A thermodynamic model for a coverage-dependent surface phase, applying surface species lateral interaction correction factors to the ideal surface phase properties. More...

#include <CoverageDependentSurfPhase.h>

Inheritance diagram for CoverageDependentSurfPhase:

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Detailed Description

A thermodynamic model for a coverage-dependent surface phase, applying surface species lateral interaction correction factors to the ideal surface phase properties.

The ideal surface phase assumes no lateral interaction among surface species. This coverage-dependent surface phase allows adding lateral interaction correction terms to the ideal surface phase (SurfPhase) thermodynamic properties so that more accurate surface species thermochemistry can be achieved.

Coverage-dependent Thermodynamic Properties Formulations

At a low-coverage limit, a surface species thermochemistry is the same as that of ideal surface species since there are no adsorbates in the vicinity to cause lateral interaction. Therefore, it is logical to set ideal surface species properties as the low-coverage limit and add lateral interaction terms to them as excess properties. Accordingly, standard state coverage-dependent enthalpy, entropy, and heat capacity of a surface species \( k \) can be formulated as follows.

\[ h_k^o(T,\theta) = \underbrace{h_k^{o,ideal}(T) + \int_{298}^{T}c_{p,k}^{o,ideal}(T)dT}_{\text{low-coverage limit}} + \underbrace{h_k^{o,cov}(T,\theta) + \int_{298}^{T}c_{p,k}^{o,cov}(T,\theta)dT}_{\text{coverage dependence}} \]

\[ s_k^o(T,\theta) = \underbrace{s_k^{o,ideal}(T) + \int_{298}^{T}\frac{c_{p,k}^{o,ideal}(T)}{T}dT}_{\text{low-coverage limit}} + \underbrace{s_k^{o,cov}(T,\theta) + \int_{298}^{T}\frac{c_{p,k}^{o,cov}(T,\theta)}{T}dT}_{\text{coverage dependence}} \]

\[ c_{p,k}^o(T,\theta) = \underbrace{c_{p,k}^{o,ideal}(T)}_{\text{low-coverage limit}} + \underbrace{c_{p,k}^{o,cov}(T,\theta)}_{\text{coverage dependence}} \]

Mathematical Models for Coverage-dependent Correction Terms

Coverage-dependent correction terms for enthalpy and entropy can be calculated with one of the four algebraic models: linear dependency model, polynomial dependency model, piecewise-linear, and interpolative dependency model. In the dependency model equations, a coverage-dependent correction term is denoted by \( f^{cov} \) where \( f \) can be either enthalpy ( \( h^{cov} \)) or entropy ( \( s^{cov} \)). Because lateral interaction can compose of both self- and cross- interactions, the total correction term of species \( k \) is a sum of all interacting species \( j \) which can include itself. Coefficients \( c^{(1)}_{k,j}-c^{(6)}_{k,j} \) are user-provided parameters that can be given in a input yaml.

Linear dependency model:

\[ f^{cov}_k(\theta) = \sum_j c^{(1)}_{k,j} \theta_j \]

Polynomial dependency model:

\[ f^{cov}_k(\theta) = \sum_j \left[c^{(1)}_{k,j}\theta_j + c^{(2)}_{k,j}\theta_j^2 + c^{(3)}_{k,j}\theta_j^3 + c^{(4)}_{k,j}\theta_j^4\right] \]

Piecewise-linear dependency model:

\[ f^{cov}_k(\theta) = \sum_j \left\{ \begin{array}{ll} c^{(5)}_{k,j}\theta_j & \text{, } \theta_j \leq \theta^\text{change}_{k,j} \\ \left[c^{(6)}_{k,j}(\theta_j - \theta^\text{change}_{k,j}) + (c^{(5)}_{k,j}\theta^\text{change}_{k,j})\right] & \text{, } \theta_j > \theta^\text{change}_{k,j} \\ \end{array} \right. \]

Interpolative dependency model:

\[ f^{cov}_k(\theta) = \sum_j \left[\frac{f^{cov}_k(\theta^{higher}_j) - f^{cov}_k(\theta^{lower}_j)} {\theta^{higher}_j - \theta^{lower}_j}(\theta_j - \theta^{lower}_j) + f^{cov}_k (\theta^{lower}_j)\right] \\ \text{where } \theta^{lower}_j \leq \theta_j < \theta^{higher}_j \]

Coverage-dependent heat capacity is calculated using an equation with a quadratic dependence on coverages and a logarithmic dependence on temperature. Temperature is nondimensionalized with a reference temperature of 1 K. The coverage-dependent heat capacity of species \( k \) is a sum of all quantities dependent on coverage of species \( j \). Coefficients \( c^{(a)}_{k,j} \text{ and } c^{(b)}_{k,j} \) are user-provided parameters that can be given in an input yaml.

