A simple thermodynamic model for a bulk phase, assuming a lattice of solid atoms. More...

#include <LatticePhase.h>

Inheritance diagram for LatticePhase:

Detailed Description

A simple thermodynamic model for a bulk phase, assuming a lattice of solid atoms.

The bulk consists of a matrix of equivalent sites whose molar density does not vary with temperature or pressure. The thermodynamics obeys the ideal solution laws. The phase and the pure species phases which comprise the standard states of the species are assumed to have zero volume expansivity and zero isothermal compressibility.

The density of matrix sites is given by the variable \( C_o \), which has SI units of kmol m-3.

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 (see ThermoPhase::m_spthermo). However, how to relate pressure changes to the reference state thermodynamics is within this class.

Pressure is defined as an independent variable in this phase. However, it has no effect on any quantities, as the molar concentration is a constant.

The standard state enthalpy function is given by the following relation, which has a weak dependence on the system pressure, \( P \).

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

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

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

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

The standard state molar volume is independent of temperature, pressure, and species identity:

\[ V^o_k(T,P) = \frac{1.0}{C_o} \]

Specification of Solution Thermodynamic Properties

The activity of species \( k \) defined in the phase, \( a_k \), is given by the ideal solution law:

\[ a_k = X_k , \]

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

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

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

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

The partial molar enthalpy for species k is

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

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

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

The partial molar volume is independent of temperature, pressure, and species identity:

\[ \tilde{V}_k(T,P) = V^o_k(T,P) = \frac{1.0}{C_o} \]

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.

Pressure is defined as an independent variable in this phase. However, it only has a weak dependence on the enthalpy, and doesn't effect the molar concentration.

Application within Kinetics Managers

\( C^a_k \) are defined such that \( C^a_k = a_k = X_k \). \( C^s_k \), the standard concentration, is defined to be equal to one. \( a_k \) 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.

\[ C^a_k = C^s_k X_k = X_k \]

The standard concentration for species k is identically one

\[ C^s_k = C^s = 1.0 \]

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

\[ R^1 = k^1 C_j^a C_k^a = k^1 X_j X_k \]

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

\[ \frac{X_j X_k}{ X_l} = K_a^{o,1} = \exp(\frac{\mu^o_l - \mu^o_j - \mu^o_k}{R T} ) \]

\( K_a^{o,1} \) 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:

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

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

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

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.

Definition at line 183 of file LatticePhase.h.

Public Member Functions
	LatticePhase (const string &inputFile="", const string &id="")
	Full constructor for a lattice phase.

string	type () const override
	String indicating the thermodynamic model implemented.

bool	isCompressible () const override
	Return whether phase represents a compressible substance.

map< string, size_t >	nativeState () const override
	Return a map of properties defining the native state of a substance.

Molar Thermodynamic Properties of the Solution
double	enthalpy_mole () const override
	Return the Molar Enthalpy. Units: J/kmol.

double	entropy_mole () const override
	Molar entropy of the solution. Units: J/kmol/K.

double	cp_mole () const override
	Molar heat capacity at constant pressure of the solution.

double	cv_mole () const override
	Molar heat capacity at constant volume of the solution.

Mechanical Equation of State Properties
In this equation of state implementation, the density is a function only of the mole fractions. Therefore, it can't be an independent variable. Instead, the pressure is used as the independent variable. Functions which try to set the thermodynamic state by calling setDensity() may cause an exception to be thrown.
double	pressure () const override
	Pressure. Units: Pa.

void	setPressure (double p) override
	Set the internally stored pressure (Pa) at constant temperature and composition.

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

Activities, Standard States, and Activity Concentrations
The activity \( a_k \) of a species in solution is related to the chemical potential by \[ \mu_k = \mu_k^0(T) + \hat R T \ln a_k. \] The quantity \( \mu_k^0(T,P) \) is the chemical potential at unit activity, which depends only on temperature and the pressure. Activity is assumed to be molality-based here.
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	getActivityCoefficients (double *ac) const override
	Get the array of non-dimensional activity coefficients at the current solution temperature, pressure, and solution concentration.

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

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

void	getPartialMolarEntropies (double *sbar) const override
	Returns an array of partial molar entropies of the species in the solution.

void	getPartialMolarCp (double *cpbar) const override
	Returns an array of partial molar Heat Capacities at constant pressure of the species in the solution.

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

void	getStandardChemPotentials (double *mu) 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.

