StoichSubstance Class Reference

Class StoichSubstance represents a stoichiometric (fixed composition) incompressible substance. More...

#include <StoichSubstance.h>

Inheritance diagram for StoichSubstance:

Detailed Description

Class StoichSubstance represents a stoichiometric (fixed composition) incompressible substance.

This class internally changes the independent degree of freedom from density to pressure. This is necessary because the phase is incompressible. It uses a constant volume approximation.

Specification of Species Standard State Properties

This class inherits from SingleSpeciesTP. It is assumed that the reference state thermodynamics may be obtained by a pointer to a populated species thermodynamic property manager class (see ThermoPhase::m_spthermo). How to relate pressure changes to the reference state thermodynamics is resolved at this level.

For an incompressible, stoichiometric substance, the molar internal energy is independent of pressure. Since the thermodynamic properties are specified by giving the standard-state enthalpy, the term \( P_0 \hat v \) is subtracted from the specified molar enthalpy to compute the molar internal energy. The entropy is assumed to be independent of the pressure.

The enthalpy function is given by the following relation.

\[ h^o_k(T,P) = h^{ref}_k(T) + \tilde v \left( P - P_{ref} \right) \]

For an incompressible, stoichiometric substance, the molar internal energy is independent of pressure. Since the thermodynamic properties are specified by giving the standard-state enthalpy, the term \( P_{ref} \tilde v \) is subtracted from the specified reference molar enthalpy to compute the molar internal energy.

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

The standard state heat capacity and entropy are independent of pressure. The standard state Gibbs free energy is obtained from the enthalpy and entropy functions.

Specification of Solution Thermodynamic Properties

All solution properties are obtained from the standard state species functions, since there is only one species in the phase.

Application within Kinetics Managers

The standard concentration is equal to 1.0. This means that the kinetics operator works on an (activities basis). Since this is a stoichiometric substance, this means that the concentration of this phase drops out of kinetics expressions.

An example of a reaction using this is a sticking coefficient reaction of a substance in an ideal gas phase on a surface with a bulk phase species in this phase. In this case, the rate of progress for this reaction, \( R_s \), may be expressed via the following equation:

\[ R_s = k_s C_{gas} \]

where the units for \( R_s \) are kmol m-2 s-1. \( C_{gas} \) has units of kmol m-3. Therefore, the kinetic rate constant, \( k_s \), has units of m s-1. Nowhere does the concentration of the bulk phase appear in the rate constant expression, since it's a stoichiometric phase and the activity is always equal to 1.0.

Definition at line 88 of file StoichSubstance.h.

