Cantera 2.6.0

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

Overloads the virtual methods of class IdealSolidSolnPhase to implement tabulated standard state thermodynamics for one species in a binary solution. More...

`#include <BinarySolutionTabulatedThermo.h>`

Inheritance diagram for BinarySolutionTabulatedThermo:
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Collaboration diagram for BinarySolutionTabulatedThermo:
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## Public Member Functions
| BinarySolutionTabulatedThermo (const std::string &infile="", const std::string &id="")
| Construct and initialize an BinarySolutionTabulatedThermo ThermoPhase object directly from an input file. More...
| BinarySolutionTabulatedThermo (XML_Node &root, const std::string &id="")
| Construct and initialize an BinarySolutionTabulatedThermo ThermoPhase object directly from an XML database. More...
virtual std::string | type () const
| String indicating the thermodynamic model implemented. More...
virtual bool | addSpecies (shared_ptr< Species > spec)
virtual void | initThermo ()
| Initialize the ThermoPhase object after all species have been set up. More...
virtual bool | ready () const
| Returns a bool indicating whether the object is ready for use. 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 | initThermoXML (XML_Node &phaseNode, const std::string &id_)
| Import and initialize a ThermoPhase object using an XML tree. More...
virtual void | getPartialMolarVolumes (double *vbar) const
| returns an array of partial molar volumes of the species in the solution. More...
virtual void | calcDensity ()
| Overloads the calcDensity() method of IdealSolidSoln to also consider non-ideal behavior. More...
Public Member Functions inherited from IdealSolidSolnPhase
| IdealSolidSolnPhase (int formCG=-1)
| Constructor for IdealSolidSolnPhase. More...
| IdealSolidSolnPhase (const std::string &infile, const std::string &id="", int formCG=-1)
| Construct and initialize an IdealSolidSolnPhase ThermoPhase object directly from an ASCII input file. More...
| IdealSolidSolnPhase (XML_Node &root, const std::string &id="", int formCG=-1)
| Construct and initialize an IdealSolidSolnPhase ThermoPhase object directly from an XML database. More...
virtual std::string | type () const
| String indicating the thermodynamic model implemented. More...
virtual bool | isIdeal () const
| Boolean indicating whether phase is ideal. More...
virtual bool | isCompressible () const
| Return whether phase represents a compressible substance. More...
virtual doublereal | enthalpy_mole () const
| Molar enthalpy of the solution. More...
virtual doublereal | entropy_mole () const
| Molar entropy of the solution. More...
virtual doublereal | gibbs_mole () const
| Molar Gibbs free energy of the solution. 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...
virtual doublereal | pressure () const
| Pressure. More...
virtual void | setPressure (doublereal p)
| Set the pressure at constant temperature. More...
virtual Units | standardConcentrationUnits () const
| Returns the units of the "standard concentration" for this phase. More...
virtual void | getActivityConcentrations (doublereal *c) const
| This method returns the array of generalized concentrations. More...
virtual doublereal | standardConcentration (size_t k) const
| The standard concentration \( C^0_k \) used to normalize the generalized concentration. More...
virtual void | getActivityCoefficients (doublereal *ac) const
| Get the array of species activity coefficients. More...
virtual void | getChemPotentials (doublereal *mu) const
| Get the species chemical potentials. More...
virtual void | getChemPotentials_RT (doublereal *mu) const
| Get the array of non-dimensional species solution chemical potentials at the current T and P \(\mu_k / \hat R T \). 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 | getStandardChemPotentials (doublereal *mu0) const
| Get the standard state chemical potentials of the species. More...
virtual void | getEnthalpy_RT (doublereal *hrt) const
| Get the array of nondimensional Enthalpy functions for the standard state species at the current T and P of the solution. More...
virtual void | getEntropy_R (doublereal *sr) const
| Get the nondimensional Entropies 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 function for the species standard states at the current T and P of the solution. More...
virtual void | getPureGibbs (doublereal *gpure) const
| Get the Gibbs functions for the pure species at the current T and P of the solution. 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 | getCp_R (doublereal *cpr) const