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.

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

void	getGibbs_RT (double *grt) const override
	Get the nondimensional Gibbs functions for the species 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	getStandardVolumes (double *vol) const override
	Get the molar volumes of the species standard states at the current T and P of the solution.

Thermodynamic Values for the Species Reference States
const vector< double > &	enthalpy_RT_ref () const

const vector< double > &	gibbs_RT_ref () const
	Returns a reference to the dimensionless reference state Gibbs free energy vector.

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.

const vector< double > &	entropy_R_ref () const
	Returns a reference to the dimensionless reference state Entropy vector.

const vector< double > &	cp_R_ref () const
	Returns a reference to the dimensionless reference state Heat Capacity vector.

Utilities for Initialization of the Object
bool	addSpecies (shared_ptr< Species > spec) override
	Add a Species to this Phase.

void	setSiteDensity (double sitedens)
	Set the density of lattice sites [kmol/m^3].

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

void	getParameters (AnyMap &phaseNode) const override
	Store the parameters of a ThermoPhase object such that an identical one could be reconstructed using the newThermo(AnyMap&) function.

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.

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.

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

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

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

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

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	getActivities (double *a) const
	Get the array of non-dimensional activities at the current solution temperature, pressure, and solution concentration.

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.

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

void	getElectrochemPotentials (double *mu) const
	Get the species electrochemical potentials.

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

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

virtual void	getEnthalpy_RT_ref (double *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.

virtual void	getEntropy_R_ref (double *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.

virtual void	getIntEnergy_RT_ref (double *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.

virtual void	getCp_R_ref (double *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.

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_PX (double p, double *x)
	Set the pressure (Pa) and mole fractions.

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

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.

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).

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

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).

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)

void	setState_RP (double rho, double p)
	Set the density (kg/m**3) and pressure (Pa) at constant composition.

virtual void	setState_DP (double rho, double p)
	Set the density (kg/m**3) and pressure (Pa) at constant composition.

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

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

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

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

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

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

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

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

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 (vector< double > &weights) const
	Copy the vector of molecular weights into vector weights.

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.

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

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`.

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

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.

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_TRX (double t, double dens, const double *x)
	Set the internally stored temperature (K), density, and mole fractions.

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

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

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

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

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

void	setState_TD (double t, double rho)
	Set the internally stored temperature (K) and density (kg/m^3)

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

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

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

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

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 (const double *const x)
	Set the mole fractions to the specified values.

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 (const double *const y)
	Set the mass fractions to the specified values and normalize them.

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	setMolarDensity (const double molarDensity)
	Set the internally stored molar density (kmol/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).

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.

Protected Member Functions
void	compositionChanged () override
	Apply changes to the state which are needed after the composition changes.

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.

virtual void	getCsvReportData (vector< string > &names, vector< vector< double > > &data) const
	Fills `names` and `data` with the column names and species thermo properties to be included in the output of the reportCSV method.

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
double	m_Pref = OneAtm
	Reference state pressure.

double	m_Pcurrent = OneAtm
	The current pressure.

vector< double >	m_h0_RT
	Reference state enthalpies / RT.

vector< double >	m_cp0_R
	Temporary storage for the reference state heat capacities.

vector< double >	m_g0_RT
	Temporary storage for the reference state Gibbs energies.

vector< double >	m_s0_R
	Temporary storage for the reference state entropies at the current temperature.

vector< double >	m_speciesMolarVolume
	Vector of molar volumes for each species in the solution.

double	m_site_density = 0.0
	Site Density of the lattice solid.

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

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.

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

Constructor & Destructor Documentation

◆ LatticePhase()

LatticePhase	(	const string &	inputFile = `""`,
		const string &	id = `""`
	)

explicit

Full constructor for a lattice phase.

Parameters

inputFile	String name of the input file. If blank, an empty phase will be created.
id	string id of the phase name

Definition at line 21 of file LatticePhase.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 Phase.

Definition at line 194 of file LatticePhase.h.

◆ isCompressible()

bool isCompressible ( ) const

inlineoverridevirtual

Return whether phase represents a compressible substance.

Reimplemented from Phase.

Definition at line 198 of file LatticePhase.h.

◆ nativeState()

map< string, size_t > nativeState ( ) const

inlineoverridevirtual

Return a map of properties defining the native state of a substance.

