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

#include <SurfPhase.h>

Inheritance diagram for SurfPhase:

Collaboration diagram for SurfPhase:

Public Member Functions
	SurfPhase (doublereal n0=1.0)
	Constructor. More...

	SurfPhase (const std::string &infile, const std::string &id)
	Construct and initialize a SurfPhase ThermoPhase object directly from an ASCII input file. More...

	SurfPhase (XML_Node &xmlphase)
	Construct and initialize a SurfPhase ThermoPhase object directly from an XML database. More...

	SurfPhase (const SurfPhase &right)

SurfPhase &	operator= (const SurfPhase &right)

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

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

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

virtual doublereal	enthalpy_mole () const
	Return the Molar Enthalpy. Units: J/kmol. More...

virtual doublereal	intEnergy_mole () const
	Return the Molar Internal Energy. Units: J/kmol. More...

virtual doublereal	entropy_mole () const
	Return the Molar Entropy. Units: J/kmol-K. More...

virtual doublereal	cp_mole () const
	Molar heat capacity at constant pressure. Units: J/kmol/K. More...

virtual doublereal	cv_mole () const
	Molar heat capacity at constant volume. Units: J/kmol/K. More...

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

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

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

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

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

virtual void	getStandardChemPotentials (doublereal *mu0) const
	Get the array of chemical potentials at unit activity for the species at their standard states at the current T and P of the solution. More...

virtual void	getActivityConcentrations (doublereal *c) const
	Return a vector of activity concentrations for each species. More...

virtual doublereal	standardConcentration (size_t k=0) const
	Return the standard concentration for the kth species. More...

virtual doublereal	logStandardConc (size_t k=0) const
	Natural logarithm of the standard concentration of the kth species. More...

virtual void	setParameters (int n, doublereal *const c)
	Set the equation of state parameters from the argument list. More...

virtual void	setParametersFromXML (const XML_Node &thermoData)
	Set the Equation-of-State parameters by reading an XML Node Input. More...

virtual bool	addSpecies (shared_ptr< Species > spec)

virtual void	setStateFromXML (const XML_Node &state)
	Set the initial state of the Surface Phase from an XML_Node. More...

doublereal	siteDensity ()
	Returns the site density. More...

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

virtual void	getGibbs_RT (doublereal *grt) const
	Get the nondimensional Gibbs functions for the species in their standard states at the current T and P of the solution. More...

virtual void	getEnthalpy_RT (doublereal *hrt) const
	Get the nondimensional Enthalpy functions for the species at their standard states at the current T and P of the solution. More...

virtual void	getEntropy_R (doublereal *sr) const
	Get the array of nondimensional Entropy functions for the standard state species at the current T and P of the solution. More...

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

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

virtual doublereal	pressure () const
	Return the thermodynamic pressure (Pa). More...

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

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

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

virtual void	getEnthalpy_RT_ref (doublereal *hrt) const
	Returns the vector of nondimensional enthalpies of the reference state at the current temperature of the solution and the reference pressure for the species. More...

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

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

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

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

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

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

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

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

	ThermoPhase (const ThermoPhase &right)

ThermoPhase &	operator= (const ThermoPhase &right)

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

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

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

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

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

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

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

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

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

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

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

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

void	setElectricPotential (doublereal v)
	Set the electric potential of this phase (V). More...

doublereal	electricPotential () const
	Returns the electric potential of this phase (V). More...

virtual int	activityConvention () const
	This method returns the convention used in specification of the activities, of which there are currently two, molar- and molality-based conventions. More...

virtual int	standardStateConvention () const
	This method returns the convention used in specification of the standard state, of which there are currently two, temperature based, and variable pressure based. More...

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

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

virtual void	getLnActivityCoefficients (doublereal *lnac) const
	Get the array of non-dimensional molar-based ln activity coefficients at the current solution temperature, pressure, and solution concentration. More...

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

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

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

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

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

virtual void	getIntEnergy_RT_ref (doublereal *urt) const
	Returns the vector of nondimensional internal Energies of the reference state at the current temperature of the solution and the reference pressure for each species. More...