| Get the nondimensional heat capacity at constant pressure function for the species standard states at the current T and P of the solution. More...
virtual void | getStandardVolumes (doublereal *vol) const
| Get the molar volumes of the species standard states at the current T and P of the solution. More...
virtual 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 | 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...
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...
const vector_fp & | enthalpy_RT_ref () const
| Returns a reference to the vector of nondimensional enthalpies of the reference state at the current temperature. More...
const vector_fp & | gibbs_RT_ref () const
| Returns a reference to the vector of nondimensional enthalpies of the reference state at the current temperature. More...
const vector_fp & | entropy_R_ref () const
| Returns a reference to the vector of nondimensional enthalpies of the reference state at the current temperature. More...
const vector_fp & | cp_R_ref () const
| Returns a reference to the vector of nondimensional enthalpies of the reference state at the current temperature. 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 | setToEquilState (const doublereal *mu_RT)
| This method is used by the ChemEquil equilibrium solver. More...
void | setStandardConcentrationModel (const std::string &model)
| Set the form for the standard and generalized concentrations. More...
double | speciesMolarVolume (int k) const
| Report the molar volume of species k. More...
void | getSpeciesMolarVolumes (doublereal *smv) const
| Fill in a return vector containing the species molar volumes. 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 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 | 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 doublereal | logStandardConc (size_t k=0) const
| Natural logarithm of the standard concentration of the kth species. 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...
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 | 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 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 | 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 | setParametersFromXML (const XML_Node &eosdata)
| Set equation of state parameter values from XML entries. 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 &)=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 ()
| If the compositions have changed, update the tabulated thermo lookup. More...
double | interpolate (const double x, const vector_fp &inputData) const
| Species thermodynamics linear interpolation function. More...
void | diff (const vector_fp &inputData, vector_fp &derivedData) const
| Numerical derivative of the molar volume table. More...
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
size_t | m_kk_tab
| Current tabulated species index. More...
double | m_xlast
| Current tabulated species mole fraction. More...
double | m_h0_tab
| Tabulated contribution to h0[m_kk_tab] at the current composition. More...
double | m_s0_tab
| Tabulated contribution to s0[m_kk_tab] at the current composition. More...
vector_fp | m_molefrac_tab
| Vector for storing tabulated thermo. More...
vector_fp | m_enthalpy_tab
vector_fp | m_entropy_tab
vector_fp | m_molar_volume_tab
vector_fp | m_derived_molar_volume_tab
vector_fp | m_partial_molar_volume_1_tab
vector_fp | m_partial_molar_volume_2_tab
Protected Attributes inherited from IdealSolidSolnPhase
int | m_formGC
| The standard concentrations can have one of three different forms: 0 = 'unity', 1 = 'molar_volume', 2 = 'solvent_volume'. More...
doublereal | m_Pref
| Value of the reference pressure for all species in this phase. More...
doublereal | m_Pcurrent
| m_Pcurrent = 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. More...
vector_fp | m_speciesMolarVolume
| Vector of molar volumes for each species in the solution. More...
vector_fp | m_h0_RT
| Vector containing the species reference enthalpies at T = m_tlast. More...
vector_fp | m_cp0_R
| Vector containing the species reference constant pressure heat capacities at T = m_tlast. More...
vector_fp | m_g0_RT
| Vector containing the species reference Gibbs functions at T = m_tlast. More...
vector_fp | m_s0_R
| Vector containing the species reference entropies at T = m_tlast. More...
vector_fp | m_expg0_RT
| Vector containing the species reference exp(-G/RT) functions at T = m_tlast. More...
vector_fp | m_pp
| Temporary array used in equilibrium calculations. 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
virtual void | _updateThermo () const
| This function gets called for every call to functions in this class. More...

