This class can handle either an ideal solution or an ideal gas approximation of a phase. 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	getUnitsStandardConc (double *uA, int k=0, int sizeUA=6) const
	Returns the units of the standard and generalized concentrations. 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, 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...

	RedlichKwongMFTP (int testProb)
	This is a special constructor, used to replicate test problems during the initial verification of the object. More...

	RedlichKwongMFTP (const RedlichKwongMFTP &right)
	Copy Constructor. More...

RedlichKwongMFTP &	operator= (const RedlichKwongMFTP &right)
	Assignment operator. More...

virtual ThermoPhase *	duplMyselfAsThermoPhase () const
	Duplicator from the ThermoPhase parent class. More...

virtual int	eosType () const
	Equation of state type flag. 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
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
	Get the species partial molar enthalpies. Units: J/kmol. More...

virtual void	getPartialMolarEntropies (doublereal *sbar) const
	Get the species partial molar entropies. Units: J/kmol/K. More...

virtual void	getPartialMolarIntEnergies (doublereal *ubar) const
	Get the species partial molar enthalpies. Units: J/kmol. More...

virtual void	getPartialMolarCp (doublereal *cpbar) const
	Get the partial molar heat capacities Units: J/kmol/K. More...

virtual void	getPartialMolarVolumes (doublereal *vbar) const
	Get the species partial molar volumes. Units: m^3/kmol. More...

Critical State Properties.
These methods are only implemented by some subclasses, and may be moved out of ThermoPhase at a later date.
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 and pressure at the same time. More...

virtual void	setState_TR (doublereal T, doublereal rho)
	Set the internally stored temperature (K) and density (kg/m^3) More...

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

	MixtureFugacityTP ()
	Constructor. More...

	MixtureFugacityTP (const MixtureFugacityTP &b)
	Copy Constructor. More...

MixtureFugacityTP &	operator= (const MixtureFugacityTP &b)
	Assignment operator. 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 concentration-like 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. 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...

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	getEnthalpy_RT_ref (doublereal *hrt) const
	Returns the vector of nondimensional enthalpies of the reference state at the current temperature of the solution and the reference pressure for the species. More...

void	modifyOneHf298SS (const size_t k, const doublereal Hf298New)
	Modify the value of the 298 K Heat of Formation of the standard state of one species in the phase (J kmol-1) More...

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

virtual void	getEntropy_R_ref (doublereal *er) const

virtual void	getCp_R_ref (doublereal *cprt) const

virtual void	getStandardVolumes_ref (doublereal *vol) const
	Get the molar volumes of the species reference states at the current T and reference pressure 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...

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...

virtual	~ThermoPhase ()
	Destructor. Deletes the species thermo manager. More...

	ThermoPhase (const ThermoPhase &right)
	Copy Constructor for the ThermoPhase object. More...

ThermoPhase &	operator= (const ThermoPhase &right)
	Assignment operator. 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 int k) const
	Report the 298 K Heat of Formation of the standard state of one species (J kmol-1) 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	cv_vib (int, double) const

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	getdPartialMolarVolumes_dT (doublereal *d_vbar_dT) const
	Return an array of derivatives of partial molar volumes wrt temperature for the species in the mixture. More...

virtual void	getdPartialMolarVolumes_dP (doublereal *d_vbar_dP) const
	Return an array of derivatives of partial molar volumes wrt pressure for the species in the mixture. More...

virtual void	getdStandardVolumes_dT (doublereal *d_vol_dT) const
	Get the derivative of the molar volumes of the species standard states wrt temperature at the current T and P of the solution. More...

virtual void	getdStandardVolumes_dP (doublereal *d_vol_dP) const
	Get the derivative molar volumes of the species standard states wrt pressure at the current T and P of the solution. 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...

virtual void	setReferenceComposition (const doublereal *const x)
	Sets the reference composition. More...

virtual void	getReferenceComposition (doublereal *const x) const
	Gets the reference composition. More...

doublereal	enthalpy_mass () const
	Specific enthalpy. More...