Public Member Functions
	StoichSubstance (const string &infile="", const string &id="")
	Construct and initialize a StoichSubstance ThermoPhase object directly from an input file.
string	type () const override
	String indicating the thermodynamic model implemented.
bool	isCompressible () const override
	Return whether phase represents a compressible substance.
void	initThermo () override
	Initialize the ThermoPhase object after all species have been set up.
void	getSpeciesParameters (const string &name, AnyMap &speciesNode) const override
	Get phase-specific parameters of a Species object such that an identical one could be reconstructed and added to this phase.
Mechanical Equation of State
double	pressure () const override
	Report the Pressure. Units: Pa.
void	setPressure (double p) override
	Set the pressure at constant temperature. Units: Pa.
double	isothermalCompressibility () const override
	Returns the isothermal compressibility. Units: 1/Pa.
double	thermalExpansionCoeff () const override
	Return the volumetric thermal expansion coefficient. Units: 1/K.
Activities, Standard States, and Activity Concentrations
This section is largely handled by parent classes, since there is only one species. Therefore, the activity is equal to one.
Units	standardConcentrationUnits () const override
	Returns the units of the "standard concentration" for this phase.
void	getActivityConcentrations (double *c) const override
	This method returns an array of generalized concentrations.
double	standardConcentration (size_t k=0) const override
	Return the standard concentration for the kth species.
double	logStandardConc (size_t k=0) const override
	Natural logarithm of the standard concentration of the kth species.
void	getStandardChemPotentials (double *mu0) const override
	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.
Properties of the Standard State of the Species in the Solution
void	getEnthalpy_RT (double *hrt) const override
	Get the nondimensional Enthalpy functions for the species at their standard states at the current T and P of the solution.
void	getEntropy_R (double *sr) const override
	Get the array of nondimensional Entropy functions for the standard state species at the current T and P of the solution.
void	getGibbs_RT (double *grt) const override
	Get the nondimensional Gibbs functions for the species in their standard states at the current T and P of the solution.
void	getCp_R (double *cpr) const override
	Get the nondimensional Heat Capacities at constant pressure for the species standard states at the current T and P of the solution.
void	getIntEnergy_RT (double *urt) const override
	Returns the vector of nondimensional Internal Energies of the standard state species at the current T and P of the solution.
Thermodynamic Values for the Species Reference States
void	getIntEnergy_RT_ref (double *urt) const override
	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.
Public Member Functions inherited from SingleSpeciesTP
	SingleSpeciesTP ()=default
	Base empty constructor.
string	type () const override
	String indicating the thermodynamic model implemented.
bool	isPure () const override
	Return whether phase represents a pure (single species) substance.
bool	addSpecies (shared_ptr< Species > spec) override
	Add a Species to this Phase.
double	enthalpy_mole () const override
	Molar enthalpy. Units: J/kmol.
double	intEnergy_mole () const override
	Molar internal energy. Units: J/kmol.
double	entropy_mole () const override
	Molar entropy. Units: J/kmol/K.
double	gibbs_mole () const override
	Molar Gibbs function. Units: J/kmol.
double	cp_mole () const override
	Molar heat capacity at constant pressure. Units: J/kmol/K.
double	cv_mole () const override
	Molar heat capacity at constant volume. Units: J/kmol/K.
void	getActivities (double *a) const override
	Get the array of non-dimensional activities at the current solution temperature, pressure, and solution concentration.
void	getActivityCoefficients (double *ac) const override
	Get the array of non-dimensional molar-based activity coefficients at the current solution temperature, pressure, and solution concentration.
void	getChemPotentials (double *mu) const override
	Get the array of chemical potentials.
void	getPartialMolarEnthalpies (double *hbar) const override
	Get the species partial molar enthalpies. Units: J/kmol.
void	getPartialMolarIntEnergies (double *ubar) const override
	Get the species partial molar internal energies. Units: J/kmol.
void	getPartialMolarEntropies (double *sbar) const override
	Get the species partial molar entropy. Units: J/kmol K.
void	getPartialMolarCp (double *cpbar) const override
	Get the species partial molar Heat Capacities. Units: J/ kmol /K.
void	getPartialMolarVolumes (double *vbar) const override
	Get the species partial molar volumes. Units: m^3/kmol.
void	getPureGibbs (double *gpure) const override
	Get the Gibbs functions for the standard state of the species at the current T and P of the solution.
void	getStandardVolumes (double *vbar) const override
	Get the molar volumes of each species in their standard states at the current T and P of the solution.
void	getEnthalpy_RT_ref (double *hrt) const override
	Returns the vector of nondimensional enthalpies of the reference state at the current temperature of the solution and the reference pressure for the species.
void	getGibbs_RT_ref (double *grt) const override
	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.
void	getGibbs_ref (double *g) const override
	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.
void	getEntropy_R_ref (double *er) const override
	Returns the vector of nondimensional entropies of the reference state at the current temperature of the solution and the reference pressure for each species.
void	getCp_R_ref (double *cprt) const override
	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.
void	setMassFractions (const double *const y) override
	Mass fractions are fixed, with Y[0] = 1.0.
void	setMoleFractions (const double *const x) override
	Mole fractions are fixed, with x[0] = 1.0.
void	setState_HP (double h, double p, double tol=1e-9) override
	Set the internally stored specific enthalpy (J/kg) and pressure (Pa) of the phase.
void	setState_UV (double u, double v, double tol=1e-9) override
	Set the specific internal energy (J/kg) and specific volume (m^3/kg).
void	setState_SP (double s, double p, double tol=1e-9) override
	Set the specific entropy (J/kg/K) and pressure (Pa).
void	setState_SV (double s, double v, double tol=1e-9) override
	Set the specific entropy (J/kg/K) and specific volume (m^3/kg).
Public Member Functions inherited from ThermoPhase
	ThermoPhase ()=default
	Constructor.
double	RT () const
	Return the Gas Constant multiplied by the current temperature.