By default, entries include "T", "D", "Y" for a compressible substance and "T", "P", "Y" for an incompressible substance, with offsets 0, 1 and 2, respectively. Mass fractions "Y" are omitted for pure species. In all cases, offsets into the state vector are used by saveState() and restoreState().

Reimplemented from Phase.

Definition at line 202 of file LatticePhase.h.

◆ enthalpy_mole()

double enthalpy_mole ( ) const

overridevirtual

Return the Molar Enthalpy. Units: J/kmol.

For an ideal solution,

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

The standard-state pure-species Enthalpies \( \hat h^0_k(T,P) \) are computed first by the species reference state thermodynamic property manager and then a small pressure dependent term is added in.

See also: MultiSpeciesThermo

Reimplemented from ThermoPhase.

Definition at line 26 of file LatticePhase.cpp.

◆ entropy_mole()

double entropy_mole ( ) const

overridevirtual

Molar entropy of the solution. Units: J/kmol/K.

For an ideal, constant partial molar volume solution mixture with pure species phases which exhibit zero volume expansivity:

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

The reference-state pure-species entropies \( \hat s^0_k(T,p_{ref}) \) are computed by the species thermodynamic property manager. The pure species entropies are independent of pressure since the volume expansivities are equal to zero.

Units: J/kmol/K.

See also: MultiSpeciesThermo

Reimplemented from ThermoPhase.

Definition at line 32 of file LatticePhase.cpp.

◆ cp_mole()

double cp_mole ( ) const

overridevirtual

Molar heat capacity at constant pressure of the solution.

Units: J/kmol/K.

For an ideal, constant partial molar volume solution mixture with pure species phases which exhibit zero volume expansivity:

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

The heat capacity is independent of pressure. 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 37 of file LatticePhase.cpp.

◆ cv_mole()

double cv_mole ( ) const

overridevirtual

Molar heat capacity at constant volume of the solution.

Units: J/kmol/K.

For an ideal, constant partial molar volume solution mixture with pure species phases which exhibit zero volume expansivity:

\[ \hat c_v(T,P) = \hat c_p(T,P) \]

The two heat capacities are equal.

Reimplemented from ThermoPhase.

Definition at line 42 of file LatticePhase.cpp.

◆ pressure()

double pressure ( ) const

inlineoverridevirtual

Pressure. Units: Pa.

For this incompressible system, we return the internally stored independent value of the pressure.

Reimplemented from Phase.

Definition at line 287 of file LatticePhase.h.

◆ setPressure()

void setPressure ( double p )

overridevirtual

Set the internally stored pressure (Pa) at constant temperature and composition.

This method sets the pressure within the object. The mass density is not a function of pressure.

Parameters

p	Input Pressure (Pa)

Reimplemented from Phase.

Definition at line 53 of file LatticePhase.cpp.

◆ calcDensity()

double calcDensity ( )

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

The formula for this is

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

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

Note, the basis behind this formula is that in an ideal solution the partial molar volumes are equal to the pure species molar volumes. We have additionally specified in this class that the pure species molar volumes are independent of temperature and pressure.

Definition at line 47 of file LatticePhase.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 65 of file LatticePhase.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. Note that they may or may not have units of concentration — they might be partial pressures, mole fractions, or surface coverages, for example.

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 70 of file LatticePhase.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 for use

For the time being, we will use the concentration of pure solvent for the the standard concentration of all species. This has the effect of making mass-action reaction rates based on the molality of species proportional to the molality of the species.

Parameters

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

Returns: the standard Concentration in units of m^3/kmol.

Reimplemented from ThermoPhase.

Definition at line 82 of file LatticePhase.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 87 of file LatticePhase.cpp.

◆ getActivityCoefficients()

void getActivityCoefficients ( double * ac ) const

overridevirtual

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

For this phase, the activity coefficients are all equal to one.

Parameters

ac	Output vector of activity coefficients. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 75 of file LatticePhase.cpp.

◆ getChemPotentials()

void getChemPotentials ( double * mu ) const

overridevirtual

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

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 92 of file LatticePhase.cpp.

◆ getPartialMolarEnthalpies()

void getPartialMolarEnthalpies ( double * hbar ) const

overridevirtual

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

Units (J/kmol). For this phase, the partial molar enthalpies are equal to the pure species enthalpies

\[ \bar h_k(T,P) = \hat h^{ref}_k(T) + (P - P_{ref}) \hat V^0_k \]

The reference-state pure-species enthalpies, \( \hat h^{ref}_k(T) \), at the reference pressure, \( P_{ref} \), are computed by the species thermodynamic property manager. They are polynomial functions of temperature.