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

virtual void	setReferenceComposition (const doublereal *const x)
	Sets the reference composition. More...

virtual void	getReferenceComposition (doublereal *const x) const
	Gets the reference composition. More...

doublereal	enthalpy_mass () const
	Specific enthalpy. Units: J/kg. More...

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

virtual doublereal	critTemperature () const
	Critical temperature (K). More...

virtual doublereal	critPressure () const
	Critical pressure (Pa). More...

virtual doublereal	critVolume () const
	Critical volume (m3/kmol). More...

virtual doublereal	critCompressibility () const
	Critical compressibility (unitless). More...

virtual doublereal	critDensity () const
	Critical density (kg/m3). More...

virtual doublereal	satTemperature (doublereal p) const
	Return the saturation temperature given the pressure. More...

virtual doublereal	satPressure (doublereal t)
	Return the saturation pressure given the temperature. More...

virtual doublereal	vaporFraction () const
	Return the fraction of vapor at the current conditions. More...

virtual void	setState_Tsat (doublereal t, doublereal x)
	Set the state to a saturated system at a particular temperature. More...

virtual void	setState_Psat (doublereal p, doublereal x)
	Set the state to a saturated system at a particular pressure. More...

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

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

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

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

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

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

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

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

virtual void	installSlavePhases (XML_Node *phaseNode)
	Add in species from Slave phases. More...

virtual void	getParameters (int &n, doublereal *const c) const
	Get the equation of state parameters in a vector. More...

virtual void	invalidateCache ()
	Invalidate any cached values which are normally updated only when a change in state is detected. More...

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

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

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

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

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

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

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

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

	Phase (const Phase &right)

Phase &	operator= (const Phase &right)

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

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

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

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

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

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

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

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

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

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

doublereal	size (size_t k) const
	This routine returns the size of species k. More...

doublereal	charge (size_t k) const
	Dimensionless electrical charge of a single molecule of species k The charge is normalized by the the magnitude of the electron charge. More...

doublereal	chargeDensity () const
	Charge density [C/m^3]. More...

size_t	nDim () const
	Returns the number of spatial dimensions (1, 2, or 3) More...

void	setNDim (size_t ndim)
	Set the number of spatial dimensions (1, 2, or 3). More...

virtual bool	ready () const
	Returns a bool indicating whether the object is ready for use. More...

int	stateMFNumber () const
	Return the State Mole Fraction Number. More...

std::string	id () const
	Return the string id for the phase. More...

void	setID (const std::string &id)
	Set the string id for the phase. More...

std::string	name () const
	Return the name of the phase. More...

void	setName (const std::string &nm)
	Sets the string name for the phase. More...

std::string	elementName (size_t m) const
	Name of the element with index m. More...

size_t	elementIndex (const std::string &name) const
	Return the index of element named 'name'. More...

const std::vector< std::string > &	elementNames () const
	Return a read-only reference to the vector of element names. More...

doublereal	atomicWeight (size_t m) const
	Atomic weight of element m. More...

doublereal	entropyElement298 (size_t m) const
	Entropy of the element in its standard state at 298 K and 1 bar. More...

int	atomicNumber (size_t m) const
	Atomic number of element m. More...

int	elementType (size_t m) const
	Return the element constraint type Possible types include: More...

int	changeElementType (int m, int elem_type)
	Change the element type of the mth constraint Reassigns an element type. More...

const vector_fp &	atomicWeights () const
	Return a read-only reference to the vector of atomic weights. More...

size_t	nElements () const
	Number of elements. More...

void	checkElementIndex (size_t m) const
	Check that the specified element index is in range. More...

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

shared_ptr< Species >	species (const std::string &name) const
	Return the Species object for the named species. More...

shared_ptr< Species >	species (size_t k) const
	Return the Species object for species whose index is k. More...

void	ignoreUndefinedElements ()
	Set behavior when adding a species containing undefined elements to just skip the species. More...

void	addUndefinedElements ()
	Set behavior when adding a species containing undefined elements to add those elements to the phase. More...

void	throwUndefinedElements ()
	Set the behavior when adding a species containing undefined elements to throw an exception. More...

