Cantera  2.5.1
Public Member Functions | Protected Member Functions | Protected Attributes | Private Member Functions | List of all members
BinarySolutionTabulatedThermo Class Reference

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 ()
 Default constructor for BinarySolutionTabulatedThermo. More...
 
 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 void initThermo ()
 Initialize the ThermoPhase object after all species have been set up. More...
 
virtual void initThermoXML (XML_Node &phaseNode, const std::string &id_)
 Import and initialize a ThermoPhase object using an XML tree. More...
 
- Public Member Functions inherited from IdealSolidSolnPhase
 IdealSolidSolnPhase (int formCG=0)
 Constructor for IdealSolidSolnPhase. More...
 
 IdealSolidSolnPhase (const std::string &infile, const std::string &id="", int formCG=0)
 Construct and initialize an IdealSolidSolnPhase ThermoPhase object directly from an ASCII input file. More...
 
 IdealSolidSolnPhase (XML_Node &root, const std::string &id="", int formCG=0)
 Construct and initialize an IdealSolidSolnPhase ThermoPhase object directly from an XML database. 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...
 
void calcDensity ()
 Calculate the density of the mixture using the partial molar volumes and mole fractions as input. More...
 
virtual void setDensity (const doublereal rho)
 Overridden setDensity() function is necessary because the density is not an independent variable. More...
 
virtual void setMolarDensity (const doublereal rho)
 Overridden setMolarDensity() function is necessary because the density is not an independent variable. 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 getPartialMolarVolumes (doublereal *vbar) const
 returns an array of partial molar volumes 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_fpenthalpy_RT_ref () const
 Returns a reference to the vector of nondimensional enthalpies of the reference state at the current temperature. More...
 
const vector_fpgibbs_RT_ref () const
 Returns a reference to the vector of nondimensional enthalpies of the reference state at the current temperature. More...
 
const vector_fpentropy_R_ref () const
 Returns a reference to the vector of nondimensional enthalpies of the reference state at the current temperature. More...
 
const vector_fpcp_R_ref () const
 Returns a reference to the vector of nondimensional enthalpies of the reference state at the current temperature. More...
 
virtual void setPotentialEnergy (int k, doublereal pe)
 
virtual doublereal potentialEnergy (int k) const
 
virtual bool addSpecies (shared_ptr< Species > spec)
 
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...
 
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...
 
doublereal RT () const
 Return the Gas Constant multiplied by the current temperature. 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 equivalenceRatio () const
 Compute the equivalence ratio for the current mixture from available oxygen and required oxygen. 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 MultiSpeciesThermospeciesThermo (int k=-1)
 Return a changeable reference to the calculation manager for species reference-state thermodynamic properties. More...
 
virtual const MultiSpeciesThermospeciesThermo (int k=-1) const
 
virtual 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...
 
const AnyMapinput () const
 Access input data associated with the phase description. More...
 
AnyMapinput ()
 
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...
 
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...
 
- Public Member Functions inherited from Phase
 Phase ()
 Default constructor. More...
 
 Phase (const Phase &)=delete
 
Phaseoperator= (const Phase &)=delete
 
XML_Nodexml () 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 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_fpmolecularWeights () 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...
 
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...
 
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, e.g. 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 id () const
 Return the string id for the phase. More...
 
void setID (const std::string &id)
 Set the string id for the phase. More...
 
std::string name () const
 Return the name of the phase. More...
 
void setName (const std::string &nm)
 Sets the string name for the phase. More...
 
std::string elementName (size_t m) const
 Name of the element with index m. More...
 
size_t elementIndex (const std::string &name) const
 Return the index of element named 'name'. More...
 
const std::vector< std::string > & elementNames () const
 Return a read-only reference to the vector of element names. More...
 
doublereal atomicWeight (size_t m) const
 Atomic weight of element m. More...
 
doublereal entropyElement298 (size_t m) const
 Entropy of the element in its standard state at 298 K and 1 bar. More...
 
int atomicNumber (size_t m) const
 Atomic number of element m. More...
 
int elementType (size_t m) const
 Return the element constraint type Possible types include: More...
 
int changeElementType (int m, int elem_type)
 Change the element type of the mth constraint Reassigns an element type. More...
 
const vector_fpatomicWeights () 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 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...
 
doublereal temperature () const
 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 setTemperature (const doublereal temp)
 Set the internally stored temperature of the phase (K). More...
 
