Cantera 2.6.0

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

Base class for a phase with thermodynamic properties. More...

`#include <ThermoPhase.h>`

Inheritance diagram for ThermoPhase:
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Collaboration diagram for ThermoPhase:
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## Public Member Functions
| 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...
Information Methods
virtual std::string | type () const
| String indicating the thermodynamic model implemented. More...
virtual bool | isIdeal () const
| Boolean indicating whether phase is ideal. More...
virtual std::string | phaseOfMatter () const
| String indicating the mechanical phase of the matter in this Phase. More...
virtual doublereal | refPressure () const
| Returns the reference pressure in Pa. More...
virtual doublereal | minTemp (size_t k=npos) const
| Minimum temperature for which the thermodynamic data for the species or phase are valid. More...
doublereal | Hf298SS (const size_t k) const
| Report the 298 K Heat of Formation of the standard state of one species (J kmol-1) More...
virtual void | modifyOneHf298SS (const size_t k, const doublereal Hf298New)
| Modify the value of the 298 K Heat of Formation of one species in the phase (J kmol-1) More...
virtual void | resetHf298 (const size_t k=npos)
| Restore the original heat of formation of one or more species. More...
virtual doublereal | maxTemp (size_t k=npos) const
| Maximum temperature for which the thermodynamic data for the species are valid. More...
bool | chargeNeutralityNecessary () const
| Returns the chargeNeutralityNecessity boolean. More...
Molar Thermodynamic Properties of the Solution
virtual doublereal | enthalpy_mole () const
| Molar enthalpy. Units: J/kmol. More...
virtual doublereal | intEnergy_mole () const
| Molar internal energy. Units: J/kmol. More...
virtual doublereal | entropy_mole () const
| Molar entropy. Units: J/kmol/K. More...
virtual doublereal | gibbs_mole () const
| Molar Gibbs function. Units: J/kmol. More...
virtual doublereal | cp_mole () const
| Molar heat capacity at constant pressure. Units: J/kmol/K. More...
virtual doublereal | cv_mole () const
| Molar heat capacity at constant volume. Units: J/kmol/K. More...
Mechanical Properties
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...
Electric Potential
The phase may be at some non-zero electrical potential. These methods set or get the value of the electric potential.
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...
Activities, Standard States, and Activity Concentrations
The activity \(a_k\) of a species in solution is related to the chemical potential by \[ \mu_k = \mu_k^0(T,P) + \hat R T \log a_k. \] The quantity \(\mu_k^0(T,P)\) is the standard chemical potential at unit activity, which depends on temperature and pressure, but not on composition. The activity is dimensionless.
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 Units | standardConcentrationUnits () const
| Returns the units of the "standard concentration" for this phase. More...
virtual void | getActivityConcentrations (doublereal *c) const
| This method returns an array of generalized concentrations. More...
virtual doublereal | standardConcentration (size_t k=0) const
| Return the standard concentration for the kth species. More...
virtual doublereal | logStandardConc (size_t k=0) const
| Natural logarithm of the standard concentration of the kth species. More...
virtual void | getActivities (doublereal *a) const
| Get the array of non-dimensional activities at the current solution temperature, pressure, and solution concentration. More...
virtual void | getActivityCoefficients (doublereal *ac) const
| Get the array of non-dimensional molar-based activity coefficients at the current solution temperature, pressure, and solution concentration. More...
virtual void | getLnActivityCoefficients (doublereal *lnac) const
| Get the array of non-dimensional molar-based ln activity coefficients at the current solution temperature, pressure, and solution concentration. More...
Partial Molar Properties of the Solution
virtual void | getChemPotentials_RT (doublereal *mu) const
| Get the array of non-dimensional species chemical potentials These are partial molar Gibbs free energies. More...
virtual void | getChemPotentials (doublereal *mu) const
| Get the species chemical potentials. Units: J/kmol. More...
void | getElectrochemPotentials (doublereal *mu) const
| Get the species electrochemical potentials. 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 | getPartialMolarIntEnergies (doublereal *ubar) const
| Return an array of partial molar internal energies for the species in the mixture. More...
virtual void | getPartialMolarCp (doublereal *cpbar) const
| Return an array of partial molar heat capacities for the species in the mixture. More...
virtual void | getPartialMolarVolumes (doublereal *vbar) const
| Return an array of partial molar volumes for the species in the mixture. More...
Properties of the Standard State of the Species in the Solution
virtual void | getStandardChemPotentials (doublereal *mu) const
| Get the array of chemical potentials at unit activity for the species at their standard states at the current T and P of the solution. More...
virtual void | getEnthalpy_RT (doublereal *hrt) const
| Get the nondimensional Enthalpy functions for the species at their standard states at the current T and P of the solution. More...
virtual void | getEntropy_R (doublereal *sr) const
| Get the array of nondimensional Entropy functions for the standard state species at the current T and P of the solution. More...
virtual void | getGibbs_RT (doublereal *grt) const
| Get the nondimensional Gibbs functions for the species in their standard states at the current T and P of the solution. More...
virtual void | getPureGibbs (doublereal *gpure) const