Coverage-dependent heat capacity model:

\[ c^{cov}_{p,k}(\theta) = \sum_j \left(c^{(a)}_{k,j} \ln\left(\frac{T}{1\text{ K}}\right) + c^{(b)}_{k,j}\right) \theta_j^2 \]

Definition at line 126 of file CoverageDependentSurfPhase.h.

Classes
struct	HeatCapacityDependency
	A struct to store sets of parameters used in coverage-dependent heat capacity calculations by a log-quadratic equation in CoverageDependentSurfPhase. More...

struct	InterpolativeDependency
	A struct to store sets of parameters used in coverage-dependent enthalpy and entropy calculations by a interpolative equation or a piecewise-linear equation in CoverageDependentSurfPhase. More...

struct	PolynomialDependency
	A struct to store sets of parameters used in coverage-dependent enthalpy and entropy calculations by a polynomial equation or a linear equation in CoverageDependentSurfPhase. More...

Public Member Functions
	CoverageDependentSurfPhase (const string &infile="", const string &id="")
	Construct and initialize a CoverageDependentSurfPhase ThermoPhase object directly from an ASCII input file.

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

void	addInterpolativeDependency (const InterpolativeDependency &int_deps)
	Add interpolative coverage dependence parameters for a species.

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

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

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.

Methods calculating reference state thermodynamic properties
Reference state properties are evaluated at \( T \text{ and } \theta^{ref} \). With coverage fixed at a reference value, reference state properties are effectively only dependent on temperature.
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	getEntropy_R_ref (double *sr) 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 *cpr) 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	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.

Methods calculating standard state thermodynamic properties
Standard state properties are evaluated at \( T \text{ and } \theta \), and thus are dependent both on temperature and coverage.
void	getEnthalpy_RT (double *hrt) const override
	Get the nondimensionalized standard state enthalpy vector.

void	getEntropy_R (double *sr) const override
	Get the nondimensionalized standard state entropy vector.

void	getCp_R (double *cpr) const override
	Get the nondimensionalized standard state heat capacity vector.

void	getGibbs_RT (double *grt) const override
	Get the nondimensionalized standard state gibbs free energy vector.

void	getPureGibbs (double *g) const override
	Get the standard state gibbs free energy vector. Units: J/kmol.

void	getStandardChemPotentials (double *mu0) const override
	Get the standard state chemical potential vector. Units: J/kmol.

Methods calculating partial molar thermodynamic properties
Partial molar properties are evaluated at \( T \text{ and } \theta \), and thus are dependent both on temperature and coverage.
void	getPartialMolarEnthalpies (double *hbar) const override
	Get the partial molar enthalpy vector. Units: J/kmol.

void	getPartialMolarEntropies (double *sbar) const override
	Get the partial molar entropy vector. Units: J/kmol/K.

void	getPartialMolarCp (double *cpbar) const override
	Get the partial molar heat capacity vector. Units: J/kmol/K.

void	getChemPotentials (double *mu) const override
	Get the chemical potential vector. Units: J/kmol.

Methods calculating Phase thermodynamic properties
Phase properties are evaluated at \( T \text{ and } \theta \), and thus are dependent both on temperature and coverage.
double	enthalpy_mole () const override
	Return the solution's molar enthalpy. Units: J/kmol.

double	entropy_mole () const override
	Return the solution's molar entropy. Units: J/kmol/K.

double	cp_mole () const override
	Return the solution's molar heat capacity. Units: J/kmol/K.

Public Member Functions inherited from SurfPhase
	SurfPhase (const string &infile="", const string &id="")
	Construct and initialize a SurfPhase 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.

