meanMolecularWeight(), and RedlichKwongMFTP::setTemperature().

◆ densSpinodalLiquid()

doublereal densSpinodalLiquid ( ) const

virtual

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

Returns: the density with units of kg m-3

Reimplemented from MixtureFugacityTP.

Definition at line 794 of file RedlichKwongMFTP.cpp.

◆ densSpinodalGas()

doublereal densSpinodalGas ( ) const

virtual

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

Returns: the density with units of kg m-3

Reimplemented from MixtureFugacityTP.

Definition at line 816 of file RedlichKwongMFTP.cpp.

◆ pressureCalc()

doublereal pressureCalc	(	doublereal	TKelvin,
		doublereal	molarVol
	)		const

virtual

Calculate the pressure given the temperature and the molar volume.

Parameters

TKelvin	temperature in kelvin
molarVol	molar volume ( m3/kmol)

Returns: the pressure.

Reimplemented from MixtureFugacityTP.

Definition at line 838 of file RedlichKwongMFTP.cpp.

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

◆ dpdVCalc()

doublereal dpdVCalc	(	doublereal	TKelvin,
		doublereal	molarVol,
		doublereal &	presCalc
	)		const

virtual

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

Temperature and mole number are held constant

Parameters

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

Returns: the derivative of the pressure wrt the molar volume

Reimplemented from MixtureFugacityTP.

Definition at line 846 of file RedlichKwongMFTP.cpp.

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

Referenced by RedlichKwongMFTP::pressureDerivatives().

◆ pressureDerivatives()

void pressureDerivatives ( ) const

Calculate dpdV and dpdT at the current conditions.

These are stored internally.

Definition at line 859 of file RedlichKwongMFTP.cpp.

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

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

◆ updateAB()

void updateAB ( )

Update the a and b parameters.

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

Definition at line 879 of file RedlichKwongMFTP.cpp.

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

Referenced by RedlichKwongMFTP::compositionChanged(), and RedlichKwongMFTP::setTemperature().

◆ calculateAB()

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

Calculate the a and the b parameters given the temperature.

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

Parameters

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

Definition at line 901 of file RedlichKwongMFTP.cpp.

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

Referenced by RedlichKwongMFTP::liquidVolEst().

◆ NicholsSolve()

int NicholsSolve	(	double	TKelvin,
		double	pres,
		doublereal	a,
		doublereal	b,
		doublereal	Vroot[3]
	)		const

Solve the cubic equation of state.

The R-K equation of state may be solved via the following formula:

V**3 - V**2(RT/P)  - V(RTb/P - a/(P T**.5) + b*b) - (a b / (P T**.5)) = 0

Returns the number of solutions found. If it only finds the liquid branch solution, it will return a -1 or a -2 instead of 1 or 2. If it returns 0, then there is an error.

Definition at line 982 of file RedlichKwongMFTP.cpp.

References Cantera::GasConstant, RedlichKwongMFTP::omega_a, RedlichKwongMFTP::omega_b, and RedlichKwongMFTP::omega_vc.

Referenced by RedlichKwongMFTP::liquidVolEst().

Member Data Documentation

◆ m_formTempParam

int m_formTempParam

protected

Form of the temperature parameterization.

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

Definition at line 305 of file RedlichKwongMFTP.h.

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

◆ m_b_current

doublereal m_b_current

protected

Value of b in the equation of state.

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

Definition at line 311 of file RedlichKwongMFTP.h.

◆ m_a_current

doublereal m_a_current

protected

Value of a in the equation of state.

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

Definition at line 317 of file RedlichKwongMFTP.h.

◆ m_pp

vector_fp m_pp

mutableprotected

Temporary storage - length = m_kk.

Definition at line 329 of file RedlichKwongMFTP.h.

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

◆ m_tmpV

vector_fp m_tmpV

mutableprotected

Temporary storage - length = m_kk.

Definition at line 332 of file RedlichKwongMFTP.h.

Referenced by RedlichKwongMFTP::addSpecies(), RedlichKwongMFTP::calcDensity(), RedlichKwongMFTP::getPartialMolarEnthalpies(), RedlichKwongMFTP::getPartialMolarEntropies(), RedlichKwongMFTP::getPartialMolarVolumes(), RedlichKwongMFTP::setToEquilState(), and RedlichKwongMFTP::standardConcentration().

◆ dpdV_

doublereal dpdV_

mutableprotected

The derivative of the pressure wrt the volume.

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

Definition at line 342 of file RedlichKwongMFTP.h.

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

◆ dpdT_

doublereal dpdT_

mutableprotected

The derivative of the pressure wrt the temperature.

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

Definition at line 349 of file RedlichKwongMFTP.h.

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

◆ dpdni_

vector_fp dpdni_

mutableprotected

Vector of derivatives of pressure wrt mole number.

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

Definition at line 356 of file RedlichKwongMFTP.h.

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

◆ omega_a

const doublereal omega_a = 4.27480233540E-01

static

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

this was calculated from a small nonlinear solve

Definition at line 363 of file RedlichKwongMFTP.h.

Referenced by RedlichKwongMFTP::NicholsSolve().

◆ omega_b

const doublereal omega_b = 8.66403499650E-02

static

Omega constant for b.

Definition at line 366 of file RedlichKwongMFTP.h.

Referenced by RedlichKwongMFTP::NicholsSolve().

◆ omega_vc

const doublereal omega_vc = 3.33333333333333E-01

static

Omega constant for the critical molar volume.

Definition at line 369 of file RedlichKwongMFTP.h.

Referenced by RedlichKwongMFTP::NicholsSolve().

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

Public Member Functions

Static Public Attributes

Protected Member Functions

Protected Attributes

Initialization Methods - For Internal use

Detailed Description

Constructor & Destructor Documentation

◆ RedlichKwongMFTP() [1/3]

◆ RedlichKwongMFTP() [2/3]

◆ RedlichKwongMFTP() [3/3]

Member Function Documentation

◆ type()

◆ enthalpy_mole()

◆ entropy_mole()

◆ cp_mole()

◆ cv_mole()

◆ pressure()

◆ calcDensity()

◆ setTemperature()

◆ compositionChanged()

◆ getActivityConcentrations()

◆ standardConcentration()

◆ getActivityCoefficients()

◆ getChemPotentials_RT()

◆ getChemPotentials()

◆ getPartialMolarEnthalpies()

◆ getPartialMolarEntropies()

◆ getPartialMolarIntEnergies()

◆ getPartialMolarCp()

◆ getPartialMolarVolumes()

◆ critTemperature()

◆ critPressure()

◆ critVolume()

◆ critCompressibility()

◆ critDensity()

◆ addSpecies()

◆ setParametersFromXML()

◆ setToEquilState()

◆ initThermoXML()

◆ setSpeciesCoeffs()

◆ setBinaryCoeffs()

◆ readXMLPureFluid()

◆ readXMLCrossFluid()

◆ sresid()

◆ hresid()

◆ liquidVolEst()

◆ densityCalc()

◆ densSpinodalLiquid()

◆ densSpinodalGas()

◆ pressureCalc()

◆ dpdVCalc()

◆ pressureDerivatives()

◆ updateAB()

◆ calculateAB()

◆ NicholsSolve()

Member Data Documentation

◆ m_formTempParam

◆ m_b_current

◆ m_a_current

◆ m_pp

◆ m_tmpV

◆ dpdV_

◆ dpdT_

◆ dpdni_

◆ omega_a

◆ omega_b

◆ omega_vc