Cantera 2.6.0

Public Member Functions | Protected Member Functions | Protected Attributes | Private Member Functions | List of all members
LatticePhase Class Reference
Models of Phases of Matter » Thermodynamic Properties

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

`#include <LatticePhase.h>`

Inheritance diagram for LatticePhase:
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Collaboration diagram for LatticePhase:
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## Public Member Functions
| 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 std::string | type () const
| String indicating the thermodynamic model implemented. More...
virtual bool | isCompressible () const
| Return whether phase represents a compressible substance. More...
std::map< std::string, size_t > | nativeState () const
| Return a map of properties defining the native state of a substance. 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
| Pressure. Units: Pa. 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 Units | standardConcentrationUnits () const
| The activity \(a_k\) of a species in solution is related to the chemical potential by. More...
virtual void | getActivityConcentrations (doublereal *c) const
| This method returns an array of generalized concentrations. 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)
void | setSiteDensity (double sitedens)
| Set the density of lattice sites [kmol/m^3]. More...
virtual void | initThermo ()
| Initialize the ThermoPhase object after all species have been set up. More...
virtual void | getParameters (AnyMap &phaseNode) const
| Store the parameters of a ThermoPhase object such that an identical one could be reconstructed using the newPhase(AnyMap&) function. More...
virtual void | getSpeciesParameters (const std::string &name, AnyMap &speciesNode) const
| Get phase-specific parameters of a Species object such that an identical one could be reconstructed and added to this phase. 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...
doublereal | RT () const
| Return the Gas Constant multiplied by the current temperature. More...
double | equivalenceRatio () const
| Compute the equivalence ratio for the current mixture from available oxygen and required oxygen. More...
virtual bool | isIdeal () const
| Boolean indicating whether phase is ideal. More...
virtual std::string | phaseOfMatter () const
| String indicating the mechanical phase of the matter in this Phase. 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...
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...
virtual void | setState (const AnyMap &state)
| Set the state using an AnyMap containing any combination of properties supported by the thermodynamic model. More...
void | setMixtureFraction (double mixFrac, const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar)
| Set the mixture composition according to the mixture fraction = kg fuel / (kg oxidizer + kg fuel) More...
void | setMixtureFraction (double mixFrac, const std::string &fuelComp, const std::string &oxComp, ThermoBasis basis=ThermoBasis::molar)
| Set the mixture composition according to the mixture fraction = kg fuel / (kg oxidizer + kg fuel) More...
void | setMixtureFraction (double mixFrac, const compositionMap &fuelComp, const compositionMap &oxComp, ThermoBasis basis=ThermoBasis::molar)
| Set the mixture composition according to the mixture fraction = kg fuel / (kg oxidizer + kg fuel) More...
double | mixtureFraction (const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar, const std::string &element="Bilger") const
| Compute the mixture fraction = kg fuel / (kg oxidizer + kg fuel) for the current mixture given fuel and oxidizer compositions. More...
double | mixtureFraction (const std::string &fuelComp, const std::string &oxComp, ThermoBasis basis=ThermoBasis::molar, const std::string &element="Bilger") const
| Compute the mixture fraction = kg fuel / (kg oxidizer + kg fuel) for the current mixture given fuel and oxidizer compositions. More...
double | mixtureFraction (const compositionMap &fuelComp, const compositionMap &oxComp, ThermoBasis basis=ThermoBasis::molar, const std::string &element="Bilger") const
| Compute the mixture fraction = kg fuel / (kg oxidizer + kg fuel) for the current mixture given fuel and oxidizer compositions. More...
void | setEquivalenceRatio (double phi, const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar)
| Set the mixture composition according to the equivalence ratio. More...
void | setEquivalenceRatio (double phi, const std::string &fuelComp, const std::string &oxComp, ThermoBasis basis=ThermoBasis::molar)
| Set the mixture composition according to the equivalence ratio. More...
void | setEquivalenceRatio (double phi, const compositionMap &fuelComp, const compositionMap &oxComp, ThermoBasis basis=ThermoBasis::molar)
| Set the mixture composition according to the equivalence ratio. More...
double | equivalenceRatio (const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar) const
| Compute the equivalence ratio for the current mixture given the compositions of fuel and oxidizer. More...
double | equivalenceRatio (const std::string &fuelComp, const std::string &oxComp, ThermoBasis basis=ThermoBasis::molar) const
| Compute the equivalence ratio for the current mixture given the compositions of fuel and oxidizer. More...
double | equivalenceRatio (const compositionMap &fuelComp, const compositionMap &oxComp, ThermoBasis basis=ThermoBasis::molar) const
| Compute the equivalence ratio for the current mixture given the compositions of fuel and oxidizer. More...
double | stoichAirFuelRatio (const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar) const
| Compute the stoichiometric air to fuel ratio (kg oxidizer / kg fuel) given fuel and oxidizer compositions. More...
double | stoichAirFuelRatio (const std::string &fuelComp, const std::string &oxComp, ThermoBasis basis=ThermoBasis::molar) const
| Compute the stoichiometric air to fuel ratio (kg oxidizer / kg fuel) given fuel and oxidizer compositions. More...
double | stoichAirFuelRatio (const compositionMap &fuelComp, const compositionMap &oxComp, ThermoBasis basis=ThermoBasis::molar) const
| Compute the stoichiometric air to fuel ratio (kg oxidizer / kg fuel) given fuel and oxidizer compositions. 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 *mu_RT)
| This method is used by the ChemEquil equilibrium solver. 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...
void | setState_TPQ (double T, double P, double Q)
| Set the temperature, pressure, and vapor fraction (quality). 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...
virtual MultiSpeciesThermo & | speciesThermo (int k=-1)
| Return a changeable reference to the calculation manager for species reference-state thermodynamic properties. More...