## Detailed Description

Overloads the virtual methods of class IdealSolidSolnPhase to implement tabulated standard state thermodynamics for one species in a binary solution.

BinarySolutionTabulatedThermo is derived from IdealSolidSolnPhase, but overwrites the standard state thermodynamic data using tabulated data, as provided by the user in the input file. This ends up being useful for certain non-ideal / non-dilute species where the interaction potentials, as a function of composition / solute mole fraction, are not easily represented by any closed-form equation of state.

A good example of this type of phase is intercalation-based lithium storage materials used for lithium-ion battery electrodes. Measuring the open circuit voltage \( E_eq \), relative to a reference electrode, as a function of lithium mole fraction and as a function of temperature, provides a means to evaluate the gibbs free energy of reaction:

\[ \Delta g_{\rm rxn} = -\frac{E_eq}{nF} \]

where \( n\) is the charge number transferred to the phase, via the reaction, and \( F \) is Faraday's constant. The gibbs energy of reaction, in turn, can be separated into enthalpy and entropy of reaction components:

\[ \Delta g_{\rm rxn} = \Delta h_{\rm rxn} - T\Delta s_{\rm rxn} \]

\[ \frac{d\Delta g_{\rm rxn}}{dT} = - \Delta s_{\rm rxn} \]

For the tabulated binary phase, the user identifies a 'tabulated' species, while the other is considered the 'reference' species. The standard state thermo variables for the tabulated species therefore incorporate any and all excess energy contributions, and are calculated according to the reaction energy terms:

\[ \Delta h_{\rm rxn} = \sum_k \nu_k h^{\rm o}_k \]

\[ \Delta s_{\rm rxn} = \sum_k \nu_k s^{\rm o}_k + RT\ln\left(\prod_k\left(\frac{c_k}{c^{\rm o}_k} \right)^{\nu_k}\right) \]

Where the 'reference' species is automatically assigned standard state thermo variables \( h^{\rm o} = 0\) and \( s^{\rm o} = 0\), and standard state thermo variables for species in any other phases are calculated according to the rules specified in that phase definition.

The present model is intended for modeling non-ideal, tabulated thermodynamics for binary solutions where the tabulated species is incorporated via an electrochemical reaction, such that the open circuit voltage can be measured, relative to a counter electrode species with standard state thermo properties \( h^{\rm o} = 0\). It is possible that this can be generalized such that this assumption about the counter-electrode is not required. At present, this is left as future work.

The user therefore provides a table of three equally-sized vectors of tabulated data:

- \( x_{\rm tab}\) = array of mole fractions for the tabulated species at which measurements were conducted and thermo data are provided.
- \( h_{\rm tab}\) = \( F\left(-E_{\rm eq}\left(x,T^{\rm o} \right) + T^{\rm o} \frac{dE_{\rm eq}\left(x,T^{\rm o} \right)}{dT}\right) \)
- \( s_{\rm tab}\) = \( F \left(\frac{dE_{\rm eq}\left(x,T^{\rm o} \right)}{dT} + s_{\rm counter}^{\rm o} \right) \)

where \( E_{\rm eq}\left(x,T^{\rm o} \right) \) and \( \frac{dE_{\rm eq}\left(x,T^{\rm o} \right)}{dT} \) are the experimentally-measured open circuit voltage and derivative in open circuit voltage with respect to temperature, respectively, both measured as a mole fraction of \( x \) for the tabulated species and at a temperature of \( T^{\rm o} \). The arrays \( h_{\rm tab}\) and \( s_{\rm tab}\) must be the same length as the \( x_{\rm tab}\) array.

From these tabulated inputs, the standard state thermodynamic properties for the tabulated species (subscript \( k\), tab) are calculated as:

\[ h^{\rm o}_{k,\,{\rm tab}} = h_{\rm tab} \]

\[ s^{\rm o}_{k,\,{\rm tab}} = s_{\rm tab} + R\ln\frac{x_{k,\,{\rm tab}}}{1-x_{k,\,{\rm tab}}} + \frac{R}{F} \ln\left(\frac{c^{\rm o}_{k,\,{\rm ref}}}{c^{\rm o}_{k,\,{\rm tab}}}\right) \]

Now, whenever the composition has changed, the lookup/interpolation of the tabulated thermo data is performed to update the standard state thermodynamic data for the tabulated species.

Furthermore, there is an optional feature to include non-ideal effects regarding partial molar volumes of the species, \( \bar V_k\). Being derived from IdealSolidSolnPhase, the default assumption in BinarySolutionTabulatedThermo is that the species comprising the binary solution have constant partial molar volumes equal to their pure species molar volumes. However, this assumption only holds true if there is no or only weak interactions between the two species in the binary mixture. In non-ideal solid materials, for example intercalation-based lithium storage materials, the partial molar volumes of the species typically show a strong non-linear dependency on the composition of the mixture. These dependencies can most often only be determined experimentally, for example via X-ray diffraction (XRD) measurements of the unit cell volume. Therefore, the user can provide an optional fourth vector of tabulated molar volume data with the same size as the other tabulated data:

- \( V_{\mathrm{m,tab}}\) = array of the molar volume of the binary solution phase at the tabulated mole fractions.