| Get the Gibbs functions for the standard state of the species at the current T and P of the solution. More...
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 Capacities at constant pressure for the species standard states at the current T and P of the solution. More...
virtual void | getStandardVolumes (doublereal *vol) const
| Get the molar volumes of the species standard states at the current T and P of the solution. More...
Thermodynamic Values for the Species Reference States
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...
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...
Specific Properties
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...
Setting the State
These methods set all or part of the thermodynamic state.
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...
Set Mixture Composition by Mixture Fraction
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...
Compute Mixture Fraction
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...
Set Mixture Composition by Equivalence Ratio
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...
Compute Equivalence Ratio
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...
Compute Stoichiometric Air to Fuel Ratio
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...
Chemical Equilibrium
Chemical equilibrium.
void | equilibrate (const std::string &XY, const std::string &solver="auto", double rtol=1e-9, int max_steps=50000, int max_iter=100, int estimate_equil=0, int log_level=0)
| Equilibrate a ThermoPhase object. More...
virtual void | setToEquilState (const doublereal *mu_RT)
| This method is used by the ChemEquil equilibrium solver. More...
virtual bool | compatibleWithMultiPhase () const
| Indicates whether this phase type can be used with class MultiPhase for equilibrium calculations. More...
Critical State Properties.
These methods are only implemented by subclasses that implement liquid-vapor equations of state.
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...
Saturation Properties.
These methods are only implemented by subclasses that implement full liquid-vapor equations of state.
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...
Initialization Methods - For Internal Use (ThermoPhase)
virtual bool | addSpecies (shared_ptr< Species > spec)
virtual void | modifySpecies (size_t k, shared_ptr< Species > spec)
| Modify the thermodynamic data associated with a species. More...
void | saveSpeciesData (const size_t k, const XML_Node *const data)
| Store a reference pointer to the XML tree containing the species data for this phase. More...
const std::vector< const XML_Node * > & | speciesData () const
| Return a pointer to the vector of XML nodes containing the species data for this phase. More...
virtual MultiSpeciesThermo & | speciesThermo (int k=-1)
| Return a changeable reference to the calculation manager for species reference-state thermodynamic properties. More...
virtual const MultiSpeciesThermo & | speciesThermo (int k=-1) const
void | initThermoFile (const std::string &inputFile, const std::string &id)
virtual void | initThermoXML (XML_Node &phaseNode, const std::string &id)
| Import and initialize a ThermoPhase object using an XML tree. More...
virtual void | initThermo ()
| Initialize the ThermoPhase object after all species have been set up. More...
virtual void | setParameters (int n, doublereal *const c)
| Set the equation of state parameters. More...
virtual void | getParameters (int &n, doublereal *const c) const
| Get the equation of state parameters in a vector. More...
virtual void | setParameters (const AnyMap &phaseNode, const AnyMap &rootNode=AnyMap())
| Set equation of state parameters from an AnyMap phase description. More...
AnyMap | parameters (bool withInput=true) const
| Returns the parameters of a ThermoPhase object such that an identical one could be reconstructed using the newPhase(AnyMap&) function. More...
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...
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...
Derivatives of Thermodynamic Variables needed for Applications
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)
Printing
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 | pressure () const
| Return the thermodynamic pressure (Pa). 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 | setPressure (double p)
| Set the internally stored pressure (Pa) at constant temperature and composition. 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 | 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
MultiSpeciesThermo | m_spthermo
| Pointer to the calculation manager for species reference-state thermodynamic properties. More...
AnyMap | m_input
| Data supplied via setParameters. More...
std::vector< const XML_Node * > | m_speciesData
| Vector of pointers to the species databases. More...
doublereal | m_phi
| Stored value of the electric potential for this phase. Units are Volts. More...
bool | m_chargeNeutralityNecessary
| Boolean indicating whether a charge neutrality condition is a necessity. More...
int | m_ssConvention
| Contains the standard state convention. More...
doublereal | m_tlast
| last value of the temperature processed by reference state More...
Protected Attributes inherited from Phase
ValueCache | m_cache
| Cached for saved calculations within each ThermoPhase. More...
size_t | m_kk
| Number of species in the phase. More...
size_t | m_ndim
| Dimensionality of the phase. More...
vector_fp | m_speciesComp
| Atomic composition of the species. More...
vector_fp | m_speciesCharge
| Vector of species charges. length m_kk. More...
std::map< std::string, shared_ptr< Species > > | m_species
UndefElement::behavior | m_undefinedElementBehavior
| Flag determining behavior when adding species with an undefined element. More...
bool | m_caseSensitiveSpecies
| Flag determining whether case sensitive species names are enforced. More...

