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

#include <LatticePhase.h>

Inheritance diagram for LatticePhase:

Collaboration diagram for LatticePhase:

Public Member Functions
	LatticePhase ()
	Base Empty constructor. More...

	LatticePhase (const LatticePhase &right)

LatticePhase &	operator= (const LatticePhase &right)

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

	LatticePhase (const std::string &inputFile, const std::string &id="")
	Full constructor for a lattice phase. More...

	LatticePhase (XML_Node &phaseRef, const std::string &id="")
	Full constructor for a water phase. More...

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

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

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

virtual doublereal	entropy_mole () const
	Molar entropy of the solution. Units: J/kmol/K. More...

virtual doublereal	cp_mole () const
	Molar heat capacity at constant pressure of the solution. More...

virtual doublereal	cv_mole () const
	Molar heat capacity at constant volume of the solution. More...

Mechanical Equation of State Properties
virtual doublereal	pressure () const
	In this equation of state implementation, the density is a function only of the mole fractions. More...

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

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

Activities, Standard States, and Activity Concentrations
virtual void	getActivityConcentrations (doublereal *c) const
	The activity \(a_k\) of a species in solution is related to the chemical potential by \[ \mu_k = \mu_k^0(T) + \hat R T \log a_k. \] The quantity \(\mu_k^0(T,P)\) is the chemical potential at unit activity, which depends only on temperature and the pressure. 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	getActivityCoefficients (doublereal *ac) const
	Get the array of non-dimensional activity coefficients at the current solution temperature, pressure, and solution concentration. More...

Partial Molar Properties of the Solution
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
	Returns an array of partial molar Heat Capacities at constant pressure of the species in the solution. 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 *mu) 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	getPureGibbs (doublereal *gpure) const
	Get the Gibbs functions for the standard state of the species at the current T and P of the solution. More...

Properties of the Standard State of the Species in the Solution
virtual void	getEnthalpy_RT (doublereal *hrt) const
	Get the nondimensional Enthalpy functions for the species standard states 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 species standard states at the current T and P of the solution. More...

virtual void	getGibbs_RT (doublereal *grt) const
	Get the nondimensional Gibbs functions for the species standard states 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...

Thermodynamic Values for the Species Reference States
const vector_fp &	enthalpy_RT_ref () const

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

const vector_fp &	entropy_R_ref () const
	Returns a reference to the dimensionless reference state Entropy vector. More...

const vector_fp &	cp_R_ref () const
	Returns a reference to the dimensionless reference state Heat Capacity vector. More...

Utilities for Initialization of the Object
virtual bool	addSpecies (shared_ptr< Species > spec)

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

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

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

virtual void	setParametersFromXML (const XML_Node &eosdata)
	Set equation of state parameter values from XML entries. 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	intEnergy_mole () const
	Molar internal energy. Units: J/kmol. 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	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	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	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	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...

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	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	setStateFromXML (const XML_Node &state)
	Set the initial state of the phase to the conditions specified in the state XML element. 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 Member Functions
virtual void	compositionChanged ()
	Apply changes to the state which are needed after the composition changes. More...

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...

Protected Attributes
doublereal	m_Pref
	Reference state pressure. More...

doublereal	m_Pcurrent
	The current pressure. More...

vector_fp	m_h0_RT
	Reference state enthalpies / RT. More...

vector_fp	m_cp0_R
	Temporary storage for the reference state heat capacities. More...

vector_fp	m_g0_RT
	Temporary storage for the reference state Gibbs energies. More...

vector_fp	m_s0_R
	Temporary storage for the reference state entropies at the current temperature. More...

std::string	m_vacancy
	String name for the species which represents a vacancy in the lattice. More...

vector_fp	m_speciesMolarVolume
	Vector of molar volumes for each species in the solution. More...

doublereal	m_site_density
	Site Density of the lattice solid. 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 () const
	Update the species reference state thermodynamic functions. More...

Detailed Description

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

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

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

Specification of Species Standard State Properties

It is assumed that the reference state thermodynamics may be obtained by a pointer to a populated species thermodynamic property manager class (see ThermoPhase::m_spthermo). However, how to relate pressure changes to the reference state thermodynamics is within this class.