The partial molar volumes \( \bar V_1\) of the tabulated species and \( \bar V_2\) of the 'reference' species, respectively, can then be derived from the provided molar volume:

\[ \bar V_1 = V_{\mathrm{m,tab}} + \left(1-x_{\mathrm {tab}}\right) \cdot \frac{\mathrm{d}V_{\mathrm{m,tab}}}{\mathrm{d}x_{\mathrm {tab}}} \\ \bar V_2 = V_{\mathrm{m,tab}} - x_{\mathrm {tab}} \cdot \frac{\mathrm{d}V_{\mathrm{m,tab}}}{\mathrm{d}x_{\mathrm {tab}}} \]

The derivation is implemented using forward differences at the boundaries of the input vector and a central differencing scheme at interior points. As the derivative is determined numerically, the input data should be relatively smooth (recommended is one data point for every mole fraction per cent). The calculated partial molar volumes are accessible to the user via getPartialMolarVolumes().

The calculation of the mass density incorporates the non-ideal behavior by using the provided molar volume in the equation:

\[ \rho = \frac{\sum_k{x_k W_k}}{V_\mathrm{m}} \]

where \(x_k\) are the mole fractions, \(W_k\) are the molecular weights, and \(V_\mathrm{m}\) is the molar volume interpolated from \(V_{\mathrm{m,tab}}\).

If the optional fourth input vector is not specified, the molar volume is calculated by using the pure species molar volumes, as in IdealSolidSolnPhase. Regardless if the molarVolume key is provided or not, the equation-of-state field in the pure species entries has to be defined.

Definition at line 161 of file BinarySolutionTabulatedThermo.h.

## Constructor & Destructor Documentation

## ◆ BinarySolutionTabulatedThermo() [1/2]

BinarySolutionTabulatedThermo | ( | const std::string & | infile = `""`,
|  | const std::string & | id = `""`
| ) |  |
| explicit

Construct and initialize an BinarySolutionTabulatedThermo ThermoPhase object directly from an input file.

This constructor will also fully initialize the object.

Parameters

  infile | File name for the input file containing information for this phase. If not specified, an empty phase will be created.
  id | The name of this phase. This is used to look up the phase in the input file.

Definition at line 23 of file BinarySolutionTabulatedThermo.cpp.

References ThermoPhase::initThermoFile().

## ◆ BinarySolutionTabulatedThermo() [2/2]

BinarySolutionTabulatedThermo | ( | XML_Node & | root,
|  | const std::string & | id = `""`
| ) |  |

Construct and initialize an BinarySolutionTabulatedThermo ThermoPhase object directly from an XML database.

Parameters

  root | XML tree containing a description of the phase. The tree must be positioned at the XML element named phase with id, "id", on input to this routine.
  id | The name of this phase. This is used to look up the phase in the XML datafile.

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

Definition at line 32 of file BinarySolutionTabulatedThermo.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 IdealSolidSolnPhase.

Definition at line 190 of file BinarySolutionTabulatedThermo.h.

## ◆ 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 IdealSolidSolnPhase.

Definition at line 80 of file BinarySolutionTabulatedThermo.cpp.

References IdealSolidSolnPhase::addSpecies(), and Phase::m_kk.

## ◆ 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 IdealSolidSolnPhase.

Definition at line 90 of file BinarySolutionTabulatedThermo.cpp.

References AnyMap::convertVector(), BinarySolutionTabulatedThermo::diff(), AnyMap::hasKey(), IdealSolidSolnPhase::initThermo(), ThermoPhase::m_input, BinarySolutionTabulatedThermo::m_kk_tab, BinarySolutionTabulatedThermo::m_molefrac_tab, IdealSolidSolnPhase::m_speciesMolarVolume, Phase::name(), Cantera::npos, Phase::nSpecies(), AnyMap::size(), and Phase::speciesIndex().

## ◆ ready()

bool ready | ( |  | ) | const
| virtual

Returns a bool indicating whether the object is ready for use.

Returns
  true if the object is ready for calculation, false otherwise.

Reimplemented from Phase.

Definition at line 161 of file BinarySolutionTabulatedThermo.cpp.

References BinarySolutionTabulatedThermo::m_molefrac_tab.

## ◆ 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 IdealSolidSolnPhase.

Definition at line 166 of file BinarySolutionTabulatedThermo.cpp.

References IdealSolidSolnPhase::getParameters(), BinarySolutionTabulatedThermo::m_kk_tab, BinarySolutionTabulatedThermo::m_molefrac_tab, and Phase::speciesName().

