An ideal solution or an ideal gas approximation of a phase. More...

#include <IdealSolnGasVPSS.h>

Inheritance diagram for IdealSolnGasVPSS:

Collaboration diagram for IdealSolnGasVPSS:

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...

Constructors and Duplicators for IdealSolnGasVPSS
	IdealSolnGasVPSS ()
	Constructor. More...

	IdealSolnGasVPSS (const std::string &infile, std::string id="")
	Create an object from an XML input file. More...

	IdealSolnGasVPSS (const IdealSolnGasVPSS &)
	Copy Constructor. More...

IdealSolnGasVPSS &	operator= (const IdealSolnGasVPSS &)
	Assignment operator. More...

virtual ThermoPhase *	duplMyselfAsThermoPhase () const
	Duplication routine. More...

Utilities (IdealSolnGasVPSS)
virtual int	eosType () const
	Equation of state type flag. More...

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

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

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

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

Partial Molar Properties of the Solution
void	getChemPotentials_RT (doublereal *mu) const
	Get the array of non-dimensional species chemical potentials These are partial molar Gibbs free energies. More...

virtual void	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...

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

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

VPStandardStateTP &	operator= (const VPStandardStateTP &b)
	Assignment operator. More...

virtual	~VPStandardStateTP ()
	Destructor. 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	getdlnActCoeffdlnN_diag (doublereal *dlnActCoeffdlnN_diag) const
	Get the array of log concentration-like derivatives of the log activity coefficients. More...

void	getChemPotentials_RT (doublereal *mu) const
	Get the array of non-dimensional species chemical potentials. 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...

void	getPureGibbs (doublereal *gpure) const
	Get the standard state Gibbs functions for each species at the current T and P. 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 const vector_fp &	getStandardVolumes () const

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

virtual void	setState_TP (doublereal T, doublereal pres)
	Set the temperature and pressure at the same time. More...

doublereal	pressure () const
	Returns the current pressure of the phase. More...

virtual void	updateStandardStateThermo () const
	Updates the standard state thermodynamic functions at the current T and P of the solution. More...

virtual bool	addSpecies (shared_ptr< Species > spec)
	Add a Species to this Phase. More...

void	setVPSSMgr (VPSSMgr *vp_ptr)
	set the VPSS Mgr More...

VPSSMgr *	provideVPSSMgr ()
	Return a pointer to the VPSSMgr for this phase. More...

void	createInstallPDSS (size_t k, const XML_Node &s, const XML_Node *phaseNode_ptr)

PDSS *	providePDSS (size_t k)

const PDSS *	providePDSS (size_t k) const

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 P_ref of the solution. 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	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 doublereal *x)
	Set the temperature (K), pressure (Pa), and mole fractions. More...

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

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

virtual void	setState_TPY (doublereal t, doublereal p, const doublereal *y)
	Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase. More...

virtual void	setState_TPY (doublereal t, doublereal p, const compositionMap &y)
	Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase. More...

virtual void	setState_TPY (doublereal t, doublereal p, const std::string &y)
	Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase. More...

virtual void	setState_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	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...

virtual doublereal	satTemperature (doublereal p) const
	Return the saturation temperature given the pressure. More...

virtual doublereal	satPressure (doublereal t)
	Return the saturation pressure given the temperature. More...

virtual doublereal	vaporFraction () const
	Return the fraction of vapor at the current conditions. More...

virtual void	setState_Tsat (doublereal t, doublereal x)
	Set the state to a saturated system at a particular temperature. More...

virtual void	setState_Psat (doublereal p, doublereal x)
	Set the state to a saturated system at a particular pressure. More...

void	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	setStateFromXML (const XML_Node &state)
	Set the initial state of the phase to the conditions specified in the state XML element. 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...

virtual void	setMoleFractions (const doublereal *const x)
	Set the mole fractions to the specified values There is no restriction on the sum of the mole fraction vector. 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...

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...

Protected Attributes
int	m_idealGas
	boolean indicating what ideal solution this is More...

int	m_formGC
	form of the generalized concentrations More...