doublereal	intEnergy_mass () const
	Specific internal energy. More...

doublereal	entropy_mass () const
	Specific entropy. More...

doublereal	gibbs_mass () const
	Specific Gibbs function. More...

doublereal	cp_mass () const
	Specific heat at constant pressure. More...

doublereal	cv_mass () const
	Specific heat at constant volume. 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 (doublereal h, doublereal p, doublereal tol=1.e-4)
	Set the internally stored specific enthalpy (J/kg) and pressure (Pa) of the phase. More...

virtual void	setState_UV (doublereal u, doublereal v, doublereal tol=1.e-4)
	Set the specific internal energy (J/kg) and specific volume (m^3/kg). More...

virtual void	setState_SP (doublereal s, doublereal p, doublereal tol=1.e-4)
	Set the specific entropy (J/kg/K) and pressure (Pa). More...

virtual void	setState_SV (doublereal s, doublereal v, doublereal tol=1.e-4)
	Set the specific entropy (J/kg/K) and specific volume (m^3/kg). 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 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 bool	addSpecies (shared_ptr< Species > spec)
	Add a Species to this Phase. 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...

void	setSpeciesThermo (SpeciesThermo *spthermo)
	Install a species thermodynamic property manager. More...

virtual SpeciesThermo &	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	installSlavePhases (Cantera::XML_Node *phaseNode)
	Add in species from Slave phases. 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...

virtual	~Phase ()
	Destructor. More...

	Phase (const Phase &right)
	Copy Constructor. More...

Phase &	operator= (const Phase &right)
	Assignment operator. More...

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 Write to vector 'state' the current internal state. 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...

doublereal	size (size_t k) const
	This routine returns the size of species k. 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...

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 Throws an exception if m is greater than nElements()-1. More...

void	checkElementArraySize (size_t mm) const
	Check that an array size is at least nElements() Throws an exception if mm is less than 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 Throws an exception if k is greater than nSpecies()-1. More...

void	checkSpeciesArraySize (size_t kk) const
	Check that an array size is at least nSpecies() Throws an exception if kk is less than 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...

void	getMoleFractionsByName (compositionMap &x) const
	Get the mole fractions by name. 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...

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...

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...

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 Note the density of a phase is an independent variable. 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	mean_Y (const doublereal *const Q) const
	Evaluate the mass-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...

doublereal	sum_xlogQ (doublereal *const Q) const
	Evaluate \( \sum_k X_k \log Q_k \). 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	addElement (const XML_Node &e)
	Add an element from an XML specification. More...

void	addUniqueElement (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, checking for uniqueness The uniqueness is checked by comparing the string symbol. More...

void	addUniqueElement (const XML_Node &e)
	Add an element, checking for uniqueness The uniqueness is checked by comparing the string symbol. More...

void	addElementsFromXML (const XML_Node &phase)
	Add all elements referenced in an XML_Node tree. More...

void	freezeElements ()
	Prohibit addition of more elements, and prepare to add species. More...

bool	elementsFrozen ()
	True if freezeElements has been called. More...

size_t	addUniqueElementAfterFreeze (const std::string &symbol, doublereal weight, int atomicNumber, doublereal entropy298=ENTROPY298_UNKNOWN, int elem_type=CT_ELEM_TYPE_ABSPOS)
	Add an element after elements have been frozen, checking for uniqueness The uniqueness is checked by comparing the string symbol. More...

void	addSpecies (const std::string &name, const doublereal *comp, doublereal charge=0.0, doublereal size=1.0)

void	addUniqueSpecies (const std::string &name, const doublereal *comp, doublereal charge=0.0, doublereal size=1.0)
	Add a species to the phase, checking for uniqueness of the name This routine checks for uniqueness of the string name. 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 (K) More...

virtual void	setMassFractions (const doublereal *const y)
	Set the mass fractions to the specified values, and then normalize them so that they sum to 1.0. More...

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

virtual void	setMoleFractions (const doublereal *const x)
	Set the mole fractions to the specified values, and then normalize them so that they sum to 1.0. More...