## Private Member Functions
void | setState_HPorUV (doublereal h, doublereal p, doublereal tol=1e-9, bool doUV=false)
| Carry out work in HP and UV calculations. More...
void | setState_SPorSV (double s, double p, double tol=1e-9, bool doSV=false)
| Carry out work in SP and SV calculations. More...
void | setState_conditional_TP (doublereal t, doublereal p, bool set_p)
| Helper function used by setState_HPorUV and setState_SPorSV. More...
double | o2Required (const double *y) const
| Helper function for computing the amount of oxygen required for complete oxidation. More...
double | o2Present (const double *y) const
| Helper function for computing the amount of oxygen available in the current mixture. More...

## Detailed Description

Base class for a phase with thermodynamic properties.

Class ThermoPhase is the base class for the family of classes that represent phases of matter of any type. It defines a common public interface, and implements a few methods. Most of the methods, however, are declared virtual and are meant to be overloaded in derived classes. The standard way used throughout Cantera to compute properties of phases of matter is through pointers of type ThermoPhase* that point to objects of subclasses of ThermoPhase.

Class ThermoPhase extends class Phase by adding methods to compute thermodynamic properties in addition to the ones that are used to define the state of a substance (temperature, density/pressure and composition). The distinction is that the methods declared in ThermoPhase require knowing the particular equation of state of the phase of interest, while those of class Phase do not, since they only involve data values stored within the object.

Instances of subclasses of ThermoPhase should be created using the factory class ThermoFactory, not by calling the constructor directly. This allows new classes to be used with the various Cantera language interfaces.

To implement a new equation of state, derive a class from ThermoPhase and overload the virtual methods in ThermoPhase. Methods that are not needed can be left unimplemented, which will cause an exception to be thrown if it is called.

Relationship with the kinetics operator:

Describe activity coefficients.

Describe K_a, K_p, and K_c, These are three different equilibrium constants.

K_a is the calculation of the equilibrium constant from the standard state Gibbs free energy values. It is by definition dimensionless.

K_p is the calculation of the equilibrium constant from the reference state Gibbs free energy values. It is by definition dimensionless. The pressure dependence is handled entirely on the RHS of the equilibrium expression.

K_c is the equilibrium constant calculated from the activity concentrations. The dimensions depend on the number of products and reactants.

The kinetics manager requires the calculation of K_c for the calculation of the reverse rate constant

Definition at line 101 of file ThermoPhase.h.

## Constructor & Destructor Documentation

## ◆ ThermoPhase()

ThermoPhase | ( |  | ) |

Constructor.

Note that ThermoPhase is meant to be used as a base class, so this constructor should not be called explicitly.

Definition at line 29 of file ThermoPhase.cpp.

## ◆ ~ThermoPhase()

~ThermoPhase | ( |  | ) |
| virtual

Definition at line 38 of file ThermoPhase.cpp.

## 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 Phase.

Reimplemented in BinarySolutionTabulatedThermo, DebyeHuckel, EdgePhase, HMWSoln, IdealGasPhase, IdealMolalSoln, IdealSolidSolnPhase, IdealSolnGasVPSS, IonsFromNeutralVPSSTP, LatticePhase, LatticeSolidPhase, MargulesVPSSTP, MaskellSolidSolnPhase, MetalPhase, MixtureFugacityTP, PengRobinson, PlasmaPhase, PureFluidPhase, RedlichKisterVPSSTP, RedlichKwongMFTP, SingleSpeciesTP, StoichSubstance, SurfPhase, and WaterSSTP.

Definition at line 113 of file ThermoPhase.h.

Referenced by Kinetics::addPhase(), ThermoPhase::getParameters(), ThermoPhase::report(), IdealGasConstPressureReactor::setThermoMgr(), IdealGasReactor::setThermoMgr(), StFlow::StFlow(), and VCS_SOLVE::VCS_SOLVE().

## ◆ isIdeal()

virtual bool isIdeal | ( |  | ) | const
| inline virtual

Boolean indicating whether phase is ideal.

Reimplemented in IdealGasPhase, IdealMolalSoln, IdealSolidSolnPhase, and IdealSolnGasVPSS.

Definition at line 118 of file ThermoPhase.h.

## ◆ phaseOfMatter()

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

String indicating the mechanical phase of the matter in this Phase.