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

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

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

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

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

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

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

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

Specification of Solution Thermodynamic Properties

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

\[ a_k = X_k , \]

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

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

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

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

The partial molar enthalpy for species k is

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

The partial molar Internal Energy for species k is

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

The partial molar Heat Capacity for species k is

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

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

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

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

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

Application within Kinetics Managers

\( C^a_k\) are defined such that \( C^a_k = a_k = X_k \). \( C^s_k \), the standard concentration, is defined to be equal to one. \( a_k \) are activities used in the thermodynamic functions. These activity (or generalized) concentrations are used by kinetics manager classes to compute the forward and reverse rates of elementary reactions. The activity concentration, \( C^a_k \), is given by the following expression.

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

The standard concentration for species k is identically one

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

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

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

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

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

\( K_a^{o,1} \) is the dimensionless form of the equilibrium constant, associated with the pressure dependent standard states \( \mu^o_l(T,P) \) and their associated activities, \( a_l \), repeated here:

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

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

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

Kinetics managers will calculate the concentration equilibrium constant, \( K_c \), using the second and third part of the above expression as a definition for the concentration equilibrium constant.

Instantiation of the Class

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

XML_Node *xc = get_XML_File("O_lattice_SiO2.xml");
XML_Node * const xs = xc->findNameID("phase", "O_lattice_SiO2");
ThermoPhase *tp = newPhase(*xs);
LatticePhase *o_lattice = dynamic_cast <LatticPhase *>(tp);

or by the following constructor:

XML_Node *xc = get_XML_File("O_lattice_SiO2.xml");
XML_Node * const xs = xc->findNameID("phase", "O_lattice_SiO2");
LatticePhase *o_lattice = new LatticePhase(*xs);

The XML file used in this example is listed in the next section

XML Example

An example of an XML Element named phase setting up a LatticePhase object named "O_lattice_SiO2" is given below.

<!--     phase O_lattice_SiO2      -->
  <phase dim="3" id="O_lattice_SiO2">
    <elementArray datasrc="elements.xml"> Si  H  He </elementArray>
    <speciesArray datasrc="#species_data">
      O_O  Vac_O
    </speciesArray>
    <reactionArray datasrc="#reaction_data"/>
    <thermo model="Lattice">
      <site_density> 73.159 </site_density>
      <vacancy_species>  Vac_O </vacancy_species>
    </thermo>
    <kinetics model="BulkKinetics"/>
    <transport model="None"/>
 </phase>

The model attribute "Lattice" of the thermo XML element identifies the phase as being of the type handled by the LatticePhase object.

Definition at line 232 of file LatticePhase.h.

Constructor & Destructor Documentation

◆ LatticePhase() [1/3]

LatticePhase ( )

Base Empty constructor.

Definition at line 21 of file LatticePhase.cpp.

Referenced by LatticePhase::duplMyselfAsThermoPhase().

◆ LatticePhase() [2/3]

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

Full constructor for a lattice phase.

Parameters

inputFile	String name of the input file
id	string id of the phase name

Definition at line 55 of file LatticePhase.cpp.

References ThermoPhase::initThermoFile().

◆ LatticePhase() [3/3]

LatticePhase	(	XML_Node &	phaseRef,
		const std::string &	id = `""`
	)

Full constructor for a water phase.

Parameters

phaseRef	XML node referencing the lattice phase.
id	string id of the phase name

Definition at line 60 of file LatticePhase.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.

Definition at line 65 of file LatticePhase.cpp.

References LatticePhase::LatticePhase().

◆ eosType()

virtual int eosType ( ) const

inlinevirtual

Equation of state flag.

Returns the value cLattice

Deprecated:: To be removed after Cantera 2.3.

Reimplemented from ThermoPhase.

Definition at line 258 of file LatticePhase.h.

References 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.

Definition at line 263 of file LatticePhase.h.

◆ enthalpy_mole()

doublereal enthalpy_mole ( ) const

virtual

Return the Molar Enthalpy. Units: J/kmol.

For an ideal solution,

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

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

See also: MultiSpeciesThermo

Reimplemented from ThermoPhase.

Definition at line 70 of file LatticePhase.cpp.

References LatticePhase::m_Pref, Phase::mean_X(), Phase::molarDensity(), LatticePhase::pressure(), and ThermoPhase::RT().

◆ entropy_mole()

doublereal entropy_mole ( ) const

virtual

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

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

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

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

Units: J/kmol/K.

See also: MultiSpeciesThermo

Reimplemented from ThermoPhase.

Definition at line 76 of file LatticePhase.cpp.

References LatticePhase::entropy_R_ref(), Cantera::GasConstant, Phase::mean_X(), and Phase::sum_xlogx().

