Class IdealGasPhase represents low-density gases that obey the ideal gas equation of state. More...

#include <IdealGasPhase.h>

Inheritance diagram for IdealGasPhase:

Collaboration diagram for IdealGasPhase:

Public Member Functions
	IdealGasPhase ()
	Default empty Constructor. More...

	IdealGasPhase (const std::string &inputFile, const std::string &id="")
	Construct and initialize an IdealGasPhase ThermoPhase object directly from an ASCII input file. More...

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

	IdealGasPhase (const IdealGasPhase &right)

IdealGasPhase &	operator= (const IdealGasPhase &right)

virtual ThermoPhase *	duplMyselfAsThermoPhase () const
	Duplication routine for objects which inherit from ThermoPhase. More...

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

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

virtual bool	addSpecies (shared_ptr< Species > spec)

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

Molar Thermodynamic Properties of the Solution
virtual doublereal	enthalpy_mole () const
	Return the Molar enthalpy. Units: J/kmol. More...

virtual doublereal	entropy_mole () const
	Molar entropy. More...

virtual doublereal	cp_mole () const
	Molar heat capacity at constant pressure. More...

virtual doublereal	cv_mole () const
	Molar heat capacity at constant volume. More...

Mechanical Equation of State
virtual doublereal	pressure () const
	Pressure. More...

virtual void	setPressure (doublereal p)
	Set the pressure at constant temperature and composition. More...

virtual void	setState_RP (doublereal rho, doublereal p)
	Set the density and pressure at constant composition. More...

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

virtual doublereal	thermalExpansionCoeff () const
	Return the volumetric thermal expansion coefficient. Units: 1/K. More...

Chemical Potentials and Activities
The activity \(a_k\) of a species in solution is related to the chemical potential by \[ \mu_k(T,P,X_k) = \mu_k^0(T,P) + \hat R T \log a_k. \] The quantity \(\mu_k^0(T,P)\) is the standard state chemical potential at unit activity. It may depend on the pressure and the temperature. However, it may not depend on the mole fractions of the species in the solution. The activities are related to the generalized concentrations, \(\tilde C_k\), and standard concentrations, \(C^0_k\), by the following formula: \[ a_k = \frac{\tilde C_k}{C^0_k} \] The generalized concentrations are used in the kinetics classes to describe the rates of progress of reactions involving the species. Their formulation depends upon the specification of the rate constants for reaction, especially the units used in specifying the rate constants. The bridge between the thermodynamic equilibrium expressions that use a_k and the kinetics expressions which use the generalized concentrations is provided by the multiplicative factor of the standard concentrations.
virtual void	getActivityConcentrations (doublereal *c) const
	This method returns the array of generalized concentrations. More...

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

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

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

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

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

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

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

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

Properties of the Standard State of the Species in the Solution
virtual void	getStandardChemPotentials (doublereal *mu) const
	Get the array of chemical potentials at unit activity for the species at their standard states at the current T and P of the solution. 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 Entropy 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 in their standard states at the current T and P of the solution. More...

virtual void	getPureGibbs (doublereal *gpure) const
	Get the Gibbs functions for the standard state of the species at the current T and P of the solution. More...

virtual void	getIntEnergy_RT (doublereal *urt) const
	Returns the vector of nondimensional Internal Energies of the standard state species at the current T and P of the solution. More...

virtual void	getCp_R (doublereal *cpr) const
	Get the nondimensional Heat Capacities at constant pressure for the species standard states at the current T and P of the solution. More...

virtual void	getStandardVolumes (doublereal *vol) const
	Get the molar volumes of the species standard states at the current T and P of the solution. More...

Thermodynamic Values for the Species Reference States
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...

virtual void	getGibbs_RT_ref (doublereal *grt) const
	Returns the vector of nondimensional Gibbs Free Energies of the reference state at the current temperature of the solution and the reference pressure for the species. More...

virtual void	getGibbs_ref (doublereal *g) const
	Returns the vector of the Gibbs function of the reference state at the current temperature of the solution and the reference pressure for the species. More...

virtual void	getEntropy_R_ref (doublereal *er) const
	Returns the vector of nondimensional entropies of the reference state at the current temperature of the solution and the reference pressure for each species. More...

virtual void	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	getCp_R_ref (doublereal *cprt) const
	Returns the vector of nondimensional constant pressure heat capacities of the reference state at the current temperature of the solution and reference pressure for each species. More...

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

NonVirtual Internal methods to Return References to Reference State Thermo
const vector_fp &	enthalpy_RT_ref () const
	Returns a reference to the dimensionless reference state enthalpy vector. More...

const vector_fp &	gibbs_RT_ref () const
	Returns a reference to the dimensionless reference state Gibbs free energy vector. More...

const vector_fp &	entropy_R_ref () const
	Returns a reference to the dimensionless reference state Entropy vector. More...

const vector_fp &	cp_R_ref () const
	Returns a reference to the dimensionless reference state Heat Capacity vector. More...

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

	ThermoPhase (const ThermoPhase &right)

ThermoPhase &	operator= (const ThermoPhase &right)

doublereal	_RT () const
	Return the Gas Constant multiplied by the current temperature. More...

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

virtual doublereal	refPressure () const
	Returns the reference pressure in Pa. More...

virtual doublereal	minTemp (size_t k=npos) const
	Minimum temperature for which the thermodynamic data for the species or phase are valid. More...

doublereal	Hf298SS (const size_t k) const
	Report the 298 K Heat of Formation of the standard state of one species (J kmol-1) More...

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

virtual void	resetHf298 (const size_t k=npos)
	Restore the original heat of formation of one or more species. More...

virtual doublereal	maxTemp (size_t k=npos) const
	Maximum temperature for which the thermodynamic data for the species are valid. More...

bool	chargeNeutralityNecessary () const
	Returns the chargeNeutralityNecessity boolean. More...

virtual doublereal	intEnergy_mole () const
	Molar internal energy. Units: J/kmol. More...

virtual doublereal	gibbs_mole () const
	Molar Gibbs function. Units: J/kmol. More...

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 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 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...

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

void	getElectrochemPotentials (doublereal *mu) const
	Get the species electrochemical potentials. 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. Units: J/kg. More...

doublereal	intEnergy_mass () const
	Specific internal energy. Units: J/kg. More...

doublereal	entropy_mass () const
	Specific entropy. Units: J/kg/K. More...

doublereal	gibbs_mass () const
	Specific Gibbs function. Units: J/kg. More...

doublereal	cp_mass () const
	Specific heat at constant pressure. Units: J/kg/K. More...

doublereal	cv_mass () const
	Specific heat at constant volume. Units: J/kg/K. More...