doublereal mean_X (const doublereal *const Q) const
 Evaluate the mole-fraction-weighted mean of an array Q. More...
 
doublereal mean_X (const vector_fp &Q) const
 Evaluate the mole-fraction-weighted mean of an array Q. More...
 
doublereal meanMolecularWeight () const
 The mean molecular weight. Units: (kg/kmol) More...
 
doublereal sum_xlogx () const
 Evaluate \( \sum_k X_k \log X_k \). More...
 
size_t addElement (const std::string &symbol, doublereal weight=-12345.0, int atomicNumber=0, doublereal entropy298=ENTROPY298_UNKNOWN, int elem_type=CT_ELEM_TYPE_ABSPOS)
 Add an element. More...
 
void addSpeciesAlias (const std::string &name, const std::string &alias)
 Add a species alias (i.e. 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< Speciesspecies (const std::string &name) const
 Return the Species object for the named species. More...
 
shared_ptr< Speciesspecies (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...
 
std::pair< double, double > interpolate (double x) const
 Species thermodynamics interpolation functions. More...
 
- Protected Member Functions inherited from IdealSolidSolnPhase
- Protected Member Functions inherited from ThermoPhase
virtual void getCsvReportData (std::vector< std::string > &names, std::vector< vector_fp > &data) const
 Fills names and data with the column names and species thermo properties to be included in the output of the reportCSV method. More...
 
- Protected Member Functions inherited from Phase
void 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...
 

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
 
- 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_pe
 Vector of potential energies for the species. 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:

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.

Definition at line 113 of file BinarySolutionTabulatedThermo.h.

Constructor & Destructor Documentation

◆ BinarySolutionTabulatedThermo() [1/3]

Default constructor for BinarySolutionTabulatedThermo.

Definition at line 22 of file BinarySolutionTabulatedThermo.cpp.

◆ BinarySolutionTabulatedThermo() [2/3]

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

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

This constructor will also fully initialize the object.

Parameters
infileFile name for the input file containing information for this phase
idThe name of this phase. This is used to look up the phase in the input file.

Definition at line 28 of file BinarySolutionTabulatedThermo.cpp.

References ThermoPhase::initThermoFile().

◆ BinarySolutionTabulatedThermo() [3/3]

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

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

Parameters
rootXML 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.
idThe 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 37 of file BinarySolutionTabulatedThermo.cpp.

References Cantera::importPhase().

Member Function Documentation

◆ type()

virtual std::string type ( ) const
inlinevirtual

String indicating the thermodynamic model implemented.

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

Reimplemented from IdealSolidSolnPhase.

Definition at line 145 of file BinarySolutionTabulatedThermo.h.

◆ 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 86 of file BinarySolutionTabulatedThermo.cpp.

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

◆ 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
phaseNodeThis 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.
idID 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 124 of file BinarySolutionTabulatedThermo.cpp.

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

◆ compositionChanged()

void compositionChanged ( )
protectedvirtual

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

Reimplemented from IdealSolidSolnPhase.

Definition at line 45 of file BinarySolutionTabulatedThermo.cpp.

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

◆ interpolate()

std::pair< double, double > interpolate ( double  x) const
protected

Species thermodynamics interpolation functions.

Definition at line 211 of file BinarySolutionTabulatedThermo.cpp.

References BinarySolutionTabulatedThermo::m_molefrac_tab.

Referenced by BinarySolutionTabulatedThermo::_updateThermo().

◆ _updateThermo()

void _updateThermo ( ) const
privatevirtual

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 51 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_pe, 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

◆ m_xlast

double m_xlast
mutableprotected

Current tabulated species mole fraction.

Definition at line 163 of file BinarySolutionTabulatedThermo.h.

Referenced by BinarySolutionTabulatedThermo::_updateThermo().

◆ m_h0_tab

double m_h0_tab
mutableprotected

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

Definition at line 166 of file BinarySolutionTabulatedThermo.h.

Referenced by BinarySolutionTabulatedThermo::_updateThermo().

◆ m_s0_tab

double m_s0_tab
mutableprotected

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

Definition at line 169 of file BinarySolutionTabulatedThermo.h.

Referenced by BinarySolutionTabulatedThermo::_updateThermo().

◆ m_molefrac_tab

vector_fp m_molefrac_tab
protected

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