◆ cp_mole()

doublereal cp_mole ( ) const

virtual

Molar heat capacity at constant pressure of the solution.

Units: J/kmol/K.

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

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

The heat capacity is independent of pressure. The reference-state pure- species heat capacities \( \hat c^0_{p,k}(T) \) are computed by the species thermodynamic property manager.

See also: MultiSpeciesThermo

Reimplemented from ThermoPhase.

Definition at line 81 of file LatticePhase.cpp.

References LatticePhase::cp_R_ref(), Cantera::GasConstant, and Phase::mean_X().

Referenced by LatticePhase::cv_mole().

◆ cv_mole()

doublereal cv_mole ( ) const

virtual

Molar heat capacity at constant volume of the solution.

Units: J/kmol/K.

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

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

The two heat capacities are equal.

Reimplemented from ThermoPhase.

Definition at line 86 of file LatticePhase.cpp.

References LatticePhase::cp_mole().

◆ pressure()

virtual doublereal pressure ( ) const

inlinevirtual

In this equation of state implementation, the density is a function only of the mole fractions.

Therefore, it can't be an independent variable. Instead, the pressure is used as the independent variable. Functions which try to set the thermodynamic state by calling setDensity() may cause an exception to be thrown.Pressure. Units: Pa.

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

Reimplemented from ThermoPhase.

Definition at line 349 of file LatticePhase.h.

References LatticePhase::m_Pcurrent.

Referenced by LatticePhase::enthalpy_mole().

◆ setPressure()

void setPressure ( doublereal p )

virtual

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

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

Parameters

p	Input Pressure (Pa)

Reimplemented from ThermoPhase.

Definition at line 97 of file LatticePhase.cpp.

References LatticePhase::calcDensity(), and LatticePhase::m_Pcurrent.

◆ calcDensity()

doublereal calcDensity ( )

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

The formula for this is

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

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

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

Definition at line 91 of file LatticePhase.cpp.

References LatticePhase::m_site_density, Phase::meanMolecularWeight(), and Phase::setMolarDensity().

Referenced by LatticePhase::compositionChanged(), and LatticePhase::setPressure().

◆ getActivityConcentrations()

void getActivityConcentrations ( doublereal * c ) const

virtual

The activity \(a_k\) of a species in solution is related to the chemical potential by

\[ \mu_k = \mu_k^0(T) + \hat R T \log a_k. \]

The quantity \(\mu_k^0(T,P)\) is the chemical potential at unit activity, which depends only on temperature and the pressure.

Activity is assumed to be molality-based here.

Reimplemented from ThermoPhase.

Definition at line 109 of file LatticePhase.cpp.

◆ 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 use

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

Parameters

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

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

Parameters

k	Species index

Reimplemented from ThermoPhase.

Definition at line 121 of file LatticePhase.cpp.

◆ 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 126 of file LatticePhase.cpp.

◆ getActivityCoefficients()

void getActivityCoefficients ( doublereal * ac ) const

virtual

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

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

Parameters

ac	Output vector of activity coefficients. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 114 of file LatticePhase.cpp.

References Phase::m_kk.

◆ 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 solid solution at the current temperature, pressure and mole fraction of the solid solution.

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 131 of file LatticePhase.cpp.

References LatticePhase::gibbs_RT_ref(), Phase::m_kk, LatticePhase::m_Pcurrent, LatticePhase::m_Pref, LatticePhase::m_speciesMolarVolume, Phase::moleFraction(), ThermoPhase::RT(), and Cantera::SmallNumber.

◆ getPartialMolarEnthalpies()

void getPartialMolarEnthalpies ( doublereal * hbar ) const

virtual

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

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

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

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

See also: MultiSpeciesThermo

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 142 of file LatticePhase.cpp.

References ThermoPhase::RT(), and Cantera::scale().

◆ getPartialMolarEntropies()

void getPartialMolarEntropies ( doublereal * sbar ) const

virtual

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

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

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

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

See also: MultiSpeciesThermo

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 148 of file LatticePhase.cpp.

References LatticePhase::entropy_R_ref(), Cantera::GasConstant, Phase::m_kk, Phase::moleFraction(), and Cantera::SmallNumber.

◆ getPartialMolarCp()

void getPartialMolarCp ( doublereal * cpbar ) const

virtual

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

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 157 of file LatticePhase.cpp.

References Cantera::GasConstant, LatticePhase::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 165 of file LatticePhase.cpp.

References LatticePhase::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 170 of file LatticePhase.cpp.