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

double	intEnergy_mole () const override
	Return the Molar Internal Energy. Units: J/kmol.

double	entropy_mole () const override
	Return the Molar Entropy. Units: J/kmol-K.

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

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

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.

void	getActivityConcentrations (double *c) const override
	Return a vector of activity concentrations for each species.

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	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.

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

double	molarVolume () const override
	Since interface phases have no volume, this returns 0.0.

double	siteDensity () const
	Returns the site density.

double	size (size_t k) const
	Returns the number of sites occupied by one molecule of species k.

void	setSiteDensity (double n0)
	Set the site density of the surface phase (kmol m-2)

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	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	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.

double	pressure () const override
	Return the thermodynamic pressure (Pa).

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

void	getPureGibbs (double *g) const override
	Get the Gibbs functions for the standard state of the species at the current T and P of the solution.

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	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	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	setCoverages (const double *theta)
	Set the surface site fractions to a specified state.

void	setCoveragesNoNorm (const double *theta)
	Set the surface site fractions to a specified state.

void	setCoveragesByName (const string &cov)
	Set the coverages from a string of colon-separated name:value pairs.

void	setCoveragesByName (const Composition &cov)
	Set the coverages from a map of name:value pairs.

void	getCoverages (double *theta) const
	Return a vector of surface coverages.

void	setState (const AnyMap &state) override
	Set the state using an AnyMap containing any combination of properties supported by the thermodynamic model.

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	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 Units	standardConcentrationUnits () const
	Returns the units of the "standard concentration" for this phase.

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

virtual void	getActivityCoefficients (double *ac) const
	Get the array of non-dimensional molar-based activity coefficients 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.

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

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	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_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)

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

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 (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 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.

Protected Attributes
vector< double >	m_cov
	Temporary storage for the coverages.

vector< double >	m_h_cov
	Temporary storage for the coverage-dependent enthalpies.

vector< double >	m_s_cov
	Temporary storage for the coverage-dependent entropies.

vector< double >	m_cp_cov
	Temporary storage for the coverage-dependent heat capacities.

vector< double >	m_mu_cov
	Temporary storage for the coverage-dependent chemical potentials.

vector< double >	m_enthalpy
	Temporary storage for the sum of reference state enthalpies and coverage-dependent enthalpies.

vector< double >	m_entropy
	Temporary storage for the sum of reference state entropies and coverage-dependent entropies.

vector< double >	m_heatcapacity
	Temporary storage for the sum of reference state heat capacities and coverage-dependent heat capacities.

vector< double >	m_chempot
	Temporary storage for the sum of reference state chemical potentials and coverage-dependent chemical potentials.

vector< PolynomialDependency >	m_PolynomialDependency
	Array of enthalpy and entropy coverage dependency parameters used in the linear and polynomial dependency equations.

vector< InterpolativeDependency >	m_InterpolativeDependency
	Array of enthalpy and entropy coverage dependency parameters used in the piecewise-linear and interpolative dependency equations.

vector< HeatCapacityDependency >	m_HeatCapacityDependency
	Array of heat capacity coverage dependency parameters.

Protected Attributes inherited from SurfPhase
double	m_n0 = 1.0
	Surface site density (kmol m-2)

vector< double >	m_speciesSize
	Vector of species sizes (number of sites occupied). length m_kk.

double	m_logn0
	log of the surface site density

double	m_press = OneAtm
	Current value of the pressure (Pa)

vector< double >	m_h0
	Temporary storage for the reference state enthalpies.

vector< double >	m_s0
	Temporary storage for the reference state entropies.

vector< double >	m_cp0
	Temporary storage for the reference state heat capacities.

vector< double >	m_mu0
	Temporary storage for the reference state Gibbs energies.

vector< double >	m_work
	Temporary work array.

vector< double >	m_logsize
	vector storing the log of the size of each species.

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.

Private Member Functions
void	_updateCovDepThermo () const
	Update the species coverage-dependent thermodynamic functions.

void	_updateTotalThermo () const
	Update the total (reference state + coverage-dependent) thermodynamic functions.

Private Attributes
double	m_theta_ref
	Storage for the user-defined reference state coverage which has to be greater than 0.0 and less than or equal to 1.0.

int	m_stateNumlast
	Last value of the state number processed.