double	equivalenceRatio () const
	Compute the equivalence ratio for the current mixture from available oxygen and required oxygen.
virtual AnyMap	getAuxiliaryData ()
	Return intermediate or model-specific parameters used by particular derived classes.
string	type () const override
	String indicating the thermodynamic model implemented.
virtual bool	isIdeal () const
	Boolean indicating whether phase is ideal.
virtual string	phaseOfMatter () const
	String indicating the mechanical phase of the matter in this Phase.
virtual double	refPressure () const
	Returns the reference pressure in Pa.
virtual double	minTemp (size_t k=npos) const
	Minimum temperature for which the thermodynamic data for the species or phase are valid.
double	Hf298SS (const size_t k) const
	Report the 298 K Heat of Formation of the standard state of one species (J kmol-1)
virtual void	modifyOneHf298SS (const size_t k, const double Hf298New)
	Modify the value of the 298 K Heat of Formation of one species in the phase (J kmol-1)
virtual void	resetHf298 (const size_t k=npos)
	Restore the original heat of formation of one or more species.
virtual double	maxTemp (size_t k=npos) const
	Maximum temperature for which the thermodynamic data for the species are valid.
bool	chargeNeutralityNecessary () const
	Returns the chargeNeutralityNecessity boolean.
virtual double	soundSpeed () const
	Return the speed of sound. Units: m/s.
void	setElectricPotential (double v)
	Set the electric potential of this phase (V).
double	electricPotential () const
	Returns the electric potential of this phase (V).
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.
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.
virtual void	getLnActivityCoefficients (double *lnac) const
	Get the array of non-dimensional molar-based ln activity coefficients at the current solution temperature, pressure, and solution concentration.
void	getElectrochemPotentials (double *mu) const
	Get the species electrochemical potentials.
virtual void	getStandardVolumes_ref (double *vol) const
	Get the molar volumes of the species reference states at the current T and P_ref of the solution.
double	enthalpy_mass () const
	Specific enthalpy. Units: J/kg.
double	intEnergy_mass () const
	Specific internal energy. Units: J/kg.
double	entropy_mass () const
	Specific entropy. Units: J/kg/K.
double	gibbs_mass () const
	Specific Gibbs function. Units: J/kg.
double	cp_mass () const
	Specific heat at constant pressure. Units: J/kg/K.
double	cv_mass () const
	Specific heat at constant volume. Units: J/kg/K.
virtual void	setState_TPX (double t, double p, const double *x)
	Set the temperature (K), pressure (Pa), and mole fractions.
virtual void	setState_TPX (double t, double p, const Composition &x)
	Set the temperature (K), pressure (Pa), and mole fractions.
virtual void	setState_TPX (double t, double p, const string &x)
	Set the temperature (K), pressure (Pa), and mole fractions.
virtual void	setState_TPY (double t, double p, const double *y)
	Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase.
virtual void	setState_TPY (double t, double p, const Composition &y)
	Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase.
virtual void	setState_TPY (double t, double p, const string &y)
	Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase.
virtual void	setState_TP (double t, double p)
	Set the temperature (K) and pressure (Pa)
virtual void	setState_ST (double s, double t, double tol=1e-9)
	Set the specific entropy (J/kg/K) and temperature (K).
virtual void	setState_TV (double t, double v, double tol=1e-9)
	Set the temperature (K) and specific volume (m^3/kg).
virtual void	setState_PV (double p, double v, double tol=1e-9)
	Set the pressure (Pa) and specific volume (m^3/kg).
virtual void	setState_UP (double u, double p, double tol=1e-9)
	Set the specific internal energy (J/kg) and pressure (Pa).
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)
virtual void	setState_TH (double t, double h, double tol=1e-9)
	Set the temperature (K) and the specific enthalpy (J/kg)
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)
virtual void	setState_DP (double rho, double p)
	Set the density (kg/m**3) and pressure (Pa) at constant composition.
virtual void	setState (const AnyMap &state)
	Set the state using an AnyMap containing any combination of properties supported by the thermodynamic model.
void	setMixtureFraction (double mixFrac, const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar)
	Set the mixture composition according to the mixture fraction = kg fuel / (kg oxidizer + kg fuel)
void	setMixtureFraction (double mixFrac, const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar)
	Set the mixture composition according to the mixture fraction = kg fuel / (kg oxidizer + kg fuel)
void	setMixtureFraction (double mixFrac, const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar)
	Set the mixture composition according to the mixture fraction = kg fuel / (kg oxidizer + kg fuel)
double	mixtureFraction (const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar, const string &element="Bilger") const
	Compute the mixture fraction = kg fuel / (kg oxidizer + kg fuel) for the current mixture given fuel and oxidizer compositions.
double	mixtureFraction (const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar, const string &element="Bilger") const
	Compute the mixture fraction = kg fuel / (kg oxidizer + kg fuel) for the current mixture given fuel and oxidizer compositions.
double	mixtureFraction (const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar, const string &element="Bilger") const
	Compute the mixture fraction = kg fuel / (kg oxidizer + kg fuel) for the current mixture given fuel and oxidizer compositions.
void	setEquivalenceRatio (double phi, const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar)
	Set the mixture composition according to the equivalence ratio.
void	setEquivalenceRatio (double phi, const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar)
	Set the mixture composition according to the equivalence ratio.
void	setEquivalenceRatio (double phi, const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar)
	Set the mixture composition according to the equivalence ratio.
double	equivalenceRatio (const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar) const
	Compute the equivalence ratio for the current mixture given the compositions of fuel and oxidizer.
double	equivalenceRatio (const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar) const
	Compute the equivalence ratio for the current mixture given the compositions of fuel and oxidizer.
double	equivalenceRatio (const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar) const
	Compute the equivalence ratio for the current mixture given the compositions of fuel and oxidizer.