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

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

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

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

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

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

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

virtual void	setState_PX (doublereal p, doublereal *x)
	Set the pressure (Pa) and mole fractions. More...

virtual void	setState_PY (doublereal p, doublereal *y)
	Set the internally stored pressure (Pa) and mass fractions. More...

virtual void	setState_HP (double h, double p, double tol=1e-9)
	Set the internally stored specific enthalpy (J/kg) and pressure (Pa) of the phase. More...

virtual void	setState_UV (double u, double v, double tol=1e-9)
	Set the specific internal energy (J/kg) and specific volume (m^3/kg). More...

virtual void	setState_SP (double s, double p, double tol=1e-9)
	Set the specific entropy (J/kg/K) and pressure (Pa). More...

virtual void	setState_SV (double s, double v, double tol=1e-9)
	Set the specific entropy (J/kg/K) and specific volume (m^3/kg). More...

virtual void	setState_ST (double s, double t, double tol=1e-9)
	Set the specific entropy (J/kg/K) and temperature (K). More...

virtual void	setState_TV (double t, double v, double tol=1e-9)
	Set the temperature (K) and specific volume (m^3/kg). More...

virtual void	setState_PV (double p, double v, double tol=1e-9)
	Set the pressure (Pa) and specific volume (m^3/kg). More...

virtual void	setState_UP (double u, double p, double tol=1e-9)
	Set the specific internal energy (J/kg) and pressure (Pa). More...

virtual void	setState_VH (double v, double h, double tol=1e-9)
	Set the specific volume (m^3/kg) and the specific enthalpy (J/kg) More...

virtual void	setState_TH (double t, double h, double tol=1e-9)
	Set the temperature (K) and the specific enthalpy (J/kg) More...

virtual void	setState_SH (double s, double h, double tol=1e-9)
	Set the specific entropy (J/kg/K) and the specific enthalpy (J/kg) More...

virtual void	setState_RPX (doublereal rho, doublereal p, const doublereal *x)
	Set the density (kg/m**3), pressure (Pa) and mole fractions. More...

virtual void	setState_RPX (doublereal rho, doublereal p, const compositionMap &x)
	Set the density (kg/m**3), pressure (Pa) and mole fractions. More...

virtual void	setState_RPX (doublereal rho, doublereal p, const std::string &x)
	Set the density (kg/m**3), pressure (Pa) and mole fractions. More...

virtual void	setState_RPY (doublereal rho, doublereal p, const doublereal *y)
	Set the density (kg/m**3), pressure (Pa) and mass fractions. More...

virtual void	setState_RPY (doublereal rho, doublereal p, const compositionMap &y)
	Set the density (kg/m**3), pressure (Pa) and mass fractions. More...

virtual void	setState_RPY (doublereal rho, doublereal p, const std::string &y)
	Set the density (kg/m**3), pressure (Pa) and mass fractions. More...

void	equilibrate (const std::string &XY, const std::string &solver="auto", double rtol=1e-9, int max_steps=50000, int max_iter=100, int estimate_equil=0, int log_level=0)
	Equilibrate a ThermoPhase object. More...

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

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

virtual bool	compatibleWithMultiPhase () const
	Indicates whether this phase type can be used with class MultiPhase for equilibrium calculations. More...

virtual doublereal	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...

virtual void	modifySpecies (size_t k, shared_ptr< Species > spec)
	Modify the thermodynamic data associated with a species. More...

void	saveSpeciesData (const size_t k, const XML_Node *const data)
	Store a reference pointer to the XML tree containing the species data for this phase. More...

const std::vector< const XML_Node * > &	speciesData () const
	Return a pointer to the vector of XML nodes containing the species data for this phase. More...

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

virtual MultiSpeciesThermo &	speciesThermo (int k=-1)
	Return a changeable reference to the calculation manager for species reference-state thermodynamic properties. More...

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

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

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

virtual void	installSlavePhases (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	setParametersFromXML (const XML_Node &eosdata)
	Set equation of state parameter values from XML entries. 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	invalidateCache ()
	Invalidate any cached values which are normally updated only when a change in state is detected. More...

virtual void	getdlnActCoeffds (const doublereal dTds, const doublereal const dXds, doublereal dlnActCoeffds) const
	Get the change in activity coefficients wrt changes in state (temp, mole fraction, etc) along a line in parameter space or along a line in physical space. More...

virtual void	getdlnActCoeffdlnX_diag (doublereal *dlnActCoeffdlnX_diag) const
	Get the array of ln mole fraction derivatives of the log activity coefficients - diagonal component only. More...

virtual void	getdlnActCoeffdlnN_diag (doublereal *dlnActCoeffdlnN_diag) const
	Get the array of log species mole number derivatives of the log activity coefficients. More...

virtual void	getdlnActCoeffdlnN (const size_t ld, doublereal *const dlnActCoeffdlnN)
	Get the array of derivatives of the log activity coefficients with respect to the log of the species mole numbers. More...

virtual void	getdlnActCoeffdlnN_numderiv (const size_t ld, doublereal *const dlnActCoeffdlnN)

virtual std::string	report (bool show_thermo=true, doublereal threshold=-1e-14) const
	returns a summary of the state of the phase as a string More...

virtual void	reportCSV (std::ofstream &csvFile) const
	returns a summary of the state of the phase to a comma separated file. More...

Public Member Functions inherited from Phase
	Phase ()
	Default constructor. More...

	Phase (const Phase &right)

Phase &	operator= (const Phase &right)

XML_Node &	xml () const
	Returns a const reference to the XML_Node that describes the phase. More...

void	setXMLdata (XML_Node &xmlPhase)
	Stores the XML tree information for the current phase. More...

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

void	saveState (size_t lenstate, doublereal *state) const
	Write to array 'state' the current internal state. More...

void	restoreState (const vector_fp &state)
	Restore a state saved on a previous call to saveState. More...

void	restoreState (size_t lenstate, const doublereal *state)
	Restore the state of the phase from a previously saved state vector. More...

doublereal	molecularWeight (size_t k) const
	Molecular weight of species `k`. More...

void	getMolecularWeights (vector_fp &weights) const
	Copy the vector of molecular weights into vector weights. More...

void	getMolecularWeights (doublereal *weights) const
	Copy the vector of molecular weights into array weights. More...

const vector_fp &	molecularWeights () const
	Return a const reference to the internal vector of molecular weights. More...