References LatticePhase::gibbs_RT_ref(), ThermoPhase::RT(), and Cantera::scale().

◆ 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 176 of file LatticePhase.cpp.

References LatticePhase::gibbs_RT_ref(), Phase::m_kk, LatticePhase::m_Pcurrent, LatticePhase::m_Pref, LatticePhase::m_speciesMolarVolume, and ThermoPhase::RT().

◆ getEnthalpy_RT()

void getEnthalpy_RT ( doublereal * hrt ) const

virtual

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

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

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

The reference state thermodynamics is obtained by a pointer to a populated species thermodynamic property manager class (see ThermoPhase::m_spthermo). How to relate pressure changes to the reference state thermodynamics is resolved at this level.

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 185 of file LatticePhase.cpp.

References Phase::m_kk, LatticePhase::m_Pcurrent, LatticePhase::m_Pref, LatticePhase::m_speciesMolarVolume, and ThermoPhase::RT().

◆ getEntropy_R()

void getEntropy_R ( doublereal * sr ) const

virtual

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

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

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

The reference state thermodynamics is obtained by a pointer to a populated species thermodynamic property manager class (see ThermoPhase::m_spthermo). How to relate pressure changes to the reference state thermodynamics is resolved at this level.

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 194 of file LatticePhase.cpp.

References LatticePhase::entropy_R_ref().

◆ getGibbs_RT()

void getGibbs_RT ( doublereal * grt ) const

virtual

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

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

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 200 of file LatticePhase.cpp.

References LatticePhase::gibbs_RT_ref(), Phase::m_kk, LatticePhase::m_Pcurrent, LatticePhase::m_Pref, LatticePhase::m_speciesMolarVolume, and ThermoPhase::RT().

◆ 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.

The heat capacity of the standard state is independent of pressure

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

The reference state thermodynamics is obtained by a pointer to a populated species thermodynamic property manager class (see ThermoPhase::m_spthermo). How to relate pressure changes to the reference state thermodynamics is resolved at this level.

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 217 of file LatticePhase.cpp.

References LatticePhase::cp_R_ref().

Referenced by LatticePhase::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 223 of file LatticePhase.cpp.

References LatticePhase::m_speciesMolarVolume.

Referenced by LatticePhase::getPartialMolarVolumes().

◆ gibbs_RT_ref()

const vector_fp & gibbs_RT_ref ( ) const

Returns a reference to the dimensionless reference state Gibbs free energy vector.

This function is part of the layer that checks/recalculates the reference state thermo functions.

Definition at line 234 of file LatticePhase.cpp.

References LatticePhase::_updateThermo(), and LatticePhase::m_g0_RT.

Referenced by LatticePhase::getChemPotentials(), LatticePhase::getGibbs_RT(), LatticePhase::getPureGibbs(), and LatticePhase::getStandardChemPotentials().

◆ 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 240 of file LatticePhase.cpp.

References LatticePhase::_updateThermo(), LatticePhase::m_g0_RT, and Phase::m_kk.

Referenced by LatticePhase::getGibbs_ref().

◆ getGibbs_ref()

void getGibbs_ref ( doublereal * g ) const

virtual

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

Parameters

g	Output vector containing the reference state Gibbs Free energies. Length: m_kk. Units: J/kmol.

Reimplemented from ThermoPhase.

Definition at line 209 of file LatticePhase.cpp.

References LatticePhase::getGibbs_RT_ref(), Phase::m_kk, and ThermoPhase::RT().

◆ entropy_R_ref()

const vector_fp & entropy_R_ref ( ) const

Returns a reference to the dimensionless reference state Entropy vector.

This function is part of the layer that checks/recalculates the reference state thermo functions.

Definition at line 248 of file LatticePhase.cpp.

References LatticePhase::_updateThermo(), and LatticePhase::m_s0_R.

Referenced by LatticePhase::entropy_mole(), LatticePhase::getEntropy_R(), and LatticePhase::getPartialMolarEntropies().

◆ cp_R_ref()

const vector_fp & cp_R_ref ( ) const

Returns a reference to the dimensionless reference state Heat Capacity vector.

This function is part of the layer that checks/recalculates the reference state thermo functions.

Definition at line 254 of file LatticePhase.cpp.

References LatticePhase::_updateThermo(), and LatticePhase::m_cp0_R.

Referenced by LatticePhase::cp_mole(), and LatticePhase::getCp_R().

◆ 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 260 of file LatticePhase.cpp.