Protected Attributes
doublereal	m_n0
	Surface site density (kmol m-2) More...

doublereal	m_logn0
	log of the surface site density More...

doublereal	m_press
	Current value of the pressure (Pa) More...

vector_fp	m_h0
	Temporary storage for the reference state enthalpies. More...

vector_fp	m_s0
	Temporary storage for the reference state entropies. More...

vector_fp	m_cp0
	Temporary storage for the reference state heat capacities. More...

vector_fp	m_mu0
	Temporary storage for the reference state Gibbs energies. More...

vector_fp	m_work
	Temporary work array. More...

vector_fp	m_logsize
	vector storing the log of the size of each species. More...

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

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

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

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

bool	m_hasElementPotentials
	Boolean indicating whether there is a valid set of saved element potentials for this phase. More...

bool	m_chargeNeutralityNecessary
	Boolean indicating whether a charge neutrality condition is a necessity. More...

int	m_ssConvention
	Contains the standard state convention. More...

vector_fp	xMol_Ref
	Reference Mole Fraction Composition. More...

doublereal	m_tlast
	last value of the temperature processed by reference state More...

Protected Attributes inherited from Phase
ValueCache	m_cache
	Cached for saved calculations within each ThermoPhase. More...

size_t	m_kk
	Number of species in the phase. More...

size_t	m_ndim
	Dimensionality of the phase. More...

vector_fp	m_speciesComp
	Atomic composition of the species. More...

vector_fp	m_speciesSize
	Vector of species sizes. More...

vector_fp	m_speciesCharge
	Vector of species charges. length m_kk. More...

std::map< std::string, shared_ptr< Species > >	m_species

UndefElement::behavior	m_undefinedElementBehavior
	Flag determining behavior when adding species with an undefined element. More...

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

Additional Inherited Members
Protected Member Functions inherited from ThermoPhase
virtual void	getCsvReportData (std::vector< std::string > &names, std::vector< vector_fp > &data) const
	Fills `names` and `data` with the column names and species thermo properties to be included in the output of the reportCSV method. More...

Protected Member Functions inherited from Phase
void	setMolecularWeight (const int k, const double mw)
	Set the molecular weight of a single species to a given value. More...

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

Detailed Description

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

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

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:

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

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:

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

Instantiation of the Class

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

XML_Node *xc = get_XML_File("diamond.xml");
XML_Node * const xs = xc->findNameID("phase", "diamond_100");
ThermoPhase *diamond100TP_tp = newPhase(*xs);
SurfPhase *diamond100TP = dynamic_cast <SurfPhase *>(diamond100TP_tp);

or by the following constructor:

XML_Node *xc = get_XML_File("diamond.xml");
XML_Node * const xs = xc->findNameID("phase", "diamond_100");
SurfPhase *diamond100TP = new SurfPhase(*xs);

XML Example

An example of an XML Element named phase setting up a SurfPhase object named diamond_100 is given below.

<phase dim="2" id="diamond_100">
   <elementArray datasrc="elements.xml">H C</elementArray>
   <speciesArray datasrc="#species_data">c6HH c6H* c6*H c6** c6HM c6HM* c6*M c6B </speciesArray>
   <reactionArray datasrc="#reaction_data"/>
   <state>
      <temperature units="K">1200.0</temperature>
      <coverages>c6H*:0.1, c6HH:0.9</coverages>
   </state>
   <thermo model="Surface">
      <site_density units="mol/cm2">3e-09</site_density>
   </thermo>
   <kinetics model="Interface"/>
   <transport model="None"/>
   <phaseArray>
        gas_phase diamond_bulk
   </phaseArray>
</phase>

The model attribute, "Surface", on the thermo element identifies the phase as being a SurfPhase object.