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. More...

void	checkElementArraySize (size_t mm) const
	Check that an array size is at least nElements(). More...

doublereal	nAtoms (size_t k, size_t m) const
	Number of atoms of element `m` in species `k`. More...

void	getAtoms (size_t k, double *atomArray) const
	Get a vector containing the atomic composition of species k. More...

size_t	speciesIndex (const std::string &name) const
	Returns the index of a species named 'name' within the Phase object. More...

std::string	speciesName (size_t k) const
	Name of the species with index k. More...

std::string	speciesSPName (int k) const
	Returns the expanded species name of a species, including the phase name This is guaranteed to be unique within a Cantera problem. More...

const std::vector< std::string > &	speciesNames () const
	Return a const reference to the vector of species names. More...

size_t	nSpecies () const
	Returns the number of species in the phase. More...

void	checkSpeciesIndex (size_t k) const
	Check that the specified species index is in range. More...

void	checkSpeciesArraySize (size_t kk) const
	Check that an array size is at least nSpecies(). More...

void	setMoleFractionsByName (const compositionMap &xMap)
	Set the species mole fractions by name. More...

void	setMoleFractionsByName (const std::string &x)
	Set the mole fractions of a group of species by name. More...

void	setMassFractionsByName (const compositionMap &yMap)
	Set the species mass fractions by name. More...

void	setMassFractionsByName (const std::string &x)
	Set the species mass fractions by name. More...

void	setState_TRX (doublereal t, doublereal dens, const doublereal *x)
	Set the internally stored temperature (K), density, and mole fractions. More...

void	setState_TRX (doublereal t, doublereal dens, const compositionMap &x)
	Set the internally stored temperature (K), density, and mole fractions. More...

void	setState_TRY (doublereal t, doublereal dens, const doublereal *y)
	Set the internally stored temperature (K), density, and mass fractions. More...

void	setState_TRY (doublereal t, doublereal dens, const compositionMap &y)
	Set the internally stored temperature (K), density, and mass fractions. More...

void	setState_TNX (doublereal t, doublereal n, const doublereal *x)
	Set the internally stored temperature (K), molar density (kmol/m^3), and mole fractions. More...

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

void	setState_TX (doublereal t, doublereal *x)
	Set the internally stored temperature (K) and mole fractions. More...

void	setState_TY (doublereal t, doublereal *y)
	Set the internally stored temperature (K) and mass fractions. More...

void	setState_RX (doublereal rho, doublereal *x)
	Set the density (kg/m^3) and mole fractions. More...

void	setState_RY (doublereal rho, doublereal *y)
	Set the density (kg/m^3) and mass fractions. More...

compositionMap	getMoleFractionsByName (double threshold=0.0) const
	Get the mole fractions by name. More...

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

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

compositionMap	getMassFractionsByName (double threshold=0.0) const
	Get the mass fractions by name. More...

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

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

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

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

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

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

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

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

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

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

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

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

virtual void	setConcentrationsNoNorm (const double *const conc)
	Set the concentrations without ignoring negative concentrations. More...

doublereal	elementalMassFraction (const size_t m) const
	Elemental mass fraction of element m. More...

doublereal	elementalMoleFraction (const size_t m) const
	Elemental mole fraction of element m. More...

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

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

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

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

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

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

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

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

doublereal	mean_X (const doublereal *const Q) const
	Evaluate the mole-fraction-weighted mean of an array Q. More...

doublereal	mean_X (const vector_fp &Q) const
	Evaluate the mole-fraction-weighted mean of an array Q. More...

doublereal	meanMolecularWeight () const
	The mean molecular weight. Units: (kg/kmol) More...

doublereal	sum_xlogx () const
	Evaluate \( \sum_k X_k \log X_k \). More...

size_t	addElement (const std::string &symbol, doublereal weight=-12345.0, int atomicNumber=0, doublereal entropy298=ENTROPY298_UNKNOWN, int elem_type=CT_ELEM_TYPE_ABSPOS)
	Add an element. More...

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
doublereal	m_p0
	Reference state pressure. 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...

vector_fp	m_expg0_RT

vector_fp	m_pp
	Temporary array containing internally calculated partial pressures. More...

Protected Attributes inherited from ThermoPhase
MultiSpeciesThermo *	m_spthermo
	Pointer to the calculation manager for species reference-state thermodynamic properties. More...

std::vector< const XML_Node * >	m_speciesData
	Vector of pointers to the species databases. More...

doublereal	m_phi
	Stored value of the electric potential for this phase. Units are Volts. More...

vector_fp	m_lambdaRRT
	Vector of element potentials. Length equal to number of elements. 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...

vector_fp	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...

Private Member Functions
void	_updateThermo () const
	Update the species reference state thermodynamic functions. More...

Additional Inherited Members
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...

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

Detailed Description

Class IdealGasPhase represents low-density gases that obey the ideal gas equation of state.

IdealGasPhase derives from class ThermoPhase, and overloads the virtual methods defined there with ones that use expressions appropriate for ideal gas mixtures.

The independent unknowns are density, mass fraction, and temperature. the setPressure() function will calculate the density consistent with the current mass fraction vector and temperature and the desired pressure, and then set the density.

Specification of Species Standard State Properties

It is assumed that the reference state thermodynamics may be obtained by a pointer to a populated species thermodynamic property manager class in the base class, ThermoPhase::m_spthermo (see the base class MultiSpeciesThermo for a description of the specification of reference state species thermodynamics functions). The reference state, where the pressure is fixed at a single pressure, is a key species property calculation for the Ideal Gas Equation of state.

This class is optimized for speed of execution. All calls to thermodynamic functions first call internal routines (aka enthalpy_RT_ref()) which return references the reference state thermodynamics functions. Within these internal reference state functions, the function _updateThermo() is called, that first checks to see whether the temperature has changed. If it has, it updates the internal reference state thermo functions by calling the MultiSpeciesThermo object.

Functions for the calculation of standard state properties for species at arbitrary pressure are provided in IdealGasPhase. However, they are all derived from their reference state counterparts.