Additional Inherited Members
Protected Member Functions inherited from SurfPhase
void	compositionChanged () override
	Apply changes to the state which are needed after the composition changes.

void	_updateThermo (bool force=false) const
	Update the species reference state thermodynamic functions.

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.

Constructor & Destructor Documentation

◆ CoverageDependentSurfPhase()

CoverageDependentSurfPhase	(	const string &	infile = `""`,
		const string &	id = `""`
	)

explicit

Construct and initialize a CoverageDependentSurfPhase ThermoPhase object directly from an ASCII 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 blank, the first phase in the file is used.

Definition at line 124 of file CoverageDependentSurfPhase.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 223 of file CoverageDependentSurfPhase.h.

◆ addInterpolativeDependency()

void addInterpolativeDependency ( const InterpolativeDependency & int_deps )

Add interpolative coverage dependence parameters for a species.

Parameters

int_deps list of parameters as an InterpolativeDependency object

Definition at line 133 of file CoverageDependentSurfPhase.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 157 of file CoverageDependentSurfPhase.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 215 of file CoverageDependentSurfPhase.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 232 of file CoverageDependentSurfPhase.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 238 of file CoverageDependentSurfPhase.cpp.

◆ getEnthalpy_RT_ref()

void getEnthalpy_RT_ref ( double * hrt ) const

overridevirtual

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 329 of file CoverageDependentSurfPhase.cpp.

◆ getEntropy_R_ref()

void getEntropy_R_ref ( double * er ) const

overridevirtual

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 335 of file CoverageDependentSurfPhase.cpp.

◆ getCp_R_ref()

void getCp_R_ref ( double * cprt ) const

overridevirtual

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 341 of file CoverageDependentSurfPhase.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 323 of file CoverageDependentSurfPhase.cpp.

◆ getEnthalpy_RT()

void getEnthalpy_RT ( double * hrt ) const

overridevirtual

Get the nondimensionalized standard state enthalpy vector.

\[ \frac{h^o_k(T,\theta)}{RT} = \frac{h^{ref}_k(T) + h^{cov}_k(T,\theta) + \int_{298}^{T} c^{cov}_{p,k}(T,\theta)dT}{RT} \]

Reimplemented from ThermoPhase.

Definition at line 347 of file CoverageDependentSurfPhase.cpp.

◆ getEntropy_R()

void getEntropy_R ( double * sr ) const

overridevirtual

Get the nondimensionalized standard state entropy vector.

\[ \frac{s^o_k(T,\theta)}{R} = \frac{s^{ref}_k(T) + s^{cov}_k(T,\theta) + \int_{298}^{T}\frac{c^{cov}_{p,k}(T,\theta)}{T}dT}{R} - \ln\left(\frac{1}{\theta_{ref}}\right) \]

Reimplemented from ThermoPhase.

Definition at line 353 of file CoverageDependentSurfPhase.cpp.

◆ getCp_R()

void getCp_R ( double * cpr ) const

overridevirtual

Get the nondimensionalized standard state heat capacity vector.

\[ \frac{c^o_{p,k}(T,\theta)}{RT} = \frac{c^{ref}_{p,k}(T) + c^{cov}_{p,k}(T,\theta)}{RT} \]

Reimplemented from ThermoPhase.

Definition at line 365 of file CoverageDependentSurfPhase.cpp.

◆ getGibbs_RT()

void getGibbs_RT ( double * grt ) const

overridevirtual

Get the nondimensionalized standard state gibbs free energy vector.

\[ \frac{g^o_k(T,\theta)}{RT} = \frac{h^o_k(T,\theta)}{RT} + \frac{s^o_k(T,\theta)}{R} \]

Reimplemented from ThermoPhase.

Definition at line 371 of file CoverageDependentSurfPhase.cpp.

◆ getPureGibbs()

void getPureGibbs ( double * g ) const

overridevirtual

Get the standard state gibbs free energy vector. Units: J/kmol.

\[ g^o_k(T,\theta) = h^o_k(T,\theta) + Ts^o_k(T,\theta) \]

Reimplemented from ThermoPhase.

Definition at line 383 of file CoverageDependentSurfPhase.cpp.