double	stoichAirFuelRatio (const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar) const
	Compute the stoichiometric air to fuel ratio (kg oxidizer / kg fuel) given fuel and oxidizer compositions.
double	stoichAirFuelRatio (const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar) const
	Compute the stoichiometric air to fuel ratio (kg oxidizer / kg fuel) given fuel and oxidizer compositions.
double	stoichAirFuelRatio (const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar) const
	Compute the stoichiometric air to fuel ratio (kg oxidizer / kg fuel) given fuel and oxidizer compositions.
void	equilibrate (const string &XY, const 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.
virtual void	setToEquilState (const double *mu_RT)
	This method is used by the ChemEquil equilibrium solver.
virtual bool	compatibleWithMultiPhase () const
	Indicates whether this phase type can be used with class MultiPhase for equilibrium calculations.
virtual double	critTemperature () const
	Critical temperature (K).
virtual double	critPressure () const
	Critical pressure (Pa).
virtual double	critVolume () const
	Critical volume (m3/kmol).
virtual double	critCompressibility () const
	Critical compressibility (unitless).
virtual double	critDensity () const
	Critical density (kg/m3).
virtual double	satTemperature (double p) const
	Return the saturation temperature given the pressure.
virtual double	satPressure (double t)
	Return the saturation pressure given the temperature.
virtual double	vaporFraction () const
	Return the fraction of vapor at the current conditions.
virtual void	setState_Tsat (double t, double x)
	Set the state to a saturated system at a particular temperature.
virtual void	setState_Psat (double p, double x)
	Set the state to a saturated system at a particular pressure.
void	setState_TPQ (double T, double P, double Q)
	Set the temperature, pressure, and vapor fraction (quality).
bool	addSpecies (shared_ptr< Species > spec) override
	Add a Species to this Phase.
void	modifySpecies (size_t k, shared_ptr< Species > spec) override
	Modify the thermodynamic data associated with a species.
virtual MultiSpeciesThermo &	speciesThermo (int k=-1)
	Return a changeable reference to the calculation manager for species reference-state thermodynamic properties.
virtual const MultiSpeciesThermo &	speciesThermo (int k=-1) const
void	initThermoFile (const string &inputFile, const string &id)
	Initialize a ThermoPhase object using an input file.
virtual void	setParameters (const AnyMap &phaseNode, const AnyMap &rootNode=AnyMap())
	Set equation of state parameters from an AnyMap phase description.
AnyMap	parameters (bool withInput=true) const
	Returns the parameters of a ThermoPhase object such that an identical one could be reconstructed using the newThermo(AnyMap&) function.
const AnyMap &	input () const
	Access input data associated with the phase description.
AnyMap &	input ()
void	invalidateCache () override
	Invalidate any cached values which are normally updated only when a change in state is detected.
virtual void	getdlnActCoeffds (const double dTds, const double *const dXds, double *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.
virtual void	getdlnActCoeffdlnX_diag (double *dlnActCoeffdlnX_diag) const
	Get the array of ln mole fraction derivatives of the log activity coefficients - diagonal component only.
virtual void	getdlnActCoeffdlnN_diag (double *dlnActCoeffdlnN_diag) const
	Get the array of log species mole number derivatives of the log activity coefficients.
virtual void	getdlnActCoeffdlnN (const size_t ld, double *const dlnActCoeffdlnN)
	Get the array of derivatives of the log activity coefficients with respect to the log of the species mole numbers.
virtual void	getdlnActCoeffdlnN_numderiv (const size_t ld, double *const dlnActCoeffdlnN)
virtual string	report (bool show_thermo=true, double threshold=-1e-14) const
	returns a summary of the state of the phase as a string
Public Member Functions inherited from Phase
	Phase ()=default
	Default constructor.
	Phase (const Phase &)=delete
Phase &	operator= (const Phase &)=delete
virtual bool	isPure () const
	Return whether phase represents a pure (single species) substance.
virtual bool	hasPhaseTransition () const
	Return whether phase represents a substance with phase transitions.
virtual bool	isCompressible () const
	Return whether phase represents a compressible substance.
virtual map< string, size_t >	nativeState () const
	Return a map of properties defining the native state of a substance.
string	nativeMode () const
	Return string acronym representing the native state of a Phase.
virtual vector< string >	fullStates () const
	Return a vector containing full states defining a phase.
virtual vector< string >	partialStates () const
	Return a vector of settable partial property sets within a phase.
virtual size_t	stateSize () const
	Return size of vector defining internal state of the phase.
void	saveState (vector< double > &state) const
	Save the current internal state of the phase.
virtual void	saveState (size_t lenstate, double *state) const
	Write to array 'state' the current internal state.
void	restoreState (const vector< double > &state)
	Restore a state saved on a previous call to saveState.
virtual void	restoreState (size_t lenstate, const double *state)
	Restore the state of the phase from a previously saved state vector.
double	molecularWeight (size_t k) const
	Molecular weight of species k.
void	getMolecularWeights (double *weights) const
	Copy the vector of molecular weights into array weights.
const vector< double > &	molecularWeights () const
	Return a const reference to the internal vector of molecular weights.
const vector< double > &	inverseMolecularWeights () const
	Return a const reference to the internal vector of molecular weights.
void	getCharges (double *charges) const
	Copy the vector of species charges into array charges.
virtual void	setMolesNoTruncate (const double *const N)
	Set the state of the object with moles in [kmol].
double	elementalMassFraction (const size_t m) const
	Elemental mass fraction of element m.
double	elementalMoleFraction (const size_t m) const
	Elemental mole fraction of element m.
double	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.
double	chargeDensity () const
	Charge density [C/m^3].
size_t	nDim () const
	Returns the number of spatial dimensions (1, 2, or 3)
void	setNDim (size_t ndim)
	Set the number of spatial dimensions (1, 2, or 3).
virtual bool	ready () const
	Returns a bool indicating whether the object is ready for use.
int	stateMFNumber () const
	Return the State Mole Fraction Number.
virtual void	invalidateCache ()
	Invalidate any cached values which are normally updated only when a change in state is detected.
bool	caseSensitiveSpecies () const