See also: MultiSpeciesThermo

Parameters

hbar	Output vector containing partial molar enthalpies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 103 of file LatticePhase.cpp.

◆ getPartialMolarEntropies()

void getPartialMolarEntropies ( double * sbar ) const

overridevirtual

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

Units: J/kmol/K. For this phase, the partial molar entropies are equal to the pure species entropies plus the ideal solution contribution.

\[ \bar s_k(T,P) = \hat s^0_k(T) - R \ln(X_k) \]

The reference-state pure-species entropies, \( \hat s^{ref}_k(T) \), at the reference pressure, \( P_{ref} \), are computed by the species thermodynamic property manager. They are polynomial functions of temperature.

See also: MultiSpeciesThermo

Parameters

sbar	Output vector containing partial molar entropies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 109 of file LatticePhase.cpp.

◆ getPartialMolarCp()

void getPartialMolarCp ( double * cpbar ) const

overridevirtual

Returns an array of partial molar Heat Capacities at constant pressure of the species in the solution.

Units: J/kmol/K. For this phase, the partial molar heat capacities are equal to the standard state heat capacities.

Parameters

cpbar Output vector of partial heat capacities. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 118 of file LatticePhase.cpp.

◆ getPartialMolarVolumes()

void getPartialMolarVolumes ( double * vbar ) const

overridevirtual

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 126 of file LatticePhase.cpp.

◆ getStandardChemPotentials()

void getStandardChemPotentials ( double * mu ) 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.

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 131 of file LatticePhase.cpp.

◆ getPureGibbs()

void getPureGibbs ( double * gpure ) const

overridevirtual

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 137 of file LatticePhase.cpp.

◆ getEnthalpy_RT()

void getEnthalpy_RT ( double * hrt ) const

overridevirtual

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

A small pressure dependent term is added onto the reference state enthalpy to get the pressure dependence of this term.

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

The reference state thermodynamics is 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.

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 146 of file LatticePhase.cpp.

◆ getEntropy_R()

void getEntropy_R ( double * sr ) const

overridevirtual

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

The entropy of the standard state is defined as independent of pressure here.

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

The reference state thermodynamics is 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.

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 155 of file LatticePhase.cpp.

◆ getGibbs_RT()

void getGibbs_RT ( double * grt ) const

overridevirtual

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

The standard Gibbs free energies are obtained from the enthalpy and entropy formulation.

\[ g^o_k(T,P) = h^{o}_k(T,P) - T s^{o}_k(T,P) \]

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 161 of file LatticePhase.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.

The heat capacity of the standard state is independent of pressure

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

The reference state thermodynamics is 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.

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 178 of file LatticePhase.cpp.

◆ getStandardVolumes()

void getStandardVolumes ( double * vol ) const

overridevirtual

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 184 of file LatticePhase.cpp.

◆ enthalpy_RT_ref()

const vector< double > & enthalpy_RT_ref ( ) const

Definition at line 189 of file LatticePhase.cpp.

◆ gibbs_RT_ref()

const vector< double > & gibbs_RT_ref ( ) const

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 195 of file LatticePhase.cpp.

◆ getGibbs_RT_ref()

void getGibbs_RT_ref ( double * grt ) const

overridevirtual

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 201 of file LatticePhase.cpp.

◆ getGibbs_ref()

void getGibbs_ref ( double * g ) const

overridevirtual

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 170 of file LatticePhase.cpp.

◆ entropy_R_ref()

const vector< double > & entropy_R_ref ( ) const

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 209 of file LatticePhase.cpp.

◆ cp_R_ref()

const vector< double > & cp_R_ref ( ) const

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 215 of file LatticePhase.cpp.

◆ addSpecies()

bool addSpecies ( shared_ptr< Species > spec )

overridevirtual

Add a Species to this Phase.

Returns true if the species was successfully added, or false if the species was ignored.

Derived classes which need to size arrays according to the number of species should overload this method. The derived class implementation should call the base class method, and, if this returns true (indicating that the species has been added), adjust their array sizes accordingly.

See also: ignoreUndefinedElements addUndefinedElements throwUndefinedElements

Reimplemented from Phase.

Definition at line 221 of file LatticePhase.cpp.