## ◆ 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.

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

Reimplemented from IdealSolidSolnPhase.

Definition at line 177 of file BinarySolutionTabulatedThermo.cpp.

References XML_Node::attrib(), Cantera::caseInsensitiveEquals(), XML_Node::child(), BinarySolutionTabulatedThermo::diff(), Cantera::getFloatArray(), XML_Node::hasChild(), XML_Node::id(), ThermoPhase::initThermoXML(), BinarySolutionTabulatedThermo::m_kk_tab, BinarySolutionTabulatedThermo::m_molefrac_tab, IdealSolidSolnPhase::m_speciesMolarVolume, Cantera::npos, Phase::nSpecies(), IdealSolidSolnPhase::setStandardConcentrationModel(), and Phase::speciesIndex().

## ◆ getPartialMolarVolumes()

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

returns an array of partial molar volumes of the species in the solution.

Units: m^3 kmol-1.

The partial molar volumes are derived as shown in the equations in the detailed description section.

Parameters

  vbar | Output vector of partial molar volumes. Length: m_kk.

Reimplemented from IdealSolidSolnPhase.

Definition at line 326 of file BinarySolutionTabulatedThermo.cpp.

References BinarySolutionTabulatedThermo::interpolate(), BinarySolutionTabulatedThermo::m_kk_tab, and Phase::moleFraction().

## ◆ calcDensity()

void calcDensity | ( |  | ) |
| virtual

Overloads the calcDensity() method of IdealSolidSoln to also consider non-ideal behavior.

The formula for this is

\[ \rho = \frac{\sum_k{X_k W_k}}{V_\mathrm{m}} \]

where \(X_k\) are the mole fractions, \(W_k\) are the molecular weights, and \(V_\mathrm{m}\) is the molar volume interpolated from \(V_{\mathrm{m,tab}}\).

Reimplemented from IdealSolidSolnPhase.

Definition at line 333 of file BinarySolutionTabulatedThermo.cpp.

References Phase::assignDensity(), BinarySolutionTabulatedThermo::interpolate(), BinarySolutionTabulatedThermo::m_kk_tab, Phase::meanMolecularWeight(), and Phase::moleFraction().

## ◆ compositionChanged()

void compositionChanged | ( |  | ) |
| protected virtual

If the compositions have changed, update the tabulated thermo lookup.

Reimplemented from IdealSolidSolnPhase.

Definition at line 40 of file BinarySolutionTabulatedThermo.cpp.

References BinarySolutionTabulatedThermo::_updateThermo(), and IdealSolidSolnPhase::compositionChanged().

## ◆ interpolate()

double interpolate | ( | const double | x,
|  | const vector_fp & | inputData
| ) |  | const
| protected

Species thermodynamics linear interpolation function.

Tabulated values are only interpolated within the limits of the provided mole fraction. If these limits are exceeded, the values are capped at the lower or the upper limit.

Parameters

  x | Current mole fraction at which to interpolate.
  inputData | Input vector of the data to be interpolated.

Returns
  Linear interpolation of tabulated data at the current mole fraction x.

Definition at line 286 of file BinarySolutionTabulatedThermo.cpp.

References BinarySolutionTabulatedThermo::m_molefrac_tab.

Referenced by BinarySolutionTabulatedThermo::_updateThermo(), BinarySolutionTabulatedThermo::calcDensity(), and BinarySolutionTabulatedThermo::getPartialMolarVolumes().

## ◆ diff()

void diff | ( | const vector_fp & | inputData,
|  | vector_fp & | derivedData
| ) |  | const
| protected

Numerical derivative of the molar volume table.

Tabulated values are only interpolated within the limits of the provided mole fraction. If these limits are exceeded, the values are capped at the lower or the upper limit.

Parameters

  inputData | Input vector of tabulated data to be derived.
  derivedData | Output vector of tabulated data that is numerically derived with respect to the mole fraction.

Definition at line 306 of file BinarySolutionTabulatedThermo.cpp.

References BinarySolutionTabulatedThermo::m_molefrac_tab.

Referenced by BinarySolutionTabulatedThermo::initThermo(), and BinarySolutionTabulatedThermo::initThermoXML().

## ◆ _updateThermo()

void _updateThermo | ( |  | ) | const
| private virtual

This function gets called for every call to functions in this class.