	Returns true if case sensitive species names are enforced.
void	setCaseSensitiveSpecies (bool cflag=true)
	Set flag that determines whether case sensitive species are enforced in look-up operations, for example speciesIndex.
vector< double >	getCompositionFromMap (const Composition &comp) const
	Converts a Composition to a vector with entries for each species Species that are not specified are set to zero in the vector.
void	massFractionsToMoleFractions (const double *Y, double *X) const
	Converts a mixture composition from mole fractions to mass fractions.
void	moleFractionsToMassFractions (const double *X, double *Y) const
	Converts a mixture composition from mass fractions to mole fractions.
string	name () const
	Return the name of the phase.
void	setName (const string &nm)
	Sets the string name for the phase.
string	elementName (size_t m) const
	Name of the element with index m.
size_t	elementIndex (const string &name) const
	Return the index of element named 'name'.
const vector< string > &	elementNames () const
	Return a read-only reference to the vector of element names.
double	atomicWeight (size_t m) const
	Atomic weight of element m.
double	entropyElement298 (size_t m) const
	Entropy of the element in its standard state at 298 K and 1 bar.
int	atomicNumber (size_t m) const
	Atomic number of element m.
int	elementType (size_t m) const
	Return the element constraint type Possible types include:
int	changeElementType (int m, int elem_type)
	Change the element type of the mth constraint Reassigns an element type.
const vector< double > &	atomicWeights () const
	Return a read-only reference to the vector of atomic weights.
size_t	nElements () const
	Number of elements.
void	checkElementIndex (size_t m) const
	Check that the specified element index is in range.
void	checkElementArraySize (size_t mm) const
	Check that an array size is at least nElements().
double	nAtoms (size_t k, size_t m) const
	Number of atoms of element m in species k.
size_t	speciesIndex (const string &name) const
	Returns the index of a species named 'name' within the Phase object.
string	speciesName (size_t k) const
	Name of the species with index k.
const vector< string > &	speciesNames () const
	Return a const reference to the vector of species names.
size_t	nSpecies () const
	Returns the number of species in the phase.
void	checkSpeciesIndex (size_t k) const
	Check that the specified species index is in range.
void	checkSpeciesArraySize (size_t kk) const
	Check that an array size is at least nSpecies().
void	setMoleFractionsByName (const Composition &xMap)
	Set the species mole fractions by name.
void	setMoleFractionsByName (const string &x)
	Set the mole fractions of a group of species by name.
void	setMassFractionsByName (const Composition &yMap)
	Set the species mass fractions by name.
void	setMassFractionsByName (const string &x)
	Set the species mass fractions by name.
void	setState_TD (double t, double rho)
	Set the internally stored temperature (K) and density (kg/m^3)
Composition	getMoleFractionsByName (double threshold=0.0) const
	Get the mole fractions by name.
double	moleFraction (size_t k) const
	Return the mole fraction of a single species.
double	moleFraction (const string &name) const
	Return the mole fraction of a single species.
Composition	getMassFractionsByName (double threshold=0.0) const
	Get the mass fractions by name.
double	massFraction (size_t k) const
	Return the mass fraction of a single species.
double	massFraction (const string &name) const
	Return the mass fraction of a single species.
void	getMoleFractions (double *const x) const
	Get the species mole fraction vector.
virtual void	setMoleFractions_NoNorm (const double *const x)
	Set the mole fractions to the specified values without normalizing.
void	getMassFractions (double *const y) const
	Get the species mass fractions.
const double *	massFractions () const
	Return a const pointer to the mass fraction array.
virtual void	setMassFractions_NoNorm (const double *const y)
	Set the mass fractions to the specified values without normalizing.
virtual void	getConcentrations (double *const c) const
	Get the species concentrations (kmol/m^3).
virtual double	concentration (const size_t k) const
	Concentration of species k.
virtual void	setConcentrations (const double *const conc)
	Set the concentrations to the specified values within the phase.
virtual void	setConcentrationsNoNorm (const double *const conc)
	Set the concentrations without ignoring negative concentrations.
double	temperature () const
	Temperature (K).
virtual double	electronTemperature () const
	Electron Temperature (K)
virtual double	density () const
	Density (kg/m^3).
virtual double	molarDensity () const
	Molar density (kmol/m^3).
virtual double	molarVolume () const
	Molar volume (m^3/kmol).
virtual void	setDensity (const double density_)
	Set the internally stored density (kg/m^3) of the phase.
virtual void	setTemperature (double temp)
	Set the internally stored temperature of the phase (K).
virtual void	setElectronTemperature (double etemp)
	Set the internally stored electron temperature of the phase (K).
double	mean_X (const double *const Q) const
	Evaluate the mole-fraction-weighted mean of an array Q.
double	mean_X (const vector< double > &Q) const
	Evaluate the mole-fraction-weighted mean of an array Q.
double	meanMolecularWeight () const
	The mean molecular weight. Units: (kg/kmol)
double	sum_xlogx () const
	Evaluate \( \sum_k X_k \ln X_k \).
size_t	addElement (const string &symbol, double weight=-12345.0, int atomicNumber=0, double entropy298=ENTROPY298_UNKNOWN, int elem_type=CT_ELEM_TYPE_ABSPOS)
	Add an element.
void	addSpeciesAlias (const string &name, const string &alias)
	Add a species alias (that is, a user-defined alternative species name).
void	addSpeciesLock ()
	Lock species list to prevent addition of new species.
void	removeSpeciesLock ()
	Decrement species lock counter.
virtual vector< string >	findIsomers (const Composition &compMap) const
	Return a vector with isomers names matching a given composition map.
virtual vector< string >	findIsomers (const string &comp) const
	Return a vector with isomers names matching a given composition string.
shared_ptr< Species >	species (const string &name) const
	Return the Species object for the named species.
shared_ptr< Species >	species (size_t k) const
	Return the Species object for species whose index is k.
void	ignoreUndefinedElements ()
	Set behavior when adding a species containing undefined elements to just skip the species.
void	addUndefinedElements ()
	Set behavior when adding a species containing undefined elements to add those elements to the phase.
void	throwUndefinedElements ()
	Set the behavior when adding a species containing undefined elements to throw an exception.