virtual const MultiSpeciesThermo & | speciesThermo (int k=-1) const
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 | setParameters (int n, doublereal *const c)
| Set the equation of state parameters. More...
virtual void | getParameters (int &n, doublereal *const c) const
| Get the equation of state parameters in a vector. More...
virtual void | setParameters (const AnyMap &phaseNode, const AnyMap &rootNode=AnyMap())
| Set equation of state parameters from an AnyMap phase description. More...
AnyMap | parameters (bool withInput=true) const
| Returns the parameters of a ThermoPhase object such that an identical one could be reconstructed using the newPhase(AnyMap&) function. More...
const AnyMap & | input () const
| Access input data associated with the phase description. More...
AnyMap & | input ()
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 &)=delete
Phase & | operator= (const Phase &)=delete
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...
virtual bool | isPure () const
| Return whether phase represents a pure (single species) substance. More...
virtual bool | hasPhaseTransition () const
| Return whether phase represents a substance with phase transitions. More...
virtual bool | isCompressible () const
| Return whether phase represents a compressible substance. More...
virtual std::map< std::string, size_t > | nativeState () const
| Return a map of properties defining the native state of a substance. More...
virtual std::vector< std::string > | fullStates () const
| Return a vector containing full states defining a phase. More...
virtual std::vector< std::string > | partialStates () const
| Return a vector of settable partial property sets within a phase. More...
virtual size_t | stateSize () const
| Return size of vector defining internal state of the phase. More...
void | saveState (vector_fp &state) const
| Save the current internal state of the phase. More...
virtual 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...
virtual 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...
void | getCharges (double *charges) const
| Copy the vector of species charges into array charges. 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 double * | moleFractdivMMW () const
| Returns a const pointer to the start of the moleFraction/MW array. 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...
virtual void | invalidateCache ()
| Invalidate any cached values which are normally updated only when a change in state is detected. More...
bool | caseSensitiveSpecies () const
| Returns `true` if case sensitive species names are enforced. More...
void | setCaseSensitiveSpecies (bool cflag=true)
| Set flag that determines whether case sensitive species are enforced in look-up operations, for example speciesIndex. More...
virtual void | setRoot (std::shared_ptr< Solution > root)
| Set root Solution holding all phase information. More...
vector_fp | getCompositionFromMap (const compositionMap &comp) const
| Converts a compositionMap to a vector with entries for each species Species that are not specified are set to zero in the vector. More...
void | massFractionsToMoleFractions (const double *Y, double *X) const
| Converts a mixture composition from mole fractions to mass fractions. More...
void | moleFractionsToMassFractions (const double *X, double *Y) const
| Converts a mixture composition from mass fractions to mole fractions. 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...
double | moleFraction (size_t k) const
| Return the mole fraction of a single species. More...
double | 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...
double | massFraction (size_t k) const
| Return the mass fraction of a single species. More...
double | massFraction (const std::string &name) const
| Return the mass fraction of a single species. More...
void | getMoleFractions (double *const x) const
| Get the species mole fraction vector. More...
virtual void | setMoleFractions (const double *const x)
| Set the mole fractions to the specified values. More...
virtual void | setMoleFractions_NoNorm (const double *const x)
| Set the mole fractions to the specified values without normalizing. More...
void | getMassFractions (double *const y) const
| Get the species mass fractions. More...
const double * | massFractions () const
| Return a const pointer to the mass fraction array. More...
virtual void | setMassFractions (const double *const y)
| Set the mass fractions to the specified values and normalize them. More...
virtual void | setMassFractions_NoNorm (const double *const y)
| Set the mass fractions to the specified values without normalizing. More...
void | getConcentrations (double *const c) const
| Get the species concentrations (kmol/m^3). More...
double | concentration (const size_t k) const
| Concentration of species k. More...
virtual void | setConcentrations (const double *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 | temperature () const
| Temperature (K). More...
virtual double | electronTemperature () const
| Electron Temperature (K) More...
virtual double | density () const
| Density (kg/m^3). More...
double | molarDensity () const
| Molar density (kmol/m^3). More...
double | molarVolume () const
| Molar volume (m^3/kmol). More...
virtual void | setDensity (const double density_)
| Set the internally stored density (kg/m^3) of the phase. More...
virtual void | setMolarDensity (const double molarDensity)
| Set the internally stored molar density (kmol/m^3) of the phase. More...
virtual void | setTemperature (double temp)
| Set the internally stored temperature of the phase (K). More...
virtual void | setElectronTemperature (double etemp)
| Set the internally stored electron 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...
void | addSpeciesAlias (const std::string &name, const std::string &alias)
| Add a species alias (that is, a user-defined alternative species name). More...
virtual std::vector< std::string > | findIsomers (const compositionMap &compMap) const
| Return a vector with isomers names matching a given composition map. More...
virtual std::vector< std::string > | findIsomers (const std::string &comp) const
| Return a vector with isomers names matching a given composition string. 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 | getParameters (AnyMap &phaseNode) const
| Store the parameters of a ThermoPhase object such that an identical one could be reconstructed using the newPhase(AnyMap&) function. More...
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 | assertCompressible (const std::string &setter) const
| Ensure that phase is compressible. More...
void | assignDensity (const double density_)
| Set the internally stored constant density (kg/m^3) of the phase. More...
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...

