| Cantera 3.0.0

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SurfPhase Class Reference
Thermodynamic Properties

A simple thermodynamic model for a surface phase, assuming an ideal solution model. More...

`#include <SurfPhase.h>`

Inheritance diagram for SurfPhase:
[legend]

## Detailed Description

A simple thermodynamic model for a surface phase, assuming an ideal solution model.

The surface consists of a grid of equivalent sites. Surface species may be defined to occupy one or more sites. The surface species are assumed to be independent, and thus the species form an ideal solution.

The density of surface sites is given by the variable \( n_0 \), which has SI units of kmol m-2.

## 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). 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 has no effect on any quantities, as the molar concentration is a constant.

Therefore, The standard state internal energy for species k is equal to the enthalpy for species k.

\[ u^o_k = h^o_k \]

Also, the standard state chemical potentials, entropy, and heat capacities are independent of pressure. The standard state Gibbs free energy is obtained from the enthalpy and entropy functions.

## Specification of Solution Thermodynamic Properties

The activity of species defined in the phase is given by

\[ a_k = \theta_k \]

The chemical potential for species k is equal to

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

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 internal energy for species k is equal to the enthalpy for species k

\[ u_k = h_k \]

The entropy for the phase is given by the following relation, which is independent of the pressure:

\[ s_k(T,P) = s^o_k(T) - R \ln \theta_k \]

## Application within Kinetics Managers

The activity concentration, \( C^a_k \), used by the kinetics manager, is equal to the actual concentration, \( C^s_k \), and is given by the following expression.

\[ C^a_k = C^s_k = \frac{\theta_k n_0}{s_k} \]

The standard concentration for species k is:

\[ C^0_k = \frac{n_0}{s_k} \]

An example phase definition is given in the YAML API Reference.

Definition at line 97 of file SurfPhase.h.

## Public Member Functions
| 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.
void | setMolarDensity (const double vm) override
| Since interface phases have no volume, setting this to a value other than 0.0 raises an exception.
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.
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.
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 | 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_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.
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.
virtual void | getSpeciesParameters (const string &name, AnyMap &speciesNode) const
| Get phase-specific parameters of a Species object such that an identical one could be reconstructed and added to this phase.
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 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.
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 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).
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.
void | _updateThermo (bool force=false) const
| Update the species reference state thermodynamic functions.
Protected Member Functions inherited from ThermoPhase
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.

## Protected Attributes
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
UndefElement::behavior | m_undefinedElementBehavior = UndefElement::add
| Flag determining behavior when adding species with an undefined element.
bool | m_caseSensitiveSpecies = false
| Flag determining whether case sensitive species names are enforced.

## Constructor & Destructor Documentation

## ◆ SurfPhase()

SurfPhase | ( | const string & | infile = `""`,
|  | const string & | id = `""`
| ) |  |
| explicit

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

Parameters

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

Definition at line 22 of file SurfPhase.cpp.

## Member Function Documentation

## ◆ type()

string type | ( |  | ) | const
| inline override virtual

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 109 of file SurfPhase.h.

## ◆ isCompressible()

bool isCompressible | ( |  | ) | const
| inline override virtual

Return whether phase represents a compressible substance.

Reimplemented from Phase.

Definition at line 113 of file SurfPhase.h.

## ◆ enthalpy_mole()

double enthalpy_mole | ( |  | ) | const
| override virtual

Return the Molar Enthalpy. Units: J/kmol.

For an ideal solution,

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

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

See also
  MultiSpeciesThermo

Reimplemented from ThermoPhase.

Definition at line 28 of file SurfPhase.cpp.

## ◆ intEnergy_mole()

double intEnergy_mole | ( |  | ) | const
| override virtual

Return the Molar Internal Energy. Units: J/kmol.

For a surface phase, the pressure is not a relevant thermodynamic variable, and so the Enthalpy is equal to the Internal Energy.

Reimplemented from ThermoPhase.

Definition at line 37 of file SurfPhase.cpp.