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

virtual void	setConcentrations (const doublereal *const c)
	Set the concentrations to the specified values within the phase. 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...

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_standardMixingRules
	boolean indicating whether standard mixing rules are applied More...

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

vector_fp	m_pc_Species

vector_fp	m_tc_Species

vector_fp	m_vc_Species

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
doublereal	m_Pcurrent
	Current value of the pressures. More...

std::vector< doublereal >	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...

doublereal	m_logc0
	Temporary storage for log of p/rt. 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...

spinodalFunc *	fdpdv_

Protected Attributes inherited from ThermoPhase
SpeciesThermo *	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. 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...

std::vector< doublereal >	xMol_Ref
	Reference Mole Fraction Composition. 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_speciesSize
	Vector of species sizes. 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 void	setParametersFromXML (const XML_Node &thermoNode)
	Set equation of state parameter values from XML entries. More...

virtual void	initThermo ()

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)
	Initialize a ThermoPhase object, potentially reading activity coefficient information from an XML database. More...

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

void	applyStandardMixingRules ()
	Apply mixing rules for a coefficients. More...

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

void	initLengths ()

Additional Inherited Members
Public Attributes inherited from Phase
enum CT_RealNumber_Range_Behavior	realNumberRangeBehavior_
	Overflow behavior of real number calculations involving this thermo object. More...

Detailed Description

This class can handle either an ideal solution or an ideal gas approximation of a phase.

Definition at line 29 of file RedlichKwongMFTP.h.

Constructor & Destructor Documentation

RedlichKwongMFTP ( )

Base constructor.

Definition at line 32 of file RedlichKwongMFTP.cpp.

Referenced by RedlichKwongMFTP::duplMyselfAsThermoPhase().

RedlichKwongMFTP	(	const std::string &	infile,
		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 46 of file RedlichKwongMFTP.cpp.

References Cantera::get_XML_File(), Cantera::get_XML_NameID(), and Cantera::importPhase().

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 70 of file RedlichKwongMFTP.cpp.

References Cantera::get_XML_NameID(), and Cantera::importPhase().

RedlichKwongMFTP ( int testProb )

This is a special constructor, used to replicate test problems during the initial verification of the object.

test problems: 1: Pure CO2 problem input file = CO2_RedlickKwongMFTP.xml

Parameters

testProb Hard -coded test problem to instantiate. Current valid values are 1.

Deprecated:: To be removed after Cantera 2.2.

Definition at line 89 of file RedlichKwongMFTP.cpp.

References Cantera::get_XML_File(), Cantera::get_XML_NameID(), Cantera::importPhase(), and Cantera::warn_deprecated().

RedlichKwongMFTP ( const RedlichKwongMFTP & right )

Copy Constructor.

Copy constructor for the object. Constructed object will be a clone of this object, but will also own all of its data. This is a wrapper around the assignment operator

Parameters

right Object to be copied.

Definition at line 120 of file RedlichKwongMFTP.cpp.

Member Function Documentation

RedlichKwongMFTP & operator= ( const RedlichKwongMFTP & right )

Assignment operator.

Assignment operator for the object. Constructed object will be a clone of this object, but will also own all of its data.

Parameters

right Object to be copied.

Definition at line 132 of file RedlichKwongMFTP.cpp.

References RedlichKwongMFTP::dpdni_, RedlichKwongMFTP::dpdT_, RedlichKwongMFTP::dpdV_, RedlichKwongMFTP::m_a_current, RedlichKwongMFTP::m_b_current, RedlichKwongMFTP::m_formTempParam, RedlichKwongMFTP::m_pp, RedlichKwongMFTP::m_standardMixingRules, RedlichKwongMFTP::m_tmpV, and MixtureFugacityTP::operator=().

ThermoPhase * duplMyselfAsThermoPhase ( ) const

virtual

Duplicator from the ThermoPhase parent class.

Given a pointer to a ThermoPhase object, this function will duplicate the ThermoPhase object and all underlying structures. This is basically a wrapper around the copy constructor.