References ThermoPhase::addSpecies(), LatticePhase::m_cp0_R, LatticePhase::m_g0_RT, LatticePhase::m_h0_RT, Phase::m_kk, LatticePhase::m_Pref, LatticePhase::m_s0_R, LatticePhase::m_speciesMolarVolume, and ThermoPhase::refPressure().

◆ initThermoXML()

void initThermoXML	(	XML_Node &	phaseNode,
		const std::string &	id
	)

virtual

Import and initialize a ThermoPhase object using an XML tree.

Here we read extra information about the XML description of a phase. Regular information about elements and species and their reference state thermodynamic information have already been read at this point. For example, we do not need to call this function for ideal gas equations of state. This function is called from importPhase() after the elements and the species are initialized with default ideal solution level data.

The default implementation in ThermoPhase calls the virtual function initThermo() and then sets the "state" of the phase by looking for an XML element named "state", and then interpreting its contents by calling the virtual function setStateFromXML().

Parameters

phaseNode	This object must be the phase node of a complete XML tree description of the phase, including all of the species data. In other words while "phase" must point to an XML phase object, it must have sibling nodes "speciesData" that describe the species in the phase.
id	ID of the phase. If nonnull, a check is done to see if phaseNode is pointing to the phase with the correct id.

Reimplemented from ThermoPhase.

Definition at line 276 of file LatticePhase.cpp.

References XML_Node::child(), XML_Node::findByAttr(), XML_Node::findByName(), Cantera::get_XML_NameID(), Cantera::getFloat(), XML_Node::hasChild(), XML_Node::id(), ThermoPhase::initThermoXML(), Phase::m_kk, LatticePhase::m_site_density, LatticePhase::m_speciesMolarVolume, XML_Node::root(), and Phase::speciesName().

◆ 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 bulk lattice density (kmol m-3)

Reimplemented from ThermoPhase.

Definition at line 329 of file LatticePhase.cpp.

◆ getParameters()

void getParameters	(	int &	n,
		doublereal *const	c
	)		const

virtual

Get the equation of state parameters in a vector.

Parameters

n	number of parameters
c	array of n coefficients

For this phase:

n = 1
c[0] = molar density of phase [ kmol/m^3 ]

Reimplemented from ThermoPhase.

Definition at line 335 of file LatticePhase.cpp.

◆ setParametersFromXML()

void setParametersFromXML ( const XML_Node & eosdata )

virtual

Set equation of state parameter values from XML entries.

This method is called by function importPhase() when processing a phase definition in an input file. It should be overloaded in subclasses to set any parameters that are specific to that particular phase model. Note, this method is called before the phase is initialized with elements and/or species.

For this phase, the molar density of the phase is specified in this block, and is a required parameter.

Parameters

eosdata An XML_Node object corresponding to the "thermo" entry for this phase in the input file.

eosdata points to the thermo block, and looks like this:

<phase id="O_lattice_SiO2" >
  <thermo model="Lattice">
    <site_density units="kmol/m^3"> 73.159 </site_density>
    <vacancy_species> "O_vacancy"  </vacancy_species>
  </thermo>
</phase>

Reimplemented from ThermoPhase.

Definition at line 341 of file LatticePhase.cpp.

References XML_Node::_require(), Cantera::getChildValue(), Cantera::getFloat(), LatticePhase::m_site_density, and LatticePhase::m_vacancy.

◆ compositionChanged()

void compositionChanged ( )

protectedvirtual

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 103 of file LatticePhase.cpp.

References LatticePhase::calcDensity(), and Phase::compositionChanged().

◆ _updateThermo()

void _updateThermo ( ) const

private

Update the species reference state thermodynamic functions.

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

Definition at line 316 of file LatticePhase.cpp.

References LatticePhase::m_cp0_R, LatticePhase::m_g0_RT, LatticePhase::m_h0_RT, Phase::m_kk, LatticePhase::m_s0_R, ThermoPhase::m_spthermo, ThermoPhase::m_tlast, Phase::temperature(), and MultiSpeciesThermo::update().

Referenced by LatticePhase::cp_R_ref(), LatticePhase::entropy_R_ref(), LatticePhase::getGibbs_RT_ref(), and LatticePhase::gibbs_RT_ref().

Member Data Documentation

◆ m_Pref

doublereal m_Pref

protected

Reference state pressure.

Definition at line 676 of file LatticePhase.h.