Additional Inherited Members
Protected Member Functions inherited from SingleSpeciesTP
void	_updateThermo () const
	This internal routine calculates new species Cp0, H0, and S0 whenever the temperature has changed.
Protected Member Functions inherited from ThermoPhase
virtual void	getParameters (AnyMap &phaseNode) const
	Store the parameters of a ThermoPhase object such that an identical one could be reconstructed using the newThermo(AnyMap&) function.
Protected Member Functions inherited from Phase
void	assertCompressible (const string &setter) const
	Ensure that phase is compressible.
void	assignDensity (const double density_)
	Set the internally stored constant density (kg/m^3) of the phase.
void	setMolecularWeight (const int k, const double mw)
	Set the molecular weight of a single species to a given value.
virtual void	compositionChanged ()
	Apply changes to the state which are needed after the composition changes.
Protected Attributes inherited from SingleSpeciesTP
double	m_press = OneAtm
	The current pressure of the solution (Pa). It gets initialized to 1 atm.
double	m_p0 = OneAtm
double	m_h0_RT
	Dimensionless enthalpy at the (mtlast, m_p0)
double	m_cp0_R
	Dimensionless heat capacity at the (mtlast, m_p0)
double	m_s0_R
	Dimensionless entropy at the (mtlast, m_p0)
Protected Attributes inherited from ThermoPhase
MultiSpeciesThermo	m_spthermo
	Pointer to the calculation manager for species reference-state thermodynamic properties.
AnyMap	m_input
	Data supplied via setParameters.
double	m_phi = 0.0
	Stored value of the electric potential for this phase. Units are Volts.
bool	m_chargeNeutralityNecessary = false
	Boolean indicating whether a charge neutrality condition is a necessity.
int	m_ssConvention = cSS_CONVENTION_TEMPERATURE
	Contains the standard state convention.
double	m_tlast = 0.0
	last value of the temperature processed by reference state
Protected Attributes inherited from Phase
ValueCache	m_cache
	Cached for saved calculations within each ThermoPhase.
size_t	m_kk = 0
	Number of species in the phase.
size_t	m_ndim = 3
	Dimensionality of the phase.
vector< double >	m_speciesComp
	Atomic composition of the species.
vector< double >	m_speciesCharge
	Vector of species charges. length m_kk.
map< string, shared_ptr< Species > >	m_species
	Map of Species objects.
size_t	m_nSpeciesLocks = 0
	Reference counter preventing species addition.
UndefElement::behavior	m_undefinedElementBehavior = UndefElement::add
	Flag determining behavior when adding species with an undefined element.
bool	m_caseSensitiveSpecies = false
	Flag determining whether case sensitive species names are enforced.