Returns: returns a pointer to a ThermoPhase

Reimplemented from MixtureFugacityTP.

Definition at line 168 of file RedlichKwongMFTP.cpp.

References RedlichKwongMFTP::RedlichKwongMFTP().

int eosType ( ) const

virtual

Equation of state type flag.

The base class returns zero. Subclasses should define this to return a unique non-zero value. Constants defined for this purpose are listed in mix_defs.h.

Reimplemented from ThermoPhase.

Definition at line 173 of file RedlichKwongMFTP.cpp.

doublereal enthalpy_mole ( ) const

virtual

Molar enthalpy. Units: J/kmol.

Reimplemented from ThermoPhase.

Definition at line 182 of file RedlichKwongMFTP.cpp.

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

doublereal entropy_mole ( ) const

virtual

Molar entropy. Units: J/kmol/K.

Reimplemented from ThermoPhase.

Definition at line 190 of file RedlichKwongMFTP.cpp.

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

doublereal cp_mole ( ) const

virtual

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

Reimplemented from ThermoPhase.

Definition at line 199 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().

Referenced by RedlichKwongMFTP::cv_mole().

doublereal cv_mole ( ) const

virtual

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

Reimplemented from ThermoPhase.

Definition at line 215 of file RedlichKwongMFTP.cpp.

References RedlichKwongMFTP::cp_mole(), and Cantera::GasConstant.

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 MixtureFugacityTP.

Definition at line 221 of file RedlichKwongMFTP.cpp.

References MixtureFugacityTP::_updateReferenceStateThermo(), Phase::density(), Cantera::GasConstant, RedlichKwongMFTP::m_a_current, RedlichKwongMFTP::m_b_current, MixtureFugacityTP::m_Pcurrent, Phase::meanMolecularWeight(), and Phase::temperature().

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

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 239 of file RedlichKwongMFTP.cpp.

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

void setTemperature ( const doublereal temp )

protectedvirtual

Set the temperature (K)

This function sets the temperature, and makes sure that the value propagates to underlying objects

Parameters

temp	Temperature in kelvin

Reimplemented from MixtureFugacityTP.

Definition at line 255 of file RedlichKwongMFTP.cpp.

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

Referenced by RedlichKwongMFTP::densityCalc().

void setMassFractions ( const doublereal *const y )

protectedvirtual

Set the mass fractions to the specified values, and then normalize them so that they sum to 1.0.

Parameters

y	Array of unnormalized mass fraction values (input). Must have a length greater than or equal to the number of species.

Reimplemented from MixtureFugacityTP.

Definition at line 262 of file RedlichKwongMFTP.cpp.

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

void setMassFractions_NoNorm ( const doublereal *const y )

protectedvirtual

Set the mass fractions to the specified values without normalizing.

This is useful when the normalization condition is being handled by some other means, for example by a constraint equation as part of a larger set of equations.

Parameters

y	Input vector of mass fractions. Length is m_kk.

Reimplemented from MixtureFugacityTP.

Definition at line 268 of file RedlichKwongMFTP.cpp.

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

void setMoleFractions ( const doublereal *const x )

protectedvirtual

Set the mole fractions to the specified values, and then normalize them so that they sum to 1.0.

Parameters

x	Array of unnormalized mole fraction values (input). Must have a length greater than or equal to the number of species.

Reimplemented from MixtureFugacityTP.

Definition at line 274 of file RedlichKwongMFTP.cpp.

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

void setMoleFractions_NoNorm ( const doublereal *const x )

protectedvirtual

Set the mole fractions to the specified values without normalizing.

This is useful when the normalization condition is being handled by some other means, for example by a constraint equation as part of a larger set of equations.

Parameters

x	Input vector of mole fractions. Length is m_kk.

Reimplemented from MixtureFugacityTP.

Definition at line 280 of file RedlichKwongMFTP.cpp.

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

void setConcentrations ( const doublereal *const c )

protectedvirtual

Set the concentrations to the specified values within the phase.