The standard state enthalpy is independent of pressure:

\[ h^o_k(T,P) = h^{ref}_k(T) \]

The standard state constant-pressure heat capacity is independent of pressure:

\[ Cp^o_k(T,P) = Cp^{ref}_k(T) \]

The standard state entropy depends in the following fashion on pressure:

\[ S^o_k(T,P) = S^{ref}_k(T) - R \ln(\frac{P}{P_{ref}}) \]

The standard state Gibbs free energy is obtained from the enthalpy and entropy functions:

\[ \mu^o_k(T,P) = h^o_k(T,P) - S^o_k(T,P) T \]

\[ \mu^o_k(T,P) = \mu^{ref}_k(T) + R T \ln( \frac{P}{P_{ref}}) \]

where

\[ \mu^{ref}_k(T) = h^{ref}_k(T) - T S^{ref}_k(T) \]

The standard state internal energy is obtained from the enthalpy function also

\[ u^o_k(T,P) = h^o_k(T) - R T \]

The molar volume of a species is given by the ideal gas law

\[ V^o_k(T,P) = \frac{R T}{P} \]

where R is the molar gas constant. For a complete list of physical constants used within Cantera, see Physical Constants .

Specification of Solution Thermodynamic Properties

The activity of a species defined in the phase is given by the ideal gas law:

\[ a_k = X_k \]

where \( X_k \) is the mole fraction of species k. The chemical potential for species k is equal to

\[ \mu_k(T,P) = \mu^o_k(T, P) + R T \log(X_k) \]

In terms of the reference state, the above can be rewritten

\[ \mu_k(T,P) = \mu^{ref}_k(T, P) + R T \log(\frac{P X_k}{P_{ref}}) \]

The partial molar entropy for species k is given by the following relation,

\[ \tilde{s}_k(T,P) = s^o_k(T,P) - R \log(X_k) = s^{ref}_k(T) - R \log(\frac{P X_k}{P_{ref}}) \]

The partial molar enthalpy for species k is

\[ \tilde{h}_k(T,P) = h^o_k(T,P) = h^{ref}_k(T) \]

The partial molar Internal Energy for species k is

\[ \tilde{u}_k(T,P) = u^o_k(T,P) = u^{ref}_k(T) \]

The partial molar Heat Capacity for species k is

\[ \tilde{Cp}_k(T,P) = Cp^o_k(T,P) = Cp^{ref}_k(T) \]

Application within Kinetics Managers

\( C^a_k\) are defined such that \( a_k = C^a_k / C^s_k, \) where \( C^s_k \) 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. The activity concentration, \( C^a_k \),is given by the following expression.

\[ C^a_k = C^s_k X_k = \frac{P}{R T} X_k \]

The standard concentration for species k is independent of k and equal to

\[ C^s_k = C^s = \frac{P}{R T} \]

For example, a bulk-phase binary gas reaction between species j and k, producing a new gas species l would have the following equation for its rate of progress variable, \( R^1 \), which has units of kmol m-3 s-1.

\[ R^1 = k^1 C_j^a C_k^a = k^1 (C^s a_j) (C^s a_k) \]

where

\[ C_j^a = C^s a_j \quad \mbox{and} \quad C_k^a = C^s a_k \]

\( C_j^a \) is the activity concentration of species j, and \( C_k^a \) is the activity concentration of species k. \( C^s \) is the standard concentration. \( a_j \) is the activity of species j which is equal to the mole fraction of j.

The reverse rate constant can then be obtained from the law of microscopic reversibility and the equilibrium expression for the system.

\[ \frac{a_j a_k}{ a_l} = K_a^{o,1} = \exp(\frac{\mu^o_l - \mu^o_j - \mu^o_k}{R T} ) \]

\( K_a^{o,1} \) is the dimensionless form of the equilibrium constant, associated with the pressure dependent standard states \( \mu^o_l(T,P) \) and their associated activities, \( a_l \), repeated here:

\[ \mu_l(T,P) = \mu^o_l(T, P) + R T \log(a_l) \]

We can switch over to expressing the equilibrium constant in terms of the reference state chemical potentials

\[ K_a^{o,1} = \exp(\frac{\mu^{ref}_l - \mu^{ref}_j - \mu^{ref}_k}{R T} ) * \frac{P_{ref}}{P} \]

The concentration equilibrium constant, \( K_c \), may be obtained by changing over to activity concentrations. When this is done:

\[ \frac{C^a_j C^a_k}{ C^a_l} = C^o K_a^{o,1} = K_c^1 = \exp(\frac{\mu^{ref}_l - \mu^{ref}_j - \mu^{ref}_k}{R T} ) * \frac{P_{ref}}{RT} \]

Kinetics managers will calculate the concentration equilibrium constant, \( K_c \), using the second and third part of the above expression as a definition for the concentration equilibrium constant.

For completeness, the pressure equilibrium constant may be obtained as well

\[ \frac{P_j P_k}{ P_l P_{ref}} = K_p^1 = \exp\left(\frac{\mu^{ref}_l - \mu^{ref}_j - \mu^{ref}_k}{R T} \right) \]

\( K_p \) is the simplest form of the equilibrium constant for ideal gases. However, it isn't necessarily the simplest form of the equilibrium constant for other types of phases; \( K_c \) is used instead because it is completely general.

The reverse rate of progress may be written down as

\[ R^{-1} = k^{-1} C_l^a = k^{-1} (C^o a_l) \]

where we can use the concept of microscopic reversibility to write the reverse rate constant in terms of the forward rate constant and the concentration equilibrium constant, \( K_c \).

\[ k^{-1} = k^1 K^1_c \]

\(k^{-1} \) has units of s-1.

Instantiation of the Class

The constructor for this phase is located in the default ThermoFactory for Cantera. A new IdealGasPhase may be created by the following code snippet:

XML_Node *xc = get_XML_File("silane.xml");
XML_Node * const xs = xc->findNameID("phase", "silane");
ThermoPhase *silane_tp = newPhase(*xs);
IdealGasPhase *silaneGas = dynamic_cast <IdealGasPhase *>(silane_tp);

or by the following constructor:

XML_Node *xc = get_XML_File("silane.xml");
XML_Node * const xs = xc->findNameID("phase", "silane");
IdealGasPhase *silaneGas = new IdealGasPhase(*xs);

XML Example

An example of an XML Element named phase setting up a IdealGasPhase object named silane is given below.

<!--     phase silane      -->
<phase dim="3" id="silane">
  <elementArray datasrc="elements.xml"> Si  H  He </elementArray>
  <speciesArray datasrc="#species_data">
    H2  H  HE  SIH4  SI  SIH  SIH2  SIH3  H3SISIH  SI2H6
    H2SISIH2  SI3H8  SI2  SI3
  </speciesArray>
  <reactionArray datasrc="#reaction_data"/>
  <thermo model="IdealGas"/>
  <kinetics model="GasKinetics"/>
  <transport model="None"/>
</phase>

The model attribute "IdealGas" of the thermo XML element identifies the phase as being of the type handled by the IdealGasPhase object.