Constructor & Destructor Documentation

StoichSubstance()

StoichSubstance ( const string &  infile = "", const string &  id = ""  )

explicit

Construct and initialize a StoichSubstance ThermoPhase object directly from an input file.

Parameters

infile	name of the input file. If blank, an empty phase will be created.
id	name of the phase id in the file. If this is blank, the first phase in the file is used.

Definition at line 20 of file StoichSubstance.cpp.

Member Function Documentation

type()

string type ( ) const

inlineoverridevirtual

String indicating the thermodynamic model implemented.

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

Since

Starting in Cantera 3.0, the name returned by this method corresponds to the canonical name used in the YAML input format.

Reimplemented from SingleSpeciesTP.

Definition at line 101 of file StoichSubstance.h.

isCompressible()

bool isCompressible ( ) const

inlineoverridevirtual

Return whether phase represents a compressible substance.

Reimplemented from Phase.

Definition at line 105 of file StoichSubstance.h.

pressure()

double pressure ( ) const

overridevirtual

Report the Pressure. Units: Pa.

For an incompressible substance, the density is independent of pressure. This method simply returns the stored pressure value.

Reimplemented from Phase.

Definition at line 27 of file StoichSubstance.cpp.

setPressure()

void setPressure ( double  p )

overridevirtual

Set the pressure at constant temperature. Units: Pa.

For an incompressible substance, the density is independent of pressure. Therefore, this method only stores the specified pressure value. It does not modify the density.

Parameters

p	Pressure (units - Pa)

Reimplemented from Phase.

Definition at line 32 of file StoichSubstance.cpp.

isothermalCompressibility()

double isothermalCompressibility ( ) const

overridevirtual

Returns the isothermal compressibility. Units: 1/Pa.

The isothermal compressibility is defined as

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

or

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

Reimplemented from ThermoPhase.