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

Protected Attributes inherited from VPStandardStateTP
doublereal	m_Pcurrent
	Current value of the pressure - state variable. More...

doublereal	m_Tlast_ss
	The last temperature at which the standard statethermodynamic properties were calculated at. More...

doublereal	m_Plast_ss
	The last pressure at which the Standard State thermodynamic properties were calculated at. More...

doublereal	m_P0

VPSSMgr *	m_VPSS_ptr
	Pointer to the VPSS manager that calculates all of the standard state info efficiently. More...

std::vector< PDSS * >	m_PDSS_storage
	Storage for the PDSS objects for the species. More...

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...

Mechanical Properties
void	setPressure (doublereal p)
	Set the pressure in the fluid. More...

virtual doublereal	isothermalCompressibility () const
	Returns the isothermal compressibility. Units: 1/Pa. More...

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

Protected Member Functions inherited from VPStandardStateTP
virtual void	_updateStandardStateThermo () const
	Updates the standard state thermodynamic functions at the current T and P of the solution. More...

const vector_fp &	Gibbs_RT_ref () const

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...

Detailed Description

An ideal solution or an ideal gas approximation of a phase.

Uses variable pressure standard state methods for calculating thermodynamic properties.

Definition at line 37 of file IdealSolnGasVPSS.h.

Constructor & Destructor Documentation

IdealSolnGasVPSS ( )

Constructor.

Definition at line 26 of file IdealSolnGasVPSS.cpp.

Referenced by IdealSolnGasVPSS::duplMyselfAsThermoPhase().

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

Create an object from an XML input file.

Definition at line 32 of file IdealSolnGasVPSS.cpp.

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

IdealSolnGasVPSS ( const IdealSolnGasVPSS & b )

Copy Constructor.

Definition at line 48 of file IdealSolnGasVPSS.cpp.

Member Function Documentation

IdealSolnGasVPSS & operator= ( const IdealSolnGasVPSS & b )

Assignment operator.

Definition at line 55 of file IdealSolnGasVPSS.cpp.

References IdealSolnGasVPSS::m_formGC, IdealSolnGasVPSS::m_idealGas, and VPStandardStateTP::operator=().

ThermoPhase * duplMyselfAsThermoPhase ( ) const

virtual

Duplication routine.

Reimplemented from VPStandardStateTP.

Definition at line 72 of file IdealSolnGasVPSS.cpp.

References IdealSolnGasVPSS::IdealSolnGasVPSS().

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 77 of file IdealSolnGasVPSS.cpp.

References IdealSolnGasVPSS::m_idealGas.

Referenced by IdealSolnGasVPSS::getUnitsStandardConc().

doublereal enthalpy_mole ( ) const

virtual

Molar enthalpy. Units: J/kmol.

Reimplemented from ThermoPhase.

Definition at line 89 of file IdealSolnGasVPSS.cpp.

References VPSSMgr::enthalpy_RT(), Cantera::GasConstant, VPStandardStateTP::m_VPSS_ptr, Phase::mean_X(), Phase::temperature(), and VPStandardStateTP::updateStandardStateThermo().

doublereal entropy_mole ( ) const

virtual

Molar entropy. Units: J/kmol/K.

Reimplemented from ThermoPhase.

Definition at line 95 of file IdealSolnGasVPSS.cpp.

References VPSSMgr::entropy_R(), Cantera::GasConstant, VPStandardStateTP::m_VPSS_ptr, Phase::mean_X(), Phase::sum_xlogx(), and VPStandardStateTP::updateStandardStateThermo().

doublereal cp_mole ( ) const

virtual

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

Reimplemented from ThermoPhase.

Definition at line 102 of file IdealSolnGasVPSS.cpp.

References VPSSMgr::cp_R(), Cantera::GasConstant, VPStandardStateTP::m_VPSS_ptr, Phase::mean_X(), and VPStandardStateTP::updateStandardStateThermo().

Referenced by IdealSolnGasVPSS::cv_mole().

doublereal cv_mole ( ) const

virtual

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

Reimplemented from ThermoPhase.

Definition at line 108 of file IdealSolnGasVPSS.cpp.

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

void setPressure ( doublereal p )

virtual

Set the pressure in the fluid.

Parameters

p	pressure in pascals.

Reimplemented from VPStandardStateTP.

Definition at line 113 of file IdealSolnGasVPSS.cpp.

References IdealSolnGasVPSS::calcDensity(), VPStandardStateTP::m_Pcurrent, and VPStandardStateTP::updateStandardStateThermo().

doublereal isothermalCompressibility ( ) const

virtual

Returns the isothermal compressibility. Units: 1/Pa.