Definition at line 143 of file SurfPhase.h.

Constructor & Destructor Documentation

◆ SurfPhase() [1/3]

SurfPhase ( doublereal n0 = 1.0 )

Constructor.

Parameters

n0	Site Density of the Surface Phase Units: kmol m-2.

Definition at line 23 of file SurfPhase.cpp.

References Phase::setNDim(), and SurfPhase::setSiteDensity().

Referenced by SurfPhase::duplMyselfAsThermoPhase().

◆ SurfPhase() [2/3]

SurfPhase	(	const std::string &	infile,
		const std::string &	id
	)

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

Parameters

infile	name of the input file
id	name of the phase id in the file. If this is blank, the first phase in the file is used.

Definition at line 30 of file SurfPhase.cpp.

References ThermoPhase::initThermoFile().

◆ SurfPhase() [3/3]

SurfPhase ( XML_Node & xmlphase )

Construct and initialize a SurfPhase ThermoPhase object directly from an XML database.

Parameters

xmlphase XML node pointing to a SurfPhase description

Definition at line 36 of file SurfPhase.cpp.

References Cantera::importPhase().

Member Function Documentation

◆ duplMyselfAsThermoPhase()

ThermoPhase * duplMyselfAsThermoPhase ( ) const

virtual

Duplication routine for objects which inherit from ThermoPhase.

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

These routines are basically wrappers around the derived copy constructor.

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

Reimplemented from ThermoPhase.

Reimplemented in EdgePhase.

Definition at line 67 of file SurfPhase.cpp.

References SurfPhase::SurfPhase().

◆ eosType()

virtual int eosType ( ) const

inlinevirtual

Equation of state type flag.

Redefine this to return cSurf, listed in mix_defs.h.

Deprecated:: To be removed after Cantera 2.3.

Reimplemented from ThermoPhase.

Reimplemented in EdgePhase.

Definition at line 178 of file SurfPhase.h.

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

◆ type()

virtual std::string type ( ) const

inlinevirtual

String indicating the thermodynamic model implemented.

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

Reimplemented from ThermoPhase.

Reimplemented in EdgePhase.

Definition at line 183 of file SurfPhase.h.

◆ enthalpy_mole()

doublereal enthalpy_mole ( ) const

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 72 of file SurfPhase.cpp.

References SurfPhase::_updateThermo(), SurfPhase::m_h0, SurfPhase::m_n0, and Phase::mean_X().

Referenced by SurfPhase::intEnergy_mole().

◆ intEnergy_mole()

doublereal intEnergy_mole ( ) const

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 81 of file SurfPhase.cpp.

References SurfPhase::enthalpy_mole().

◆ entropy_mole()

doublereal entropy_mole ( ) const

virtual

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

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

Reimplemented from ThermoPhase.

Definition at line 86 of file SurfPhase.cpp.

References SurfPhase::_updateThermo(), Phase::concentration(), Cantera::GasConstant, Phase::m_kk, SurfPhase::m_n0, SurfPhase::m_s0, Phase::moleFraction(), Phase::size(), and Cantera::SmallNumber.

◆ cp_mole()

doublereal cp_mole ( ) const

virtual

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

Reimplemented from ThermoPhase.

Definition at line 97 of file SurfPhase.cpp.

References SurfPhase::_updateThermo(), SurfPhase::m_cp0, and Phase::mean_X().

Referenced by SurfPhase::cv_mole().

◆ cv_mole()

doublereal cv_mole ( ) const

virtual

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

Reimplemented from ThermoPhase.

Definition at line 103 of file SurfPhase.cpp.

References SurfPhase::cp_mole().

◆ getChemPotentials()

void getChemPotentials ( doublereal * mu ) const

virtual

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

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 145 of file SurfPhase.cpp.

References SurfPhase::_updateThermo(), SurfPhase::getActivityConcentrations(), SurfPhase::logStandardConc(), Phase::m_kk, SurfPhase::m_mu0, SurfPhase::m_work, and ThermoPhase::RT().