◆ getStandardChemPotentials()

void getStandardChemPotentials ( double * mu0 ) const

overridevirtual

Get the standard state chemical potential vector. Units: J/kmol.

\[ \mu^o_k(T,\theta) = h^o_k(T,\theta) + Ts^o_k(T,\theta) \]

Reimplemented from ThermoPhase.

Definition at line 391 of file CoverageDependentSurfPhase.cpp.

◆ getPartialMolarEnthalpies()

void getPartialMolarEnthalpies ( double * hbar ) const

overridevirtual

Get the partial molar enthalpy vector. Units: J/kmol.

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

Reimplemented from ThermoPhase.

Definition at line 403 of file CoverageDependentSurfPhase.cpp.

◆ getPartialMolarEntropies()

void getPartialMolarEntropies ( double * sbar ) const

overridevirtual

Get the partial molar entropy vector. Units: J/kmol/K.

\[ \tilde{s}_k(T,\theta) = s^o_k(T,\theta) - R\ln(\theta_k) \]

Reimplemented from ThermoPhase.

Definition at line 409 of file CoverageDependentSurfPhase.cpp.

◆ getPartialMolarCp()

void getPartialMolarCp ( double * cpbar ) const

overridevirtual

Get the partial molar heat capacity vector. Units: J/kmol/K.

\[ \tilde{c}_{p,k}(T,\theta) = c^o_{p,k}(T,\theta) \]

Reimplemented from ThermoPhase.

Definition at line 418 of file CoverageDependentSurfPhase.cpp.

◆ getChemPotentials()

void getChemPotentials ( double * mu ) const

overridevirtual

Get the chemical potential vector. Units: J/kmol.

\[ \mu_k(T,\theta) = \mu^o_k(T,\theta) + RT\ln(\theta_k) \]

Reimplemented from ThermoPhase.

Definition at line 424 of file CoverageDependentSurfPhase.cpp.

◆ enthalpy_mole()

double enthalpy_mole ( ) const

overridevirtual

Return the solution's molar enthalpy. Units: J/kmol.

\[ \hat h(T,\theta) = \sum_k \theta_k \tilde{h}_k(T,\theta) \]

Reimplemented from ThermoPhase.

Definition at line 433 of file CoverageDependentSurfPhase.cpp.

◆ entropy_mole()

double entropy_mole ( ) const

overridevirtual

Return the solution's molar entropy. Units: J/kmol/K.

\[ \hat s(T,\theta) = \sum_k \theta_k \tilde{s}_k(T,\theta) \]

Reimplemented from ThermoPhase.

Definition at line 439 of file CoverageDependentSurfPhase.cpp.

◆ cp_mole()

double cp_mole ( ) const

overridevirtual

Return the solution's molar heat capacity. Units: J/kmol/K.

\[ \hat{c_p}(T,\theta) = \sum_k \theta_k \tilde{c_p}_k(T,\theta) \]

Reimplemented from ThermoPhase.

Definition at line 450 of file CoverageDependentSurfPhase.cpp.

◆ _updateCovDepThermo()

void _updateCovDepThermo ( ) const

private

Update the species coverage-dependent thermodynamic functions.

The coverage-dependent enthalpy and entropy are only re-evaluated if the coverage has changed. The coverage-dependent heat capacity is only re-evaluated if the coverage or temperature has changed.

Definition at line 456 of file CoverageDependentSurfPhase.cpp.

◆ _updateTotalThermo()

void _updateTotalThermo ( ) const

private

Update the total (reference state + coverage-dependent) thermodynamic functions.

Calls subroutines for both ideal species thermodynamic update and coverage-dependent species thermodynamic update.

Definition at line 530 of file CoverageDependentSurfPhase.cpp.

Member Data Documentation

◆ m_cov

vector<double> m_cov

mutableprotected

Temporary storage for the coverages.

Definition at line 381 of file CoverageDependentSurfPhase.h.

◆ m_h_cov

vector<double> m_h_cov

mutableprotected

Temporary storage for the coverage-dependent enthalpies.

Definition at line 384 of file CoverageDependentSurfPhase.h.

◆ m_s_cov

vector<double> m_s_cov

mutableprotected

Temporary storage for the coverage-dependent entropies.