## ◆ entropy_mole()

double entropy_mole | ( |  | ) | const
| override virtual

Return the Molar Entropy. Units: J/kmol-K.

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

Reimplemented from ThermoPhase.

Definition at line 42 of file SurfPhase.cpp.

## ◆ cp_mole()

double cp_mole | ( |  | ) | const
| override virtual

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

Reimplemented from ThermoPhase.

Definition at line 53 of file SurfPhase.cpp.

## ◆ cv_mole()

double cv_mole | ( |  | ) | const
| override virtual

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

Reimplemented from ThermoPhase.

Definition at line 59 of file SurfPhase.cpp.

## ◆ getChemPotentials()

void getChemPotentials | ( | double * | mu | ) | const
| override virtual

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

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 103 of file SurfPhase.cpp.

## ◆ getPartialMolarEnthalpies()

void getPartialMolarEnthalpies | ( | double * | hbar | ) | const
| override virtual

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

Units (J/kmol)

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 64 of file SurfPhase.cpp.

## ◆ getPartialMolarEntropies()

void getPartialMolarEntropies | ( | double * | sbar | ) | const
| override virtual

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

Units: J/kmol/K.

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 72 of file SurfPhase.cpp.

## ◆ getPartialMolarCp()

void getPartialMolarCp | ( | double * | cpbar | ) | const
| override virtual

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

Units: J/kmol/K

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 82 of file SurfPhase.cpp.

## ◆ getPartialMolarVolumes()

void getPartialMolarVolumes | ( | double * | vbar | ) | const
| override virtual

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

Units: m^3/kmol.

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 92 of file SurfPhase.cpp.

## ◆ getStandardChemPotentials()

void getStandardChemPotentials | ( | double * | mu | ) | const
| override virtual

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

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

Parameters

  mu | Output vector of chemical potentials. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 97 of file SurfPhase.cpp.

## ◆ getActivityConcentrations()

void getActivityConcentrations | ( | double * | c | ) | const
| override virtual

Return a vector of activity concentrations for each species.

For this phase the activity concentrations, \( C^a_k \), are defined to be equal to the actual concentrations, \( C^s_k \). Activity concentrations are

\[ C^a_k = C^s_k = \frac{\theta_k n_0}{s_k} \]

where \( \theta_k \) is the surface site fraction for species k, \( n_0 \) is the surface site density for the phase, and \( s_k \) is the surface size of species k.

\( C^a_k \) that 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 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,

Parameters

  c | vector of activity concentration (kmol m-2).

Reimplemented from ThermoPhase.

Definition at line 113 of file SurfPhase.cpp.

## ◆ standardConcentration()

double standardConcentration | ( | size_t | k = `0` | ) | const
| override virtual

Return the standard concentration for the kth species.

The standard concentration \( C^0_k \) used to normalize the activity (that is, generalized) concentration. For this phase, the standard concentration is species- specific

\[ C^0_k = \frac{n_0}{s_k} \]

This definition implies that the activity is equal to \( \theta_k \).

Parameters

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

Returns
  the standard concentration in units of kmol/m^2 for surface phases or kmol/m for edge phases.

Reimplemented from ThermoPhase.

Definition at line 118 of file SurfPhase.cpp.

## ◆ logStandardConc()

double logStandardConc | ( | size_t | k = `0` | ) | const
| override virtual

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 123 of file SurfPhase.cpp.

## ◆ initThermo()

void initThermo | ( |  | ) |
| override virtual

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 327 of file SurfPhase.cpp.

## ◆ getParameters()

void getParameters | ( | AnyMap & | phaseNode | ) | const
| override virtual

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 336 of file SurfPhase.cpp.

## ◆ addSpecies()

bool addSpecies | ( | shared_ptr< Species > | spec | ) |
| override virtual

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 185 of file SurfPhase.cpp.

## ◆ molarVolume()

double molarVolume | ( |  | ) | const
| inline override virtual

Since interface phases have no volume, this returns 0.0.

Reimplemented from Phase.

Definition at line 208 of file SurfPhase.h.