◆ getPartialMolarEnthalpies()

void getPartialMolarEnthalpies ( doublereal * hbar ) const

virtual

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

Units (J/kmol)

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 108 of file SurfPhase.cpp.

References SurfPhase::getEnthalpy_RT(), Phase::m_kk, and ThermoPhase::RT().

◆ getPartialMolarEntropies()

void getPartialMolarEntropies ( doublereal * sbar ) const

virtual

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

Units: J/kmol/K.

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 116 of file SurfPhase.cpp.

References Cantera::GasConstant, SurfPhase::getEntropy_R(), and Phase::m_kk.

◆ getPartialMolarCp()

void getPartialMolarCp ( doublereal * cpbar ) const

virtual

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

Units: J/kmol/K

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 124 of file SurfPhase.cpp.

References Cantera::GasConstant, SurfPhase::getCp_R(), and Phase::m_kk.

◆ getPartialMolarVolumes()

void getPartialMolarVolumes ( doublereal * vbar ) const

virtual

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

Units: m^3/kmol.

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 134 of file SurfPhase.cpp.

References SurfPhase::getStandardVolumes().

◆ getStandardChemPotentials()

void getStandardChemPotentials ( doublereal * mu ) const

virtual

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

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

Parameters

mu	Output vector of chemical potentials. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 139 of file SurfPhase.cpp.

References SurfPhase::_updateThermo(), and SurfPhase::m_mu0.

◆ getActivityConcentrations()

void getActivityConcentrations ( doublereal * c ) const

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 155 of file SurfPhase.cpp.

Referenced by SurfPhase::getChemPotentials().

◆ standardConcentration()

doublereal standardConcentration ( size_t k = 0 ) const

virtual

Return the standard concentration for the kth species.

The standard concentration \( C^0_k \) used to normalize the activity (i.e., 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: Returns the standard Concentration in units of m3 kmol-1.

Reimplemented from ThermoPhase.

Definition at line 160 of file SurfPhase.cpp.

References SurfPhase::m_n0, and Phase::size().

Referenced by SurfPhase::getStandardVolumes().

◆ logStandardConc()

doublereal logStandardConc ( size_t k = 0 ) const

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 165 of file SurfPhase.cpp.

References SurfPhase::m_logn0, and SurfPhase::m_logsize.

Referenced by SurfPhase::getChemPotentials().

◆ setParameters()

void setParameters	(	int	n,
		doublereal *const	c
	)

virtual

Set the equation of state parameters from the argument list.

Set equation of state parameters.

Parameters

n	number of parameters. Must be one
c	array of n coefficients c[0] = The site density (kmol m-2)

Reimplemented from ThermoPhase.

Definition at line 170 of file SurfPhase.cpp.

◆ setParametersFromXML()

void setParametersFromXML ( const XML_Node & thermoData )

virtual

Set the Equation-of-State parameters by reading an XML Node Input.

The Equation-of-State data consists of one item, the site density.

Parameters

thermoData Reference to an XML_Node named thermo containing the equation-of-state data. The XML_Node is within the phase XML_Node describing the SurfPhase object.

An example of the contents of the thermoData XML_Node is provided below. The units attribute is used to supply the units of the site density in any convenient form. Internally it is changed into MKS form.

<thermo model="Surface">
   <site_density units="mol/cm2"> 3e-09 </site_density>
</thermo>

Reimplemented from ThermoPhase.

Reimplemented in EdgePhase.

Definition at line 337 of file SurfPhase.cpp.

References XML_Node::_require(), Cantera::getFloat(), and SurfPhase::setSiteDensity().

◆ addSpecies()

bool addSpecies ( shared_ptr< Species > spec )

virtual

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

Reimplemented from ThermoPhase.

Definition at line 237 of file SurfPhase.cpp.

References ThermoPhase::addSpecies(), SurfPhase::m_cp0, SurfPhase::m_h0, Phase::m_kk, SurfPhase::m_logsize, SurfPhase::m_mu0, SurfPhase::m_s0, SurfPhase::m_work, SurfPhase::setCoverages(), and Phase::size().