The isothermal compressibility is defined as

\[ \kappa_T = -\frac{1}{v}\left(\frac{\partial v}{\partial P}\right)_T \]

Reimplemented from ThermoPhase.

Definition at line 141 of file IdealSolnGasVPSS.cpp.

References IdealSolnGasVPSS::m_idealGas, and VPStandardStateTP::m_Pcurrent.

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 VPStandardStateTP.

Definition at line 120 of file IdealSolnGasVPSS.cpp.

References Cantera::dot(), Cantera::GasConstant, VPSSMgr::getStandardVolumes(), IdealSolnGasVPSS::m_idealGas, VPStandardStateTP::m_Pcurrent, VPStandardStateTP::m_VPSS_ptr, Phase::meanMolecularWeight(), Phase::moleFractdivMMW(), Phase::setDensity(), and Phase::temperature().

Referenced by IdealSolnGasVPSS::setPressure().

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 152 of file IdealSolnGasVPSS.cpp.

References Phase::getConcentrations(), VPSSMgr::getStandardVolumes(), IdealSolnGasVPSS::m_formGC, IdealSolnGasVPSS::m_idealGas, Phase::m_kk, VPStandardStateTP::m_VPSS_ptr, 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 178 of file IdealSolnGasVPSS.cpp.

References Cantera::GasConstant, VPSSMgr::getStandardVolumes(), IdealSolnGasVPSS::m_formGC, IdealSolnGasVPSS::m_idealGas, VPStandardStateTP::m_VPSS_ptr, VPStandardStateTP::pressure(), and Phase::temperature().

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 198 of file IdealSolnGasVPSS.cpp.

References IdealSolnGasVPSS::eosType(), 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 ideal gases, the activity coefficients are all equal to one.

Parameters

ac	Output vector of activity coefficients. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 231 of file IdealSolnGasVPSS.cpp.

References Phase::m_kk.

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 ThermoPhase.

Definition at line 242 of file IdealSolnGasVPSS.cpp.

References ThermoPhase::_RT(), IdealSolnGasVPSS::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 251 of file IdealSolnGasVPSS.cpp.

References Cantera::GasConstant, VPStandardStateTP::getStandardChemPotentials(), Phase::m_kk, Phase::moleFraction(), Cantera::SmallNumber, and Phase::temperature().

Referenced by IdealSolnGasVPSS::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 261 of file IdealSolnGasVPSS.cpp.

References Cantera::GasConstant, VPStandardStateTP::getEnthalpy_RT(), Phase::m_kk, 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 267 of file IdealSolnGasVPSS.cpp.

References Cantera::GasConstant, VPStandardStateTP::getEntropy_R(), Phase::m_kk, Phase::moleFraction(), Cantera::scale(), and Cantera::SmallNumber.

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 277 of file IdealSolnGasVPSS.cpp.

References Cantera::GasConstant, VPStandardStateTP::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 283 of file IdealSolnGasVPSS.cpp.

References Cantera::GasConstant, VPStandardStateTP::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 289 of file IdealSolnGasVPSS.cpp.

References VPStandardStateTP::getStandardVolumes().

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 389 of file IdealSolnGasVPSS.cpp.

References IdealSolnGasVPSS::m_idealGas, and 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 VPStandardStateTP.

Definition at line 294 of file IdealSolnGasVPSS.cpp.

References IdealSolnGasVPSS::initLengths(), and VPStandardStateTP::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 300 of file IdealSolnGasVPSS.cpp.

References VPSSMgr::Gibbs_RT_ref(), Phase::m_kk, IdealSolnGasVPSS::m_pp, VPStandardStateTP::m_VPSS_ptr, VPSSMgr::refPressure(), ThermoPhase::setState_PX(), and VPStandardStateTP::updateStandardStateThermo().

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 VPStandardStateTP.

Definition at line 337 of file IdealSolnGasVPSS.cpp.

References XML_Node::attrib(), XML_Node::child(), XML_Node::hasChild(), IdealSolnGasVPSS::initLengths(), VPStandardStateTP::initThermoXML(), Cantera::lowercase(), IdealSolnGasVPSS::m_formGC, and IdealSolnGasVPSS::m_idealGas.