## 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...
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...
AnyMap | m_input
| Data supplied via setParameters. 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...
bool | m_chargeNeutralityNecessary
| Boolean indicating whether a charge neutrality condition is a necessity. More...
int | m_ssConvention
| Contains the standard state convention. 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_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...
bool | m_caseSensitiveSpecies
| Flag determining whether case sensitive species names are enforced. 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.

## XML Example

Note: The XML input format is deprecated and will be removed in Cantera 3.0

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>
</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 209 of file LatticePhase.h.

## Constructor & Destructor Documentation

## ◆ LatticePhase() [1/2]

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

Full constructor for a lattice phase.

Parameters

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

Definition at line 22 of file LatticePhase.cpp.

References ThermoPhase::initThermoFile().

## ◆ LatticePhase() [2/2]

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

Deprecated:
  The XML input format is deprecated and will be removed in Cantera 3.0.

Definition at line 30 of file LatticePhase.cpp.

References Cantera::importPhase().

## Member Function Documentation

## ◆ type()

virtual std::string type | ( |  | ) | const
| inline virtual

String indicating the thermodynamic model implemented.

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

Reimplemented from ThermoPhase.

Definition at line 231 of file LatticePhase.h.

## ◆ isCompressible()

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

Return whether phase represents a compressible substance.

Reimplemented from Phase.

Definition at line 235 of file LatticePhase.h.

## ◆ nativeState()

std::map< std::string, size_t > nativeState | ( |  | ) | const
| inline virtual

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

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

Reimplemented from Phase.

Definition at line 239 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 35 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 41 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 46 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 51 of file LatticePhase.cpp.

References LatticePhase::cp_mole().

## ◆ pressure()

virtual doublereal pressure | ( |  | ) | const
| inline virtual

Pressure. Units: Pa.

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.

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

Reimplemented from Phase.

Definition at line 325 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 Phase.

Definition at line 62 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 56 of file LatticePhase.cpp.

References Phase::assignDensity(), LatticePhase::m_site_density, Phase::meanMolecularWeight(), and Cantera::SmallNumber.

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

## ◆ standardConcentrationUnits()

Units standardConcentrationUnits | ( |  | ) | 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 74 of file LatticePhase.cpp.

## ◆ getActivityConcentrations()

void getActivityConcentrations | ( | doublereal * | c | ) | const
| virtual

This method returns an array of generalized concentrations.