Definition at line 288 of file IdealGasPhase.h.

Constructor & Destructor Documentation

◆ IdealGasPhase() [1/3]

IdealGasPhase ( )

Default empty Constructor.

Definition at line 20 of file IdealGasPhase.cpp.

Referenced by IdealGasPhase::duplMyselfAsThermoPhase().

◆ IdealGasPhase() [2/3]

IdealGasPhase	(	const std::string &	inputFile,
		const std::string &	id = `""`
	)

Construct and initialize an IdealGasPhase ThermoPhase object directly from an ASCII input file.

Parameters

inputFile	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 25 of file IdealGasPhase.cpp.

References ThermoPhase::initThermoFile().

◆ IdealGasPhase() [3/3]

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

Construct and initialize an IdealGasPhase ThermoPhase 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 31 of file IdealGasPhase.cpp.

References Cantera::importPhase().

Member Function Documentation

◆ duplMyselfAsThermoPhase()

ThermoPhase * duplMyselfAsThermoPhase ( ) const

virtual

Duplication routine for objects which inherit from ThermoPhase.

This virtual routine can be used to duplicate ThermoPhase objects inherited from ThermoPhase even if the application only has a pointer to ThermoPhase to work with.

These routines are basically wrappers around the derived copy constructor.

Deprecated:: To be removed after Cantera 2.3 for all classes derived from ThermoPhase.

Reimplemented from ThermoPhase.

Definition at line 60 of file IdealGasPhase.cpp.

References IdealGasPhase::IdealGasPhase().

◆ eosType()

virtual int eosType ( ) const

inlinevirtual

Equation of state flag.

Returns the value cIdealGas, defined in mix_defs.h.

Deprecated:: To be removed after Cantera 2.3.

Reimplemented from ThermoPhase.

Definition at line 322 of file IdealGasPhase.h.

References Cantera::cIdealGas, and Cantera::warn_deprecated().

◆ type()

virtual std::string type ( ) const

inlinevirtual

String indicating the thermodynamic model implemented.

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

Reimplemented from ThermoPhase.

Definition at line 327 of file IdealGasPhase.h.

◆ enthalpy_mole()

virtual doublereal enthalpy_mole ( ) const

inlinevirtual

Return the Molar enthalpy. Units: J/kmol.

For an ideal gas mixture,

\[ \hat h(T) = \sum_k X_k \hat h^0_k(T), \]

and is a function only of temperature. The standard-state pure-species enthalpies \( \hat h^0_k(T) \) are computed by the species thermodynamic property manager.

See also: MultiSpeciesThermo

Reimplemented from ThermoPhase.

Definition at line 346 of file IdealGasPhase.h.

References IdealGasPhase::enthalpy_RT_ref(), Phase::mean_X(), and ThermoPhase::RT().

◆ entropy_mole()

doublereal entropy_mole ( ) const

virtual

Molar entropy.

Units: J/kmol/K. For an ideal gas mixture,

\[ \hat s(T, P) = \sum_k X_k \hat s^0_k(T) - \hat R \log (P/P^0). \]

The reference-state pure-species entropies \( \hat s^0_k(T) \) are computed by the species thermodynamic property manager.

See also: MultiSpeciesThermo

Reimplemented from ThermoPhase.

Definition at line 67 of file IdealGasPhase.cpp.

References IdealGasPhase::entropy_R_ref(), Cantera::GasConstant, ThermoPhase::m_spthermo, Phase::mean_X(), IdealGasPhase::pressure(), MultiSpeciesThermo::refPressure(), and Phase::sum_xlogx().

◆ cp_mole()

doublereal cp_mole ( ) const

virtual

Molar heat capacity at constant pressure.

Units: J/kmol/K. For an ideal gas mixture,

\[ \hat c_p(t) = \sum_k \hat c^0_{p,k}(T). \]

The reference-state pure-species heat capacities \( \hat c^0_{p,k}(T) \) are computed by the species thermodynamic property manager.

See also: MultiSpeciesThermo

Reimplemented from ThermoPhase.

Definition at line 72 of file IdealGasPhase.cpp.

References IdealGasPhase::cp_R_ref(), Cantera::GasConstant, and Phase::mean_X().

Referenced by IdealGasPhase::cv_mole().

◆ cv_mole()

doublereal cv_mole ( ) const

virtual

Molar heat capacity at constant volume.

Units: J/kmol/K. For an ideal gas mixture,

\[ \hat c_v = \hat c_p - \hat R. \]

Reimplemented from ThermoPhase.

Definition at line 77 of file IdealGasPhase.cpp.

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

◆ pressure()

virtual doublereal pressure ( ) const

inlinevirtual

Pressure.

Units: Pa. For an ideal gas mixture,

\[ P = n \hat R T. \]

Reimplemented from ThermoPhase.

Definition at line 390 of file IdealGasPhase.h.

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

Referenced by IdealGasPhase::entropy_mole(), IdealGasPhase::getEntropy_R(), IdealGasPhase::getGibbs_RT(), IdealGasPhase::getPartialMolarEntropies(), IdealGasPhase::getPureGibbs(), IdealGasPhase::getStandardChemPotentials(), IdealGasPhase::isothermalCompressibility(), and IdealGasPhase::standardConcentration().

◆ setPressure()

virtual void setPressure ( doublereal p )

inlinevirtual

Set the pressure at constant temperature and composition.

Units: Pa. This method is implemented by setting the mass density to

\[ \rho = \frac{P \overline W}{\hat R T }. \]

Parameters

p	Pressure (Pa)

Reimplemented from ThermoPhase.

Definition at line 404 of file IdealGasPhase.h.

References Phase::meanMolecularWeight(), ThermoPhase::RT(), and Phase::setDensity().

Referenced by StFlow::setGas(), and StFlow::setGasAtMidpoint().

◆ setState_RP()

virtual void setState_RP	(	doublereal	rho,
		doublereal	p
	)

inlinevirtual

Set the density and pressure at constant composition.

Units: kg/m^3, Pa. This method is implemented by setting the density to the input value and setting the temperature to

\[ T = \frac{P \overline W}{\hat R \rho}. \]

Parameters

rho	Density (kg/m^3)
p	Pressure (Pa)

Reimplemented from ThermoPhase.