Parameters

c	The input vector to this routine is in dimensional units. For volumetric phases c[k] is the concentration of the kth species in kmol/m3. For surface phases, c[k] is the concentration in kmol/m2. The length of the vector is the number of species in the phase.

Reimplemented from MixtureFugacityTP.

Definition at line 286 of file RedlichKwongMFTP.cpp.

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

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 292 of file RedlichKwongMFTP.cpp.

References DATA_PTR, RedlichKwongMFTP::getPartialMolarVolumes(), Phase::m_kk, and Phase::moleFraction().

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 300 of file RedlichKwongMFTP.cpp.

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

void getUnitsStandardConc	(	double *	uA,
		int	k = `0`,
		int	sizeUA = `6`
	)		const

virtual

Returns the units of the standard and generalized concentrations.

Note they have the same units, as their ratio is defined to be equal to the activity of the kth species in the solution, which is unitless.

This routine is used in print out applications where the units are needed. Usually, MKS units are assumed throughout the program and in the XML input files.

The base ThermoPhase class assigns the default quantities of (kmol/m3) for all species. Inherited classes are responsible for overriding the default values if necessary.

Parameters

uA

Output vector containing the units:

uA[0] = kmol units - default  = 1
uA[1] = m    units - default  = -nDim(), the number of spatial
                              dimensions in the Phase class.
uA[2] = kg   units - default  = 0;
uA[3] = Pa(pressure) units - default = 0;
uA[4] = Temperature units - default = 0;
uA[5] = time units - default = 0

k species index. Defaults to 0.

sizeUA output int containing the size of the vector. Currently, this is equal to 6.

Deprecated:: To be removed after Cantera 2.2.

Reimplemented from ThermoPhase.

Definition at line 306 of file RedlichKwongMFTP.cpp.

References Phase::nDim(), and Cantera::warn_deprecated().

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 336 of file RedlichKwongMFTP.cpp.

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

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 372 of file RedlichKwongMFTP.cpp.

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

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 381 of file RedlichKwongMFTP.cpp.

References Cantera::GasConstant, 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(), Cantera::SmallNumber, and Phase::temperature().

Referenced by RedlichKwongMFTP::getChemPotentials_RT().

void getPartialMolarEnthalpies ( doublereal * hbar ) const

virtual

Get the species partial molar enthalpies. 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 417 of file RedlichKwongMFTP.cpp.

References RedlichKwongMFTP::dpdni_, RedlichKwongMFTP::dpdT_, RedlichKwongMFTP::dpdV_, Cantera::GasConstant, 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(), Cantera::scale(), and Phase::temperature().

void getPartialMolarEntropies ( doublereal * sbar ) const

virtual

Get the species partial molar entropies. 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 476 of file RedlichKwongMFTP.cpp.

References DATA_PTR, 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().

void getPartialMolarIntEnergies ( doublereal * ubar ) const

virtual

Get the species partial molar enthalpies. 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 533 of file RedlichKwongMFTP.cpp.

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

void getPartialMolarCp ( doublereal * cpbar ) const

virtual

Get the partial molar heat capacities 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 540 of file RedlichKwongMFTP.cpp.

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

void getPartialMolarVolumes ( doublereal * vbar ) const

virtual

Get the species partial molar volumes. 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 547 of file RedlichKwongMFTP.cpp.

References Cantera::GasConstant, RedlichKwongMFTP::m_a_current, RedlichKwongMFTP::m_b_current, Phase::m_kk, MixtureFugacityTP::m_Pcurrent, RedlichKwongMFTP::m_pp, RedlichKwongMFTP::m_tmpV, Phase::molarVolume(), MixtureFugacityTP::moleFractions_, and Phase::temperature().

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

doublereal critTemperature ( ) const

virtual

Critical temperature (K).

Reimplemented from ThermoPhase.

Definition at line 590 of file RedlichKwongMFTP.cpp.

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

Referenced by RedlichKwongMFTP::densityCalc().

doublereal critPressure ( ) const

virtual

Critical pressure (Pa).