◆ setStateFromXML()

void setStateFromXML ( const XML_Node & state )

virtual

Set the initial state of the Surface Phase from an XML_Node.

State variables that can be set by this routine are the temperature and the surface site coverages.

Parameters

state XML_Node containing the state information

An example of the XML code block is given below.

<state>
   <temperature units="K">1200.0</temperature>
   <coverages>c6H*:0.1, c6HH:0.9</coverages>
</state>

Reimplemented from ThermoPhase.

Definition at line 344 of file SurfPhase.cpp.

References Cantera::getChildValue(), Cantera::getOptionalFloat(), XML_Node::hasChild(), SurfPhase::setCoveragesByName(), and Phase::setTemperature().

◆ siteDensity()

doublereal siteDensity ( )

inline

Returns the site density.

Site density kmol m-2

Definition at line 327 of file SurfPhase.h.

References SurfPhase::m_n0.

Referenced by ReactingSurf1D::eval().

◆ setSiteDensity()

void setSiteDensity ( doublereal 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 255 of file SurfPhase.cpp.

References SurfPhase::m_logn0, and SurfPhase::m_n0.

Referenced by EdgePhase::setParametersFromXML(), SurfPhase::setParametersFromXML(), and SurfPhase::SurfPhase().

◆ getGibbs_RT()

void getGibbs_RT ( doublereal * grt ) const

virtual

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 185 of file SurfPhase.cpp.

References SurfPhase::_updateThermo(), SurfPhase::m_mu0, ThermoPhase::RT(), and Cantera::scale().

Referenced by SurfPhase::getGibbs_RT_ref().

◆ getEnthalpy_RT()

void getEnthalpy_RT ( doublereal * hrt ) const

virtual

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 191 of file SurfPhase.cpp.

References SurfPhase::_updateThermo(), SurfPhase::m_h0, ThermoPhase::RT(), and Cantera::scale().

Referenced by SurfPhase::getEnthalpy_RT_ref(), and SurfPhase::getPartialMolarEnthalpies().

◆ getEntropy_R()

void getEntropy_R ( doublereal * sr ) const

virtual

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 197 of file SurfPhase.cpp.

References SurfPhase::_updateThermo(), Cantera::GasConstant, SurfPhase::m_s0, and Cantera::scale().

Referenced by SurfPhase::getEntropy_R_ref(), and SurfPhase::getPartialMolarEntropies().

◆ getCp_R()

void getCp_R ( doublereal * cpr ) const

virtual

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 203 of file SurfPhase.cpp.

References SurfPhase::_updateThermo(), Cantera::GasConstant, SurfPhase::m_cp0, and Cantera::scale().

Referenced by SurfPhase::getCp_R_ref(), and SurfPhase::getPartialMolarCp().

◆ getStandardVolumes()

void getStandardVolumes ( doublereal * vol ) const

virtual

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

units = m^3 / kmol

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 209 of file SurfPhase.cpp.

References SurfPhase::_updateThermo(), Phase::m_kk, and SurfPhase::standardConcentration().

Referenced by SurfPhase::getPartialMolarVolumes().

◆ pressure()

virtual doublereal pressure ( ) const

inlinevirtual

Return the thermodynamic pressure (Pa).

Reimplemented from ThermoPhase.

Definition at line 344 of file SurfPhase.h.

References SurfPhase::m_press.

◆ setPressure()

virtual void setPressure ( doublereal p )

inlinevirtual

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

Parameters

p	input Pressure (Pa)

Reimplemented from ThermoPhase.

Definition at line 353 of file SurfPhase.h.

References SurfPhase::m_press.

◆ getPureGibbs()

void getPureGibbs ( doublereal * gpure ) const

virtual

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

Units are Joules/kmol

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 179 of file SurfPhase.cpp.

References SurfPhase::_updateThermo(), and SurfPhase::m_mu0.