Definition at line 420 of file IdealGasPhase.h.

References Cantera::GasConstant, Phase::meanMolecularWeight(), Phase::setDensity(), and Phase::setTemperature().

◆ isothermalCompressibility()

virtual doublereal isothermalCompressibility ( ) const

inlinevirtual

Returns the isothermal compressibility. Units: 1/Pa.

The isothermal compressibility is defined as

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

For ideal gases it's equal to the inverse of the pressure

Reimplemented from ThermoPhase.

Definition at line 438 of file IdealGasPhase.h.

References IdealGasPhase::pressure().

◆ thermalExpansionCoeff()

virtual doublereal thermalExpansionCoeff ( ) const

inlinevirtual

Return the volumetric thermal expansion coefficient. Units: 1/K.

The thermal expansion coefficient is defined as

\[ \beta = \frac{1}{v}\left(\frac{\partial v}{\partial T}\right)_P \]

For ideal gases, it's equal to the inverse of the temperature.

Reimplemented from ThermoPhase.

Definition at line 450 of file IdealGasPhase.h.

References Phase::temperature().

◆ getActivityConcentrations()

virtual void getActivityConcentrations ( doublereal * c ) const

inlinevirtual

This method returns the array of generalized concentrations.

For an ideal gas mixture, these are simply the actual concentrations.

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 495 of file IdealGasPhase.h.

◆ standardConcentration()

doublereal standardConcentration ( size_t k = 0 ) const

virtual

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

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

Parameters

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

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

Reimplemented from ThermoPhase.

Definition at line 82 of file IdealGasPhase.cpp.

References IdealGasPhase::pressure(), and ThermoPhase::RT().

◆ getActivityCoefficients()

void getActivityCoefficients ( doublereal * ac ) const

virtual

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

For 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 87 of file IdealGasPhase.cpp.

References Phase::m_kk.

◆ getChemPotentials()

void getChemPotentials ( doublereal * mu ) const

virtual

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

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 106 of file IdealGasPhase.cpp.

References IdealGasPhase::getStandardChemPotentials(), Phase::m_kk, Phase::moleFraction(), ThermoPhase::RT(), and Cantera::SmallNumber.

◆ getPartialMolarEnthalpies()

void getPartialMolarEnthalpies ( doublereal * hbar ) const

virtual

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

Units (J/kmol)

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 115 of file IdealGasPhase.cpp.

References IdealGasPhase::enthalpy_RT_ref(), ThermoPhase::RT(), and Cantera::scale().

◆ getPartialMolarEntropies()

void getPartialMolarEntropies ( doublereal * sbar ) const

virtual

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

Units: J/kmol/K.

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 121 of file IdealGasPhase.cpp.

References IdealGasPhase::entropy_R_ref(), Cantera::GasConstant, Phase::m_kk, ThermoPhase::m_spthermo, Phase::moleFraction(), IdealGasPhase::pressure(), MultiSpeciesThermo::refPressure(), Cantera::scale(), and Cantera::SmallNumber.

◆ getPartialMolarIntEnergies()

void getPartialMolarIntEnergies ( doublereal * ubar ) const

virtual

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

Units: J/kmol.

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 132 of file IdealGasPhase.cpp.

References IdealGasPhase::enthalpy_RT_ref(), Phase::m_kk, and ThermoPhase::RT().

◆ getPartialMolarCp()

void getPartialMolarCp ( doublereal * cpbar ) const

virtual

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

Units: J/kmol/K

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 140 of file IdealGasPhase.cpp.

References IdealGasPhase::cp_R_ref(), Cantera::GasConstant, and Cantera::scale().

◆ getPartialMolarVolumes()

void getPartialMolarVolumes ( doublereal * vbar ) const

virtual

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

Units: m^3/kmol.

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 146 of file IdealGasPhase.cpp.

References Phase::m_kk, and Phase::molarDensity().

◆ getStandardChemPotentials()

void getStandardChemPotentials ( doublereal * mu ) const

virtual

Get the array of chemical potentials at unit activity for the species at their standard states at the current T and P of the solution.

These are the standard state chemical potentials \( \mu^0_k(T,P) \). The values are evaluated at the current temperature and pressure of the solution

Parameters

mu	Output vector of chemical potentials. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 94 of file IdealGasPhase.cpp.

References IdealGasPhase::gibbs_RT_ref(), Phase::m_kk, ThermoPhase::m_spthermo, IdealGasPhase::pressure(), MultiSpeciesThermo::refPressure(), ThermoPhase::RT(), and Cantera::scale().

Referenced by IdealGasPhase::getChemPotentials().

◆ getEnthalpy_RT()

void getEnthalpy_RT ( doublereal * hrt ) const

virtual

Get the nondimensional Enthalpy functions for the species at their standard states at the current T and P of the solution.

Parameters

hrt	Output vector of nondimensional standard state enthalpies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 156 of file IdealGasPhase.cpp.

References IdealGasPhase::enthalpy_RT_ref().

◆ getEntropy_R()

void getEntropy_R ( doublereal * sr ) const

virtual

Get the array of nondimensional Entropy functions for the standard state species at the current T and P of the solution.

Parameters

sr	Output vector of nondimensional standard state entropies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 162 of file IdealGasPhase.cpp.

References IdealGasPhase::entropy_R_ref(), Phase::m_kk, ThermoPhase::m_spthermo, IdealGasPhase::pressure(), and MultiSpeciesThermo::refPressure().

◆ getGibbs_RT()

void getGibbs_RT ( doublereal * grt ) const

virtual

Get the nondimensional Gibbs functions for the species in their standard states at the current T and P of the solution.

Parameters

grt	Output vector of nondimensional standard state Gibbs free energies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 172 of file IdealGasPhase.cpp.

References IdealGasPhase::gibbs_RT_ref(), Phase::m_kk, ThermoPhase::m_spthermo, IdealGasPhase::pressure(), and MultiSpeciesThermo::refPressure().

◆ getPureGibbs()

void getPureGibbs ( doublereal * gpure ) const

virtual

Get the Gibbs functions for the standard state of the species at the current T and P of the solution.

Units are Joules/kmol

Parameters

gpure Output vector of standard state Gibbs free energies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 182 of file IdealGasPhase.cpp.

References IdealGasPhase::gibbs_RT_ref(), Phase::m_kk, ThermoPhase::m_spthermo, IdealGasPhase::pressure(), MultiSpeciesThermo::refPressure(), ThermoPhase::RT(), and Cantera::scale().