Reimplemented from ThermoPhase.

Definition at line 606 of file RedlichKwongMFTP.cpp.

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

Referenced by RedlichKwongMFTP::liquidVolEst().

doublereal critVolume ( ) const

virtual

Critical volume (m3/kmol)

Reimplemented from ThermoPhase.

Definition at line 623 of file RedlichKwongMFTP.cpp.

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

doublereal critCompressibility ( ) const

virtual

Critical compressibility (unitless).

Reimplemented from ThermoPhase.

Definition at line 639 of file RedlichKwongMFTP.cpp.

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

doublereal critDensity ( ) const

virtual

Critical density (kg/m3).

Reimplemented from ThermoPhase.

Definition at line 655 of file RedlichKwongMFTP.cpp.

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

Referenced by RedlichKwongMFTP::densSpinodalGas(), and RedlichKwongMFTP::densSpinodalLiquid().

void setParametersFromXML ( const XML_Node & thermoNode )

virtual

Set equation of state parameter values from XML entries.

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().

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.

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 963 of file RedlichKwongMFTP.cpp.

References ThermoPhase::setParametersFromXML().

void initThermo ( )

virtual

Initialize the object

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

Reimplemented from MixtureFugacityTP.

Definition at line 673 of file RedlichKwongMFTP.cpp.

References RedlichKwongMFTP::initLengths(), and MixtureFugacityTP::initThermo().

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 679 of file RedlichKwongMFTP.cpp.

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

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

virtual

Initialize a ThermoPhase object, potentially reading activity coefficient information from an XML database.

This routine initializes the lengths in the current object and then calls the parent routine. 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. When importing a CTML phase description, this method is called just prior to returning from function importPhase().

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 MixtureFugacityTP.

Definition at line 731 of file RedlichKwongMFTP.cpp.

References RedlichKwongMFTP::applyStandardMixingRules(), XML_Node::child(), XML_Node::hasChild(), RedlichKwongMFTP::initLengths(), MixtureFugacityTP::initThermoXML(), Cantera::lowercase(), Phase::m_kk, RedlichKwongMFTP::m_standardMixingRules, XML_Node::name(), XML_Node::nChildren(), RedlichKwongMFTP::readXMLCrossFluid(), and RedlichKwongMFTP::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 815 of file RedlichKwongMFTP.cpp.

References XML_Node::attrib(), XML_Node::child(), Cantera::getFloatArray(), Cantera::lowercase(), RedlichKwongMFTP::m_formTempParam, Phase::m_kk, XML_Node::name(), XML_Node::nChildren(), Cantera::npos, and Phase::speciesIndex().

Referenced by RedlichKwongMFTP::initThermoXML().

void applyStandardMixingRules ( )

private

Apply mixing rules for a coefficients.

Definition at line 879 of file RedlichKwongMFTP.cpp.

References Phase::m_kk.

Referenced by RedlichKwongMFTP::initThermoXML().

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 896 of file RedlichKwongMFTP.cpp.

References XML_Node::attrib(), XML_Node::child(), Cantera::getFloatArray(), Cantera::lowercase(), RedlichKwongMFTP::m_formTempParam, Phase::m_kk, XML_Node::name(), XML_Node::nChildren(), Cantera::npos, and Phase::speciesIndex().

Referenced by RedlichKwongMFTP::initThermoXML().

void initLengths ( )

private

Initialize the internal lengths in this object.

Note this is not a virtual function and only handles this object

Definition at line 714 of file RedlichKwongMFTP.cpp.

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

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

doublereal sresid ( ) const

protectedvirtual

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

Here we use the current state conditions

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

Reimplemented from MixtureFugacityTP.

Definition at line 969 of file RedlichKwongMFTP.cpp.

References Phase::density(), Cantera::GasConstant, RedlichKwongMFTP::m_a_current, RedlichKwongMFTP::m_b_current, Phase::meanMolecularWeight(), Phase::temperature(), and MixtureFugacityTP::z().