It checks to see whether the temperature has changed and thus the reference thermodynamics functions for all of the species must be recalculated. If the temperature has changed, the species thermo manager is called to recalculate G, Cp, H, and S at the current temperature.

Reimplemented from IdealSolidSolnPhase.

Definition at line 46 of file BinarySolutionTabulatedThermo.cpp.

References Cantera::BigNumber, Cantera::Faraday, Cantera::GasConstant, BinarySolutionTabulatedThermo::interpolate(), IdealSolidSolnPhase::m_cp0_R, IdealSolidSolnPhase::m_g0_RT, IdealSolidSolnPhase::m_h0_RT, BinarySolutionTabulatedThermo::m_h0_tab, Phase::m_kk, BinarySolutionTabulatedThermo::m_kk_tab, IdealSolidSolnPhase::m_s0_R, BinarySolutionTabulatedThermo::m_s0_tab, ThermoPhase::m_spthermo, ThermoPhase::m_tlast, BinarySolutionTabulatedThermo::m_xlast, Phase::moleFraction(), ThermoPhase::RT(), IdealSolidSolnPhase::standardConcentration(), Phase::temperature(), and MultiSpeciesThermo::update().

Referenced by BinarySolutionTabulatedThermo::compositionChanged().

## Member Data Documentation

## ◆ m_kk_tab

size_t m_kk_tab
| protected

Current tabulated species index.

Definition at line 256 of file BinarySolutionTabulatedThermo.h.

Referenced by BinarySolutionTabulatedThermo::_updateThermo(), BinarySolutionTabulatedThermo::calcDensity(), BinarySolutionTabulatedThermo::getParameters(), BinarySolutionTabulatedThermo::getPartialMolarVolumes(), BinarySolutionTabulatedThermo::initThermo(), and BinarySolutionTabulatedThermo::initThermoXML().

## ◆ m_xlast

double m_xlast
| mutable protected

Current tabulated species mole fraction.

Definition at line 259 of file BinarySolutionTabulatedThermo.h.

Referenced by BinarySolutionTabulatedThermo::_updateThermo().

## ◆ m_h0_tab

double m_h0_tab
| mutable protected

Tabulated contribution to h0[m_kk_tab] at the current composition.

Definition at line 262 of file BinarySolutionTabulatedThermo.h.

Referenced by BinarySolutionTabulatedThermo::_updateThermo().

## ◆ m_s0_tab

double m_s0_tab
| mutable protected

Tabulated contribution to s0[m_kk_tab] at the current composition.

Definition at line 265 of file BinarySolutionTabulatedThermo.h.

Referenced by BinarySolutionTabulatedThermo::_updateThermo().

## ◆ m_molefrac_tab

vector_fp m_molefrac_tab
| protected

Vector for storing tabulated thermo.

Definition at line 268 of file BinarySolutionTabulatedThermo.h.

Referenced by BinarySolutionTabulatedThermo::diff(), BinarySolutionTabulatedThermo::getParameters(), BinarySolutionTabulatedThermo::initThermo(), BinarySolutionTabulatedThermo::initThermoXML(), BinarySolutionTabulatedThermo::interpolate(), and BinarySolutionTabulatedThermo::ready().

## ◆ m_enthalpy_tab

vector_fp m_enthalpy_tab
| protected

Definition at line 269 of file BinarySolutionTabulatedThermo.h.

## ◆ m_entropy_tab

vector_fp m_entropy_tab
| protected

Definition at line 270 of file BinarySolutionTabulatedThermo.h.

## ◆ m_molar_volume_tab

vector_fp m_molar_volume_tab
| protected

Definition at line 271 of file BinarySolutionTabulatedThermo.h.

## ◆ m_derived_molar_volume_tab

vector_fp m_derived_molar_volume_tab
| protected

Definition at line 272 of file BinarySolutionTabulatedThermo.h.

## ◆ m_partial_molar_volume_1_tab

vector_fp m_partial_molar_volume_1_tab
| protected

Definition at line 273 of file BinarySolutionTabulatedThermo.h.

## ◆ m_partial_molar_volume_2_tab

vector_fp m_partial_molar_volume_2_tab
| protected

Definition at line 274 of file BinarySolutionTabulatedThermo.h.

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

- BinarySolutionTabulatedThermo.h
- BinarySolutionTabulatedThermo.cpp