◆ getIntEnergy_RT()

void getIntEnergy_RT ( doublereal * urt ) const

virtual

Returns the vector of nondimensional Internal Energies of the standard state species at the current T and P of the solution.

Parameters

urt	output vector of nondimensional standard state internal energies of the species. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 192 of file IdealGasPhase.cpp.

References IdealGasPhase::enthalpy_RT_ref(), and Phase::m_kk.

◆ getCp_R()

void getCp_R ( doublereal * cpr ) const

virtual

Get the nondimensional Heat Capacities at constant pressure for the species standard states at the current T and P of the solution.

Parameters

cpr	Output vector of nondimensional standard state heat capacities. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 200 of file IdealGasPhase.cpp.

References IdealGasPhase::cp_R_ref().

◆ getStandardVolumes()

void getStandardVolumes ( doublereal * vol ) const

virtual

Get the molar volumes of the species standard states at the current T and P of the solution.

units = m^3 / kmol

Parameters

vol	Output vector containing the standard state volumes. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 206 of file IdealGasPhase.cpp.

References Phase::m_kk, and Phase::molarDensity().

◆ getEnthalpy_RT_ref()

void getEnthalpy_RT_ref ( doublereal * hrt ) const

virtual

Returns the vector of nondimensional enthalpies of the reference state at the current temperature of the solution and the reference pressure for the species.

Parameters

hrt	Output vector containing the nondimensional reference state enthalpies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 216 of file IdealGasPhase.cpp.

References IdealGasPhase::enthalpy_RT_ref().

◆ getGibbs_RT_ref()

void getGibbs_RT_ref ( doublereal * grt ) const

virtual

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.

Parameters

grt	Output vector containing the nondimensional reference state Gibbs Free energies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 222 of file IdealGasPhase.cpp.

References IdealGasPhase::gibbs_RT_ref().

◆ getGibbs_ref()

void getGibbs_ref ( doublereal * g ) const

virtual

Returns the vector of the Gibbs function of the reference state at the current temperature of the solution and the reference pressure for the species.

Parameters

g	Output vector containing the reference state Gibbs Free energies. Length: m_kk. Units: J/kmol.

Reimplemented from ThermoPhase.

Definition at line 228 of file IdealGasPhase.cpp.

References IdealGasPhase::gibbs_RT_ref(), ThermoPhase::RT(), and Cantera::scale().

◆ getEntropy_R_ref()

void getEntropy_R_ref ( doublereal * er ) const

virtual

Returns the vector of nondimensional entropies of the reference state at the current temperature of the solution and the reference pressure for each species.

Parameters

er	Output vector containing the nondimensional reference state entropies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 234 of file IdealGasPhase.cpp.

References IdealGasPhase::entropy_R_ref().

◆ getIntEnergy_RT_ref()

void getIntEnergy_RT_ref ( doublereal * urt ) const

virtual

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.

Parameters

urt	Output vector of nondimensional reference state internal energies of the species. Length: m_kk

Reimplemented from ThermoPhase.

Definition at line 240 of file IdealGasPhase.cpp.

References IdealGasPhase::enthalpy_RT_ref(), and Phase::m_kk.

◆ getCp_R_ref()

void getCp_R_ref ( doublereal * cprt ) const

virtual

Returns the vector of nondimensional constant pressure heat capacities of the reference state at the current temperature of the solution and reference pressure for each species.

Parameters

cprt	Output vector of nondimensional reference state heat capacities at constant pressure for the species. Length: m_kk

Reimplemented from ThermoPhase.

Definition at line 248 of file IdealGasPhase.cpp.

References IdealGasPhase::cp_R_ref().

◆ getStandardVolumes_ref()

void getStandardVolumes_ref ( doublereal * vol ) const

virtual

Get the molar volumes of the species reference states at the current T and P_ref of the solution.

units = m^3 / kmol

Parameters

vol	Output vector containing the standard state volumes. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 254 of file IdealGasPhase.cpp.

References Phase::m_kk, IdealGasPhase::m_p0, and ThermoPhase::RT().

◆ enthalpy_RT_ref()

const vector_fp& enthalpy_RT_ref ( ) const

inline

Returns a reference to the dimensionless reference state enthalpy vector.

This function is part of the layer that checks/recalculates the reference state thermo functions.

Definition at line 569 of file IdealGasPhase.h.

References IdealGasPhase::_updateThermo(), and IdealGasPhase::m_h0_RT.

Referenced by IdealGasPhase::enthalpy_mole(), StFlow::eval(), IdealGasPhase::getEnthalpy_RT(), IdealGasPhase::getEnthalpy_RT_ref(), IdealGasPhase::getIntEnergy_RT(), IdealGasPhase::getIntEnergy_RT_ref(), IdealGasPhase::getPartialMolarEnthalpies(), and IdealGasPhase::getPartialMolarIntEnergies().

◆ gibbs_RT_ref()

const vector_fp& gibbs_RT_ref ( ) const

inline

Returns a reference to the dimensionless reference state Gibbs free energy vector.

This function is part of the layer that checks/recalculates the reference state thermo functions.

Definition at line 579 of file IdealGasPhase.h.

References IdealGasPhase::_updateThermo(), and IdealGasPhase::m_g0_RT.

Referenced by IdealGasPhase::getGibbs_ref(), IdealGasPhase::getGibbs_RT(), IdealGasPhase::getGibbs_RT_ref(), IdealGasPhase::getPureGibbs(), IdealGasPhase::getStandardChemPotentials(), and IdealGasPhase::setToEquilState().

◆ entropy_R_ref()

const vector_fp& entropy_R_ref ( ) const

inline

Returns a reference to the dimensionless reference state Entropy vector.

This function is part of the layer that checks/recalculates the reference state thermo functions.

Definition at line 589 of file IdealGasPhase.h.

References IdealGasPhase::_updateThermo(), and IdealGasPhase::m_s0_R.

Referenced by IdealGasPhase::entropy_mole(), IdealGasPhase::getEntropy_R(), IdealGasPhase::getEntropy_R_ref(), and IdealGasPhase::getPartialMolarEntropies().

◆ cp_R_ref()

const vector_fp& cp_R_ref ( ) const

inline

Returns a reference to the dimensionless reference state Heat Capacity vector.

This function is part of the layer that checks/recalculates the reference state thermo functions.

Definition at line 599 of file IdealGasPhase.h.

References IdealGasPhase::_updateThermo(), and IdealGasPhase::m_cp0_R.