Definition at line 387 of file CoverageDependentSurfPhase.h.

◆ m_cp_cov

vector<double> m_cp_cov

mutableprotected

Temporary storage for the coverage-dependent heat capacities.

Definition at line 390 of file CoverageDependentSurfPhase.h.

◆ m_mu_cov

vector<double> m_mu_cov

mutableprotected

Temporary storage for the coverage-dependent chemical potentials.

Definition at line 393 of file CoverageDependentSurfPhase.h.

◆ m_enthalpy

vector<double> m_enthalpy

mutableprotected

Temporary storage for the sum of reference state enthalpies and coverage-dependent enthalpies.

Definition at line 397 of file CoverageDependentSurfPhase.h.

◆ m_entropy

vector<double> m_entropy

mutableprotected

Temporary storage for the sum of reference state entropies and coverage-dependent entropies.

Definition at line 401 of file CoverageDependentSurfPhase.h.

◆ m_heatcapacity

vector<double> m_heatcapacity

mutableprotected

Temporary storage for the sum of reference state heat capacities and coverage-dependent heat capacities.

Definition at line 405 of file CoverageDependentSurfPhase.h.

◆ m_chempot

vector<double> m_chempot

mutableprotected

Temporary storage for the sum of reference state chemical potentials and coverage-dependent chemical potentials.

Definition at line 409 of file CoverageDependentSurfPhase.h.

◆ m_PolynomialDependency

vector<PolynomialDependency> m_PolynomialDependency

protected

Array of enthalpy and entropy coverage dependency parameters used in the linear and polynomial dependency equations.

Definition at line 413 of file CoverageDependentSurfPhase.h.

◆ m_InterpolativeDependency

vector<InterpolativeDependency> m_InterpolativeDependency

protected

Array of enthalpy and entropy coverage dependency parameters used in the piecewise-linear and interpolative dependency equations.

Definition at line 417 of file CoverageDependentSurfPhase.h.

◆ m_HeatCapacityDependency

vector<HeatCapacityDependency> m_HeatCapacityDependency

protected

Array of heat capacity coverage dependency parameters.

Definition at line 420 of file CoverageDependentSurfPhase.h.

◆ m_theta_ref

double m_theta_ref

private

Storage for the user-defined reference state coverage which has to be greater than 0.0 and less than or equal to 1.0.

default = 1.0.

Definition at line 425 of file CoverageDependentSurfPhase.h.

◆ m_stateNumlast

int m_stateNumlast

mutableprivate

Last value of the state number processed.

Definition at line 428 of file CoverageDependentSurfPhase.h.

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

Detailed Description

Coverage-dependent Thermodynamic Properties Formulations

Mathematical Models for Coverage-dependent Correction Terms

Classes

Public Member Functions

Protected Attributes

Private Member Functions

Private Attributes

Additional Inherited Members

Constructor & Destructor Documentation

◆ CoverageDependentSurfPhase()

Member Function Documentation

◆ type()

◆ addInterpolativeDependency()

◆ initThermo()

◆ addSpecies()

◆ getParameters()

◆ getSpeciesParameters()

◆ getEnthalpy_RT_ref()

◆ getEntropy_R_ref()

◆ getCp_R_ref()

◆ getGibbs_RT_ref()

◆ getEnthalpy_RT()

◆ getEntropy_R()

◆ getCp_R()

◆ getGibbs_RT()

◆ getPureGibbs()

◆ getStandardChemPotentials()

◆ getPartialMolarEnthalpies()

◆ getPartialMolarEntropies()

◆ getPartialMolarCp()

◆ getChemPotentials()

◆ enthalpy_mole()

◆ entropy_mole()

◆ cp_mole()

◆ _updateCovDepThermo()

◆ _updateTotalThermo()

Member Data Documentation

◆ m_cov

◆ m_h_cov

◆ m_s_cov

◆ m_cp_cov

◆ m_mu_cov

◆ m_enthalpy

◆ m_entropy

◆ m_heatcapacity

◆ m_chempot

◆ m_PolynomialDependency

◆ m_InterpolativeDependency

◆ m_HeatCapacityDependency

◆ m_theta_ref

◆ m_stateNumlast