## ◆ setMolarDensity()

void setMolarDensity | ( | const double | vm | ) |
| override virtual

Since interface phases have no volume, setting this to a value other than 0.0 raises an exception.

Deprecated:
  Unused. To be removed after Cantera 3.0

Reimplemented from Phase.

Definition at line 204 of file SurfPhase.cpp.

## ◆ siteDensity()

double siteDensity | ( |  | ) | const
| inline

Returns the site density.

Site density kmol m-2

Definition at line 221 of file SurfPhase.h.

## ◆ size()

double size | ( | size_t | k | ) | const
| inline

Returns the number of sites occupied by one molecule of species k.

Definition at line 226 of file SurfPhase.h.

## ◆ setSiteDensity()

void setSiteDensity | ( | double | n0 | ) |

Set the site density of the surface phase (kmol m-2)

Parameters

  n0 | Site density of the surface phase (kmol m-2)

Definition at line 212 of file SurfPhase.cpp.

## ◆ getGibbs_RT()

void getGibbs_RT | ( | double * | grt | ) | const
| override virtual

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 134 of file SurfPhase.cpp.

## ◆ getEnthalpy_RT()

void getEnthalpy_RT | ( | double * | hrt | ) | const
| override virtual

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 140 of file SurfPhase.cpp.

## ◆ getEntropy_R()

void getEntropy_R | ( | double * | sr | ) | const
| override virtual

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 146 of file SurfPhase.cpp.

## ◆ getCp_R()

void getCp_R | ( | double * | cpr | ) | const
| override virtual

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 152 of file SurfPhase.cpp.

## ◆ getStandardVolumes()

void getStandardVolumes | ( | double * | vol | ) | const
| override virtual

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

units = m^3 / kmol

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 158 of file SurfPhase.cpp.

## ◆ pressure()

double pressure | ( |  | ) | const
| inline override virtual

Return the thermodynamic pressure (Pa).

Reimplemented from Phase.

Definition at line 243 of file SurfPhase.h.

## ◆ setPressure()

void setPressure | ( | double | p | ) |
| inline override virtual

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

Parameters

  p | input Pressure (Pa)

Reimplemented from Phase.

Definition at line 252 of file SurfPhase.h.

## ◆ getPureGibbs()

void getPureGibbs | ( | double * | gpure | ) | const
| override virtual

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

Units are Joules/kmol

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 128 of file SurfPhase.cpp.

## ◆ getGibbs_RT_ref()

void getGibbs_RT_ref | ( | double * | grt | ) | const
| override virtual

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 165 of file SurfPhase.cpp.

## ◆ getEnthalpy_RT_ref()

void getEnthalpy_RT_ref | ( | double * | hrt | ) | const
| override virtual

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 170 of file SurfPhase.cpp.

## ◆ getEntropy_R_ref()

void getEntropy_R_ref | ( | double * | er | ) | const
| override virtual

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 175 of file SurfPhase.cpp.

## ◆ getCp_R_ref()

void getCp_R_ref | ( | double * | cprt | ) | const
| override virtual

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 180 of file SurfPhase.cpp.

## ◆ setCoverages()

void setCoverages | ( | const double * | theta | ) |

Set the surface site fractions to a specified state.

This routine converts to concentrations in kmol/m2, using m_n0, the surface site density, and size(k), which is defined to be the number of surface sites occupied by the kth molecule. It then calls Phase::setConcentrations to set the internal concentration in the object.

Parameters

  theta | This is the surface site fraction for the kth species in the surface phase. This is a dimensionless quantity.

This routine normalizes the theta's to 1, before application

Definition at line 223 of file SurfPhase.cpp.

## ◆ setCoveragesNoNorm()

void setCoveragesNoNorm | ( | const double * | theta | ) |

Set the surface site fractions to a specified state.

This routine converts to concentrations in kmol/m2, using m_n0, the surface site density, and size(k), which is defined to be the number of surface sites occupied by the kth molecule. It then calls Phase::setConcentrations to set the internal concentration in the object.

Parameters

  theta | This is the surface site fraction for the kth species in the surface phase. This is a dimensionless quantity.