◆ getGibbs_RT_ref()

void getGibbs_RT_ref ( doublereal * grt ) const

virtual

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 217 of file SurfPhase.cpp.

References SurfPhase::getGibbs_RT().

◆ getEnthalpy_RT_ref()

void getEnthalpy_RT_ref ( doublereal * hrt ) const

virtual

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 222 of file SurfPhase.cpp.

References SurfPhase::getEnthalpy_RT().

◆ getEntropy_R_ref()

void getEntropy_R_ref ( doublereal * er ) const

virtual

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 227 of file SurfPhase.cpp.

References SurfPhase::getEntropy_R().

◆ getCp_R_ref()

void getCp_R_ref ( doublereal * cprt ) const

virtual

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 232 of file SurfPhase.cpp.

References SurfPhase::getCp_R().

◆ setCoverages()

void setCoverages ( const doublereal * 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 265 of file SurfPhase.cpp.

References Phase::m_kk, SurfPhase::m_n0, SurfPhase::m_work, Phase::setConcentrations(), and Phase::size().

Referenced by SurfPhase::addSpecies(), ReactingSurf1D::resetBadValues(), and ReactingSurf1D::restore().

◆ setCoveragesNoNorm()

void setCoveragesNoNorm ( const doublereal * 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 282 of file SurfPhase.cpp.

References Phase::m_kk, SurfPhase::m_n0, SurfPhase::m_work, Phase::setConcentrationsNoNorm(), and Phase::size().

Referenced by ReactingSurf1D::eval().

◆ setCoveragesByName() [1/2]

void setCoveragesByName ( const std::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 298 of file SurfPhase.cpp.

References Cantera::parseCompString(), and Phase::speciesNames().

Referenced by SurfPhase::setStateFromXML().

◆ setCoveragesByName() [2/2]

void setCoveragesByName ( const compositionMap & cov )

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

Definition at line 303 of file SurfPhase.cpp.

References Phase::m_kk.

◆ getCoverages()

void getCoverages ( doublereal * 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 290 of file SurfPhase.cpp.

References Phase::getConcentrations(), Phase::m_kk, SurfPhase::m_n0, and Phase::size().

Referenced by ReactingSurf1D::_getInitialSoln(), InterfaceKinetics::_update_rates_T(), and ReactingSurf1D::resetBadValues().

◆ _updateThermo()

void _updateThermo ( bool force = false ) const

private

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 321 of file SurfPhase.cpp.

References Cantera::GasConstant, SurfPhase::m_cp0, SurfPhase::m_h0, Phase::m_kk, SurfPhase::m_mu0, SurfPhase::m_s0, ThermoPhase::m_spthermo, ThermoPhase::m_tlast, Phase::temperature(), and MultiSpeciesThermo::update().

Referenced by SurfPhase::cp_mole(), SurfPhase::enthalpy_mole(), SurfPhase::entropy_mole(), SurfPhase::getChemPotentials(), SurfPhase::getCp_R(), SurfPhase::getEnthalpy_RT(), SurfPhase::getEntropy_R(), SurfPhase::getGibbs_RT(), SurfPhase::getPureGibbs(), SurfPhase::getStandardChemPotentials(), and SurfPhase::getStandardVolumes().

Member Data Documentation

◆ m_n0

doublereal m_n0

protected

Surface site density (kmol m-2)

Definition at line 409 of file SurfPhase.h.

Referenced by SurfPhase::enthalpy_mole(), SurfPhase::entropy_mole(), SurfPhase::getCoverages(), SurfPhase::setCoverages(), SurfPhase::setCoveragesNoNorm(), SurfPhase::setSiteDensity(), SurfPhase::siteDensity(), and SurfPhase::standardConcentration().

◆ m_logn0

doublereal m_logn0

protected

log of the surface site density

Definition at line 412 of file SurfPhase.h.

Referenced by SurfPhase::logStandardConc(), and SurfPhase::setSiteDensity().

◆ m_press

doublereal m_press

protected

Current value of the pressure (Pa)

Definition at line 415 of file SurfPhase.h.