Referenced by IdealGasPhase::cp_mole(), StFlow::eval(), IdealGasPhase::getCp_R(), IdealGasPhase::getCp_R_ref(), and IdealGasPhase::getPartialMolarCp().

◆ addSpecies()

bool addSpecies ( shared_ptr< Species > spec )

virtual

The following methods are used in the process of constructing the phase and setting its parameters from a specification in an input file. They are not normally used in application programs. To see how they are used, see importPhase().

Reimplemented from ThermoPhase.

Definition at line 262 of file IdealGasPhase.cpp.

References ThermoPhase::addSpecies(), IdealGasPhase::m_cp0_R, IdealGasPhase::m_g0_RT, IdealGasPhase::m_h0_RT, Phase::m_kk, IdealGasPhase::m_p0, IdealGasPhase::m_pp, IdealGasPhase::m_s0_R, and ThermoPhase::refPressure().

◆ setToEquilState()

void setToEquilState ( const doublereal * lambda_RT )

virtual

This method is used by the ChemEquil equilibrium solver.

It sets the state such that the chemical potentials satisfy

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

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 279 of file IdealGasPhase.cpp.

References IdealGasPhase::gibbs_RT_ref(), Phase::m_kk, IdealGasPhase::m_p0, IdealGasPhase::m_pp, and ThermoPhase::setState_PX().

◆ _updateThermo()

void _updateThermo ( ) const

private

Update the species reference state thermodynamic functions.

This method is called each time a thermodynamic property is requested, to check whether the internal species properties within the object need to be updated. Currently, this updates the species thermo polynomial values for the current value of the temperature. A check is made to see if the temperature has changed since the last evaluation. This object does not contain any persistent data that depends on the concentration, that needs to be updated. The state object modifies its concentration dependent information at the time the setMoleFractions() (or equivalent) call is made.

Definition at line 306 of file IdealGasPhase.cpp.

References ValueCache::getId(), ValueCache::getScalar(), Phase::m_cache, IdealGasPhase::m_cp0_R, IdealGasPhase::m_g0_RT, IdealGasPhase::m_h0_RT, Phase::m_kk, IdealGasPhase::m_s0_R, ThermoPhase::m_spthermo, CachedValue< T >::state1, Phase::temperature(), and MultiSpeciesThermo::update().

Referenced by IdealGasPhase::cp_R_ref(), IdealGasPhase::enthalpy_RT_ref(), IdealGasPhase::entropy_R_ref(), and IdealGasPhase::gibbs_RT_ref().

Member Data Documentation

◆ m_p0

doublereal m_p0

protected

Reference state pressure.

Value of the reference state pressure in Pascals. All species must have the same reference state pressure.

Definition at line 615 of file IdealGasPhase.h.

Referenced by IdealGasPhase::addSpecies(), IdealGasPhase::getStandardVolumes_ref(), and IdealGasPhase::setToEquilState().

◆ m_h0_RT

vector_fp m_h0_RT

mutableprotected

Temporary storage for dimensionless reference state enthalpies.

Definition at line 618 of file IdealGasPhase.h.

Referenced by IdealGasPhase::_updateThermo(), IdealGasPhase::addSpecies(), and IdealGasPhase::enthalpy_RT_ref().

◆ m_cp0_R

vector_fp m_cp0_R

mutableprotected

Temporary storage for dimensionless reference state heat capacities.

Definition at line 621 of file IdealGasPhase.h.

Referenced by IdealGasPhase::_updateThermo(), IdealGasPhase::addSpecies(), and IdealGasPhase::cp_R_ref().

◆ m_g0_RT

vector_fp m_g0_RT

mutableprotected

Temporary storage for dimensionless reference state Gibbs energies.

Definition at line 624 of file IdealGasPhase.h.

Referenced by IdealGasPhase::_updateThermo(), IdealGasPhase::addSpecies(), and IdealGasPhase::gibbs_RT_ref().

◆ m_s0_R

vector_fp m_s0_R

mutableprotected

Temporary storage for dimensionless reference state entropies.

Definition at line 627 of file IdealGasPhase.h.

Referenced by IdealGasPhase::_updateThermo(), IdealGasPhase::addSpecies(), and IdealGasPhase::entropy_R_ref().

◆ m_pp

vector_fp m_pp

mutableprotected

Temporary array containing internally calculated partial pressures.

Definition at line 632 of file IdealGasPhase.h.

Referenced by IdealGasPhase::addSpecies(), and IdealGasPhase::setToEquilState().

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

Public Member Functions

Protected Attributes

Private Member Functions

Additional Inherited Members

Detailed Description

Specification of Species Standard State Properties

Specification of Solution Thermodynamic Properties

Application within Kinetics Managers

Instantiation of the Class

XML Example

Constructor & Destructor Documentation

◆ IdealGasPhase() [1/3]

◆ IdealGasPhase() [2/3]

◆ IdealGasPhase() [3/3]

Member Function Documentation

◆ duplMyselfAsThermoPhase()

◆ eosType()

◆ type()

◆ enthalpy_mole()

◆ entropy_mole()

◆ cp_mole()

◆ cv_mole()

◆ pressure()

◆ setPressure()

◆ setState_RP()

◆ isothermalCompressibility()

◆ thermalExpansionCoeff()

◆ getActivityConcentrations()

◆ standardConcentration()

◆ getActivityCoefficients()

◆ getChemPotentials()

◆ getPartialMolarEnthalpies()

◆ getPartialMolarEntropies()

◆ getPartialMolarIntEnergies()

◆ getPartialMolarCp()

◆ getPartialMolarVolumes()

◆ getStandardChemPotentials()

◆ getEnthalpy_RT()

◆ getEntropy_R()

◆ getGibbs_RT()

◆ getPureGibbs()

◆ getIntEnergy_RT()

◆ getCp_R()

◆ getStandardVolumes()

◆ getEnthalpy_RT_ref()

◆ getGibbs_RT_ref()

◆ getGibbs_ref()

◆ getEntropy_R_ref()

◆ getIntEnergy_RT_ref()

◆ getCp_R_ref()

◆ getStandardVolumes_ref()

◆ enthalpy_RT_ref()

◆ gibbs_RT_ref()

◆ entropy_R_ref()

◆ cp_R_ref()

◆ addSpecies()

◆ setToEquilState()

◆ _updateThermo()

Member Data Documentation

◆ m_p0

◆ m_h0_RT

◆ m_cp0_R

◆ m_g0_RT

◆ m_s0_R

◆ m_pp