Referenced by LatticePhase::addSpecies(), LatticePhase::enthalpy_mole(), LatticePhase::getChemPotentials(), LatticePhase::getEnthalpy_RT(), LatticePhase::getGibbs_RT(), and LatticePhase::getPureGibbs().

◆ m_Pcurrent

doublereal m_Pcurrent

protected

The current pressure.

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

Definition at line 685 of file LatticePhase.h.

Referenced by LatticePhase::getChemPotentials(), LatticePhase::getEnthalpy_RT(), LatticePhase::getGibbs_RT(), LatticePhase::getPureGibbs(), LatticePhase::pressure(), and LatticePhase::setPressure().

◆ m_h0_RT

vector_fp m_h0_RT

mutableprotected

Reference state enthalpies / RT.

Definition at line 688 of file LatticePhase.h.

Referenced by LatticePhase::_updateThermo(), and LatticePhase::addSpecies().

◆ m_cp0_R

vector_fp m_cp0_R

mutableprotected

Temporary storage for the reference state heat capacities.

Definition at line 691 of file LatticePhase.h.

Referenced by LatticePhase::_updateThermo(), LatticePhase::addSpecies(), and LatticePhase::cp_R_ref().

◆ m_g0_RT

vector_fp m_g0_RT

mutableprotected

Temporary storage for the reference state Gibbs energies.

Definition at line 694 of file LatticePhase.h.

Referenced by LatticePhase::_updateThermo(), LatticePhase::addSpecies(), LatticePhase::getGibbs_RT_ref(), and LatticePhase::gibbs_RT_ref().

◆ m_s0_R

vector_fp m_s0_R

mutableprotected

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

Definition at line 698 of file LatticePhase.h.

Referenced by LatticePhase::_updateThermo(), LatticePhase::addSpecies(), and LatticePhase::entropy_R_ref().

◆ m_vacancy

std::string m_vacancy

protected

String name for the species which represents a vacancy in the lattice.

This string is currently unused

Definition at line 704 of file LatticePhase.h.

Referenced by LatticePhase::setParametersFromXML().

◆ m_speciesMolarVolume

vector_fp m_speciesMolarVolume

protected

Vector of molar volumes for each species in the solution.

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

Definition at line 710 of file LatticePhase.h.

Referenced by LatticePhase::addSpecies(), LatticePhase::getChemPotentials(), LatticePhase::getEnthalpy_RT(), LatticePhase::getGibbs_RT(), LatticePhase::getPureGibbs(), LatticePhase::getStandardVolumes(), and LatticePhase::initThermoXML().

◆ m_site_density

doublereal m_site_density

protected

Site Density of the lattice solid.

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

units are kmol m-3

Definition at line 718 of file LatticePhase.h.

Referenced by LatticePhase::calcDensity(), LatticePhase::initThermoXML(), and LatticePhase::setParametersFromXML().

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

Public Member Functions

Protected Member Functions

Protected Attributes

Private Member Functions

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

◆ LatticePhase() [1/3]

◆ LatticePhase() [2/3]

◆ LatticePhase() [3/3]

Member Function Documentation

◆ duplMyselfAsThermoPhase()

◆ eosType()

◆ type()

◆ enthalpy_mole()

◆ entropy_mole()

◆ cp_mole()

◆ cv_mole()

◆ pressure()

◆ setPressure()

◆ calcDensity()

◆ getActivityConcentrations()

◆ standardConcentration()

◆ logStandardConc()

◆ getActivityCoefficients()

◆ getChemPotentials()

◆ getPartialMolarEnthalpies()

◆ getPartialMolarEntropies()

◆ getPartialMolarCp()

◆ getPartialMolarVolumes()

◆ getStandardChemPotentials()

◆ getPureGibbs()

◆ getEnthalpy_RT()

◆ getEntropy_R()

◆ getGibbs_RT()

◆ getCp_R()

◆ getStandardVolumes()

◆ gibbs_RT_ref()

◆ getGibbs_RT_ref()

◆ getGibbs_ref()

◆ entropy_R_ref()

◆ cp_R_ref()

◆ addSpecies()

◆ initThermoXML()

◆ setParameters()

◆ getParameters()

◆ setParametersFromXML()

◆ compositionChanged()

◆ _updateThermo()

Member Data Documentation

◆ m_Pref

◆ m_Pcurrent

◆ m_h0_RT

◆ m_cp0_R

◆ m_g0_RT

◆ m_s0_R

◆ m_vacancy

◆ m_speciesMolarVolume

◆ m_site_density