Referenced by SurfPhase::pressure(), and SurfPhase::setPressure().

◆ m_h0

vector_fp m_h0

mutableprotected

Temporary storage for the reference state enthalpies.

Definition at line 418 of file SurfPhase.h.

Referenced by SurfPhase::_updateThermo(), SurfPhase::addSpecies(), SurfPhase::enthalpy_mole(), and SurfPhase::getEnthalpy_RT().

◆ m_s0

vector_fp m_s0

mutableprotected

Temporary storage for the reference state entropies.

Definition at line 421 of file SurfPhase.h.

Referenced by SurfPhase::_updateThermo(), SurfPhase::addSpecies(), SurfPhase::entropy_mole(), and SurfPhase::getEntropy_R().

◆ m_cp0

vector_fp m_cp0

mutableprotected

Temporary storage for the reference state heat capacities.

Definition at line 424 of file SurfPhase.h.

Referenced by SurfPhase::_updateThermo(), SurfPhase::addSpecies(), SurfPhase::cp_mole(), and SurfPhase::getCp_R().

◆ m_mu0

vector_fp m_mu0

mutableprotected

Temporary storage for the reference state Gibbs energies.

Definition at line 427 of file SurfPhase.h.

Referenced by SurfPhase::_updateThermo(), SurfPhase::addSpecies(), SurfPhase::getChemPotentials(), SurfPhase::getGibbs_RT(), SurfPhase::getPureGibbs(), and SurfPhase::getStandardChemPotentials().

◆ m_work

vector_fp m_work

mutableprotected

Temporary work array.

Definition at line 430 of file SurfPhase.h.

Referenced by SurfPhase::addSpecies(), SurfPhase::getChemPotentials(), SurfPhase::setCoverages(), and SurfPhase::setCoveragesNoNorm().

◆ m_logsize

vector_fp m_logsize

mutableprotected

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 437 of file SurfPhase.h.

Referenced by SurfPhase::addSpecies(), and SurfPhase::logStandardConc().

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

Public Member Functions

Protected Attributes

Private Member Functions

Additional Inherited Members

Detailed Description

Specification of Species Standard State Properties

Specification of Solution Thermodynamic Properties

Application within Kinetics Managers

Instantiation of the Class

XML Example

Constructor & Destructor Documentation

◆ SurfPhase() [1/3]

◆ SurfPhase() [2/3]

◆ SurfPhase() [3/3]

Member Function Documentation

◆ duplMyselfAsThermoPhase()

◆ eosType()

◆ type()

◆ enthalpy_mole()

◆ intEnergy_mole()

◆ entropy_mole()

◆ cp_mole()

◆ cv_mole()

◆ getChemPotentials()

◆ getPartialMolarEnthalpies()

◆ getPartialMolarEntropies()

◆ getPartialMolarCp()

◆ getPartialMolarVolumes()

◆ getStandardChemPotentials()

◆ getActivityConcentrations()

◆ standardConcentration()

◆ logStandardConc()

◆ setParameters()

◆ setParametersFromXML()

◆ addSpecies()

◆ setStateFromXML()

◆ siteDensity()

◆ setSiteDensity()

◆ getGibbs_RT()

◆ getEnthalpy_RT()

◆ getEntropy_R()

◆ getCp_R()

◆ getStandardVolumes()

◆ pressure()

◆ setPressure()

◆ getPureGibbs()

◆ getGibbs_RT_ref()

◆ getEnthalpy_RT_ref()

◆ getEntropy_R_ref()

◆ getCp_R_ref()

◆ setCoverages()

◆ setCoveragesNoNorm()

◆ setCoveragesByName() [1/2]

◆ setCoveragesByName() [2/2]

◆ getCoverages()

◆ _updateThermo()

Member Data Documentation

◆ m_n0

◆ m_logn0

◆ m_press

◆ m_h0

◆ m_s0

◆ m_cp0

◆ m_mu0

◆ m_work

◆ m_logsize