Definition at line 37 of file StoichSubstance.cpp.

thermalExpansionCoeff()

double thermalExpansionCoeff ( ) const

overridevirtual

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

The thermal expansion coefficient is defined as

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

Reimplemented from ThermoPhase.

Definition at line 42 of file StoichSubstance.cpp.

standardConcentrationUnits()

Units standardConcentrationUnits ( ) const

overridevirtual

Returns the units of the "standard concentration" for this phase.

These are the units of the values returned by the functions getActivityConcentrations() and standardConcentration(), which can vary between different ThermoPhase-derived classes, or change within a single class depending on input options. See the documentation for standardConcentration() for the derived class for specific details.

Reimplemented from ThermoPhase.

Definition at line 49 of file StoichSubstance.cpp.

getActivityConcentrations()

void getActivityConcentrations ( double *  c ) const

overridevirtual

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.

For a stoichiometric substance, there is only one species, and the generalized concentration is 1.0.

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 54 of file StoichSubstance.cpp.

standardConcentration()

double standardConcentration ( size_t  k = 0 ) const

overridevirtual

Return the standard concentration for the kth species.

The standard concentration \( C^0_k \) used to normalize the activity (that is, generalized) concentration. This phase assumes that the kinetics operator works on an dimensionless basis. Thus, the standard concentration is equal to 1.0.

Parameters

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

Returns

Returns The standard Concentration as 1.0

Reimplemented from ThermoPhase.

Definition at line 59 of file StoichSubstance.cpp.

logStandardConc()

double logStandardConc ( size_t  k = 0 ) const

overridevirtual

Natural logarithm of the standard concentration of the kth species.

Parameters

k	index of the species (defaults to zero)

Reimplemented from ThermoPhase.

Definition at line 64 of file StoichSubstance.cpp.

getStandardChemPotentials()

void getStandardChemPotentials ( double *  mu0 ) const

overridevirtual

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.

For a stoichiometric substance, there is no activity term in the chemical potential expression, and therefore the standard chemical potential and the chemical potential are both equal to the molar Gibbs function.

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

mu0	Output vector of chemical potentials. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 71 of file StoichSubstance.cpp.

getEnthalpy_RT()

void getEnthalpy_RT ( double *  hrt ) const

overridevirtual

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 77 of file StoichSubstance.cpp.

getEntropy_R()

void getEntropy_R ( double *  sr ) const

overridevirtual

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 84 of file StoichSubstance.cpp.

getGibbs_RT()

void getGibbs_RT ( double *  grt ) const

overridevirtual

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 89 of file StoichSubstance.cpp.

getCp_R()

void getCp_R ( double *  cpr ) const

overridevirtual

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 95 of file StoichSubstance.cpp.

getIntEnergy_RT()

void getIntEnergy_RT ( double *  urt ) const

overridevirtual

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

For an incompressible, stoichiometric substance, the molar internal energy is independent of pressure. Since the thermodynamic properties are specified by giving the standard-state enthalpy, the term \( P_{ref} \hat v \) is subtracted from the specified reference molar enthalpy to compute the standard state molar internal energy.

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 101 of file StoichSubstance.cpp.

getIntEnergy_RT_ref()

void getIntEnergy_RT_ref ( double *  urt ) const

overridevirtual

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 109 of file StoichSubstance.cpp.

initThermo()

void initThermo ( )

overridevirtual

Initialize the ThermoPhase object after all species have been set up.

This method is provided to allow subclasses to perform any initialization required after all species have been added. For example, it might be used to resize internal work arrays that must have an entry for each species. The base class implementation does nothing, and subclasses that do not require initialization do not need to overload this method. Derived classes which do override this function should call their parent class's implementation of this function as their last action.

When importing from an AnyMap phase description (or from a YAML file), setupPhase() adds all the species, stores the input data in m_input, and then calls this method to set model parameters from the data stored in m_input.

Reimplemented from ThermoPhase.

Definition at line 117 of file StoichSubstance.cpp.

getSpeciesParameters()

void getSpeciesParameters ( const string &  name, AnyMap &  speciesNode  ) const

overridevirtual

Get phase-specific parameters of a Species object such that an identical one could be reconstructed and added to this phase.

Parameters

name	Name of the species
speciesNode	Mapping to be populated with parameters

Reimplemented from ThermoPhase.

Definition at line 153 of file StoichSubstance.cpp.

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

• StoichSubstance.h
• StoichSubstance.cpp