◆ setSiteDensity()

void setSiteDensity ( double sitedens )

Set the density of lattice sites [kmol/m^3].

Definition at line 249 of file LatticePhase.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 278 of file LatticePhase.cpp.

◆ getParameters()

void getParameters ( AnyMap & phaseNode ) const

overridevirtual

Store the parameters of a ThermoPhase object such that an identical one could be reconstructed using the newThermo(AnyMap&) function.

This does not include user-defined fields available in input().

Reimplemented from ThermoPhase.

Definition at line 285 of file LatticePhase.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 291 of file LatticePhase.cpp.

◆ compositionChanged()

void compositionChanged ( )

overrideprotectedvirtual

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

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

Reimplemented from Phase.

Definition at line 59 of file LatticePhase.cpp.

◆ _updateThermo()

void _updateThermo ( ) const

private

Update the species reference state thermodynamic functions.

The polynomials for the standard state functions are only reevaluated if the temperature has changed.

Definition at line 265 of file LatticePhase.cpp.

Member Data Documentation

◆ m_Pref

double m_Pref = OneAtm

protected

Reference state pressure.

Definition at line 556 of file LatticePhase.h.

◆ m_Pcurrent

double m_Pcurrent = OneAtm

protected

The current pressure.

Since the density isn't a function of pressure, but only of the mole fractions, we need to independently specify the pressure. The density variable which is inherited as part of the State class, m_dens, is always kept current whenever T, P, or X[] change.

Definition at line 565 of file LatticePhase.h.

◆ m_h0_RT

vector<double> m_h0_RT

mutableprotected

Reference state enthalpies / RT.

Definition at line 568 of file LatticePhase.h.

◆ m_cp0_R

vector<double> m_cp0_R

mutableprotected

Temporary storage for the reference state heat capacities.

Definition at line 571 of file LatticePhase.h.

◆ m_g0_RT

vector<double> m_g0_RT

mutableprotected

Temporary storage for the reference state Gibbs energies.

Definition at line 574 of file LatticePhase.h.

◆ m_s0_R

vector<double> m_s0_R

mutableprotected

Temporary storage for the reference state entropies at the current temperature.

Definition at line 578 of file LatticePhase.h.

◆ m_speciesMolarVolume

vector<double> m_speciesMolarVolume

protected

Vector of molar volumes for each species in the solution.

Species molar volumes \( m^3 kmol^-1 \)

Definition at line 584 of file LatticePhase.h.

◆ m_site_density

double m_site_density = 0.0

protected

Site Density of the lattice solid.

Currently, this is imposed as a function of T, P or composition

units are kmol m-3

Definition at line 592 of file LatticePhase.h.

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

Detailed Description

Specification of Species Standard State Properties

Specification of Solution Thermodynamic Properties

Application within Kinetics Managers

Public Member Functions

Protected Member Functions

Protected Attributes

Private Member Functions

Constructor & Destructor Documentation

◆ LatticePhase()

Member Function Documentation

◆ type()

◆ isCompressible()

◆ nativeState()

◆ enthalpy_mole()

◆ entropy_mole()

◆ cp_mole()

◆ cv_mole()

◆ pressure()

◆ setPressure()

◆ calcDensity()

◆ standardConcentrationUnits()

◆ getActivityConcentrations()

◆ standardConcentration()

◆ logStandardConc()

◆ getActivityCoefficients()

◆ getChemPotentials()

◆ getPartialMolarEnthalpies()

◆ getPartialMolarEntropies()

◆ getPartialMolarCp()

◆ getPartialMolarVolumes()

◆ getStandardChemPotentials()

◆ getPureGibbs()

◆ getEnthalpy_RT()

◆ getEntropy_R()

◆ getGibbs_RT()

◆ getCp_R()

◆ getStandardVolumes()

◆ enthalpy_RT_ref()

◆ gibbs_RT_ref()

◆ getGibbs_RT_ref()

◆ getGibbs_ref()

◆ entropy_R_ref()

◆ cp_R_ref()

◆ addSpecies()

◆ setSiteDensity()

◆ initThermo()

◆ getParameters()

◆ getSpeciesParameters()

◆ compositionChanged()

◆ _updateThermo()

Member Data Documentation

◆ m_Pref

◆ m_Pcurrent

◆ m_h0_RT

◆ m_cp0_R

◆ m_g0_RT

◆ m_s0_R

◆ m_speciesMolarVolume

◆ m_site_density