\( C^a_k\) are defined such that \( a_k = C^a_k / C^0_k, \) where \( C^0_k \) is a standard concentration defined below and \( a_k \) are activities used in the thermodynamic functions. These activity (or generalized) concentrations are used by kinetics manager classes to compute the forward and reverse rates of elementary reactions. Note that they may or may not have units of concentration — they might be partial pressures, mole fractions, or surface coverages, for example.

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 79 of file LatticePhase.cpp.

References Phase::getMoleFractions().

## ◆ 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 (that is, generalized) concentration for use

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

Parameters

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

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

Reimplemented from ThermoPhase.

Definition at line 91 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 96 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 84 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 101 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 112 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 118 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 127 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 135 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 140 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 146 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 155 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 164 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 170 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 187 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 193 of file LatticePhase.cpp.

References LatticePhase::m_speciesMolarVolume.

Referenced by LatticePhase::getPartialMolarVolumes().

## ◆ enthalpy_RT_ref()

const vector_fp & enthalpy_RT_ref | ( |  | ) | const

Definition at line 198 of file LatticePhase.cpp.

## ◆ 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 204 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 210 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 179 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 218 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 224 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 230 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_site_density, LatticePhase::m_speciesMolarVolume, Phase::molecularWeight(), and ThermoPhase::refPressure().

## ◆ setSiteDensity()

void setSiteDensity | ( | double | sitedens | ) |

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

Definition at line 261 of file LatticePhase.cpp.

References AnyMap::hasKey(), ThermoPhase::input(), Phase::m_kk, LatticePhase::m_site_density, LatticePhase::m_speciesMolarVolume, and Phase::species().

Referenced by LatticePhase::initThermo(), and LatticePhase::setParametersFromXML().

## ◆ initThermo()

void initThermo | ( |  | ) |
| virtual

Initialize the ThermoPhase object after all species have been set up.

Initialize.

This method is provided to allow subclasses to perform any initialization required after all species have been added. For example, it might be used to resize internal work arrays that must have an entry for each species. The base class implementation does nothing, and subclasses that do not require initialization do not need to overload this method. Derived classes which do override this function should call their parent class's implementation of this function as their last action.

When importing a CTML phase description, this method is called from initThermoXML(), which is called from importPhase(), just prior to returning from function importPhase().

When importing from an AnyMap phase description (or from a YAML file), this method is responsible for setting model parameters from the data stored in m_input.

Reimplemented from ThermoPhase.

Definition at line 293 of file LatticePhase.cpp.

References AnyMap::convert(), AnyMap::hasKey(), ThermoPhase::m_input, and LatticePhase::setSiteDensity().

## ◆ getParameters()

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

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

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

Reimplemented from ThermoPhase.

Definition at line 300 of file LatticePhase.cpp.

References ThermoPhase::getParameters(), and LatticePhase::m_site_density.

## ◆ getSpeciesParameters()

void getSpeciesParameters | ( | const std::string & | name,
|  | AnyMap & | speciesNode
| ) |  | const
| virtual

Get phase-specific parameters of a Species object such that an identical one could be reconstructed and added to this phase.

Parameters

  name | Name of the species
  speciesNode | Mapping to be populated with parameters

Reimplemented from ThermoPhase.

Definition at line 306 of file LatticePhase.cpp.

References ThermoPhase::getSpeciesParameters(), Phase::name(), and Phase::speciesIndex().

## ◆ 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>
</thermo>
</phase>

Deprecated:
  The XML input format is deprecated and will be removed in Cantera 3.0.

Reimplemented from ThermoPhase.

Definition at line 343 of file LatticePhase.cpp.

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

## ◆ compositionChanged()

void compositionChanged | ( |  | ) |
| protected virtual

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

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

Reimplemented from Phase.

Definition at line 68 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 280 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 632 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 641 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
| mutable protected

Reference state enthalpies / RT.

Definition at line 644 of file LatticePhase.h.

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

## ◆ m_cp0_R

vector_fp m_cp0_R
| mutable protected

Temporary storage for the reference state heat capacities.

Definition at line 647 of file LatticePhase.h.

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

## ◆ m_g0_RT

vector_fp m_g0_RT
| mutable protected

Temporary storage for the reference state Gibbs energies.

Definition at line 650 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
| mutable protected

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

Definition at line 654 of file LatticePhase.h.

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

## ◆ 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 660 of file LatticePhase.h.

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

## ◆ 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 668 of file LatticePhase.h.

Referenced by LatticePhase::addSpecies(), LatticePhase::calcDensity(), LatticePhase::getParameters(), and LatticePhase::setSiteDensity().

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

- LatticePhase.h
- LatticePhase.cpp