Definition at line 239 of file SurfPhase.cpp.

## ◆ setCoveragesByName() [1/2]

void setCoveragesByName | ( | const string & | cov | ) |

Set the coverages from a string of colon-separated name:value pairs.

Parameters

  cov | String containing colon-separated name:value pairs

Definition at line 271 of file SurfPhase.cpp.

## ◆ setCoveragesByName() [2/2]

void setCoveragesByName | ( | const Composition & | cov | ) |

Set the coverages from a map of name:value pairs.

Definition at line 276 of file SurfPhase.cpp.

## ◆ getCoverages()

void getCoverages | ( | double * | theta | ) | const

Return a vector of surface coverages.

Get the coverages.

Parameters

  theta | Array theta must be at least as long as the number of species.

Definition at line 257 of file SurfPhase.cpp.

## ◆ setState()

void setState | ( | const AnyMap & | state | ) |
| override virtual

Set the state using an AnyMap containing any combination of properties supported by the thermodynamic model.

Accepted keys are:

- `X` (mole fractions)
- `Y` (mass fractions)
- `T` or `temperature`
- `P` or `pressure` [Pa]
- `H` or `enthalpy` [J/kg]
- `U` or `internal-energy` [J/kg]
- `S` or `entropy` [J/kg/K]
- `V` or `specific-volume` [m^3/kg]
- `D` or `density` [kg/m^3]

Composition can be specified as either an AnyMap of species names to values or as a composition string. All other values can be given as floating point values in Cantera's default units, or as strings with the units specified, which will be converted using the Units class.

If no thermodynamic property pair is given, or only one of temperature or pressure is given, then 298.15 K and 101325 Pa will be used as necessary to fully set the state.

Additionally uses the key `coverages` to set the fractional coverages.

Reimplemented from ThermoPhase.

Definition at line 294 of file SurfPhase.cpp.

## ◆ compositionChanged()

void compositionChanged | ( |  | ) |
| override protected virtual

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 305 of file SurfPhase.cpp.

## ◆ _updateThermo()

void _updateThermo | ( | bool | force = `false` | ) | const
| protected

Update the species reference state thermodynamic functions.

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

Parameters

  force | Boolean, which if true, forces a reevaluation of the thermo polynomials. default = false.

Definition at line 311 of file SurfPhase.cpp.

## Member Data Documentation

## ◆ m_n0

double m_n0 = 1.0
| protected

Surface site density (kmol m-2)

Definition at line 316 of file SurfPhase.h.

## ◆ m_speciesSize

vector<double> m_speciesSize
| protected

Vector of species sizes (number of sites occupied). length m_kk.

Definition at line 319 of file SurfPhase.h.

## ◆ m_logn0

double m_logn0
| protected

log of the surface site density

Definition at line 322 of file SurfPhase.h.

## ◆ m_press

double m_press = OneAtm
| protected

Current value of the pressure (Pa)

Definition at line 325 of file SurfPhase.h.

## ◆ m_h0

vector<double> m_h0
| mutable protected

Temporary storage for the reference state enthalpies.

Definition at line 328 of file SurfPhase.h.

## ◆ m_s0

vector<double> m_s0
| mutable protected

Temporary storage for the reference state entropies.

Definition at line 331 of file SurfPhase.h.

## ◆ m_cp0

vector<double> m_cp0
| mutable protected

Temporary storage for the reference state heat capacities.

Definition at line 334 of file SurfPhase.h.

## ◆ m_mu0

vector<double> m_mu0
| mutable protected

Temporary storage for the reference state Gibbs energies.

Definition at line 337 of file SurfPhase.h.

## ◆ m_work

vector<double> m_work
| mutable protected

Temporary work array.

Definition at line 340 of file SurfPhase.h.

## ◆ m_logsize

vector<double> m_logsize
| mutable protected

vector storing the log of the size of each species.

The size of each species is defined as the number of surface sites each species occupies.

Definition at line 347 of file SurfPhase.h.

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

- SurfPhase.h
- SurfPhase.cpp