Referenced by RedlichKwongMFTP::entropy_mole().

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 985 of file RedlichKwongMFTP.cpp.

References Phase::density(), Cantera::GasConstant, RedlichKwongMFTP::m_a_current, RedlichKwongMFTP::m_b_current, Phase::meanMolecularWeight(), Phase::temperature(), and MixtureFugacityTP::z().

Referenced by RedlichKwongMFTP::enthalpy_mole().

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: Returns the estimate of the liquid volume.

Reimplemented from MixtureFugacityTP.

Definition at line 1000 of file RedlichKwongMFTP.cpp.

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

Referenced by RedlichKwongMFTP::densityCalc().

doublereal densityCalc	(	doublereal	TKelvin,
		doublereal	pressure,
		int	phase,
		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:

Parameters

TKelvin	Temperature in Kelvin
pressure	Pressure in Pascals (Newton/m**2)
phase	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 1037 of file RedlichKwongMFTP.cpp.

References RedlichKwongMFTP::critTemperature(), Cantera::GasConstant, RedlichKwongMFTP::liquidVolEst(), RedlichKwongMFTP::m_a_current, RedlichKwongMFTP::m_b_current, Phase::meanMolecularWeight(), RedlichKwongMFTP::NicholsSolve(), and RedlichKwongMFTP::setTemperature().

doublereal densSpinodalLiquid ( ) const

virtual

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

Returns: returns the density with units of kg m-3

Reimplemented from MixtureFugacityTP.

Definition at line 1105 of file RedlichKwongMFTP.cpp.

References RedlichKwongMFTP::critDensity(), Phase::meanMolecularWeight(), ROOTFIND_SUCCESS, RootFind::setFuncIsGenerallyDecreasing(), RootFind::setPrintLvl(), RootFind::setTol(), and RootFind::solve().

doublereal densSpinodalGas ( ) const

virtual

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

Returns: returns the density with units of kg m-3

Reimplemented from MixtureFugacityTP.

Definition at line 1128 of file RedlichKwongMFTP.cpp.

References RedlichKwongMFTP::critDensity(), Phase::meanMolecularWeight(), ROOTFIND_SUCCESS, RootFind::setFuncIsGenerallyIncreasing(), RootFind::setPrintLvl(), RootFind::setTol(), and RootFind::solve().

doublereal pressureCalc	(	doublereal	TKelvin,
		doublereal	molarVol
	)		const

virtual

Calculate the pressure given the temperature and the molar volume.

Calculate the pressure given the temperature and the molar volume

Parameters

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

Returns: Returns the pressure.

Reimplemented from MixtureFugacityTP.

Definition at line 1151 of file RedlichKwongMFTP.cpp.

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

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: Returns the derivative of the pressure wrt the molar volume

Reimplemented from MixtureFugacityTP.

Definition at line 1159 of file RedlichKwongMFTP.cpp.

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

Referenced by RedlichKwongMFTP::pressureDerivatives().

void pressureDerivatives ( ) const

Calculate dpdV and dpdT at the current conditions.

These are stored internally.

Definition at line 1172 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().

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 1194 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::setConcentrations(), RedlichKwongMFTP::setMassFractions(), RedlichKwongMFTP::setMassFractions_NoNorm(), RedlichKwongMFTP::setMoleFractions(), RedlichKwongMFTP::setMoleFractions_NoNorm(), and RedlichKwongMFTP::setTemperature().

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 1216 of file RedlichKwongMFTP.cpp.

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

Referenced by RedlichKwongMFTP::liquidVolEst().

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 1298 of file RedlichKwongMFTP.cpp.

References Cantera::fp2str(), Cantera::GasConstant, RedlichKwongMFTP::omega_a, RedlichKwongMFTP::omega_b, RedlichKwongMFTP::omega_vc, Cantera::Pi, Cantera::writelog(), and Cantera::writelogendl().

Referenced by RedlichKwongMFTP::densityCalc(), and RedlichKwongMFTP::liquidVolEst().