Options for the string are:

- `unspecified`
- `supercritical`
- `gas`
- `liquid`
- `solid`
- `solid-liquid-mix`
- `solid-gas-mix`
- `liquid-gas-mix`
- `solid-liquid-gas-mix`

`unspecified` is the default and should be used when the Phase does not distinguish between mechanical phases or does not have enough information to determine which mechanical phase(s) are present.

Todo:
  Needs to be implemented for all phase types. Currently only implemented for PureFluidPhase.

Reimplemented in IdealGasPhase, LatticeSolidPhase, MolalityVPSSTP, PureFluidPhase, and WaterSSTP.

Definition at line 142 of file ThermoPhase.h.

Referenced by StickingCoverage::setContext().

## ◆ refPressure()

virtual doublereal refPressure | ( |  | ) | const
| inline virtual

Returns the reference pressure in Pa.

This function is a wrapper that calls the species thermo refPressure function.

Reimplemented in LatticeSolidPhase.

Definition at line 150 of file ThermoPhase.h.

References ThermoPhase::m_spthermo, and MultiSpeciesThermo::refPressure().

Referenced by MixtureFugacityTP::_updateReferenceStateThermo(), IdealGasPhase::addSpecies(), IdealSolidSolnPhase::addSpecies(), LatticePhase::addSpecies(), IdealGasPhase::entropy_mole(), MixtureFugacityTP::entropy_mole(), PengRobinson::getChemPotentials(), RedlichKwongMFTP::getChemPotentials(), IdealGasPhase::getEntropy_R(), MixtureFugacityTP::getEntropy_R(), PureFluidPhase::getEntropy_R_ref(), IdealGasPhase::getGibbs_RT(), MixtureFugacityTP::getGibbs_RT(), PureFluidPhase::getGibbs_RT_ref(), IdealGasPhase::getPartialMolarEntropies(), RedlichKwongMFTP::getPartialMolarEntropies(), IdealGasPhase::getPureGibbs(), MixtureFugacityTP::getPureGibbs(), IdealGasPhase::getStandardChemPotentials(), MixtureFugacityTP::getStandardChemPotentials(), MixtureFugacityTP::getStandardVolumes_ref(), ChemEquil::initialize(), StoichSubstance::initThermo(), IdealSolnGasVPSS::setToEquilState(), and IdealSolidSolnPhase::setToEquilState().

## ◆ minTemp()

virtual doublereal minTemp | ( | size_t | k = `npos` | ) | const
| inline virtual

Minimum temperature for which the thermodynamic data for the species or phase are valid.

If no argument is supplied, the value returned will be the lowest temperature at which the data for all species are valid. Otherwise, the value will be only for species k. This function is a wrapper that calls the species thermo minTemp function.

Parameters

  k | index of the species. Default is -1, which will return the max of the min value over all species.

Reimplemented in LatticeSolidPhase, PureFluidPhase, and VPStandardStateTP.

Definition at line 165 of file ThermoPhase.h.

References ThermoPhase::m_spthermo, and MultiSpeciesThermo::minTemp().

Referenced by MultiPhase::addPhase(), ChemEquil::equilibrate(), ThermoPhase::setState_HPorUV(), and ThermoPhase::setState_SPorSV().

## ◆ Hf298SS()

doublereal Hf298SS | ( | const size_t | k | ) | const
| inline

Report the 298 K Heat of Formation of the standard state of one species (J kmol-1)

The 298K Heat of Formation is defined as the enthalpy change to create the standard state of the species from its constituent elements in their standard states at 298 K and 1 bar.

Parameters

  k | species index

Returns
  the current value of the Heat of Formation at 298K and 1 bar

Definition at line 180 of file ThermoPhase.h.

References ThermoPhase::m_spthermo, and MultiSpeciesThermo::reportOneHf298().

## ◆ modifyOneHf298SS()

virtual void modifyOneHf298SS | ( | const size_t | k,
|  | const doublereal | Hf298New
| ) |  |
| inline virtual

Modify the value of the 298 K Heat of Formation of one species in the phase (J kmol-1)

The 298K heat of formation is defined as the enthalpy change to create the standard state of the species from its constituent elements in their standard states at 298 K and 1 bar.

Parameters

  k | Species k
  Hf298New | Specify the new value of the Heat of Formation at 298K and 1 bar

Reimplemented in LatticeSolidPhase.

Definition at line 195 of file ThermoPhase.h.

References ThermoPhase::invalidateCache(), ThermoPhase::m_spthermo, and MultiSpeciesThermo::modifyOneHf298().

## ◆ resetHf298()

void resetHf298 | ( | const size_t | k = `npos` | ) |
| virtual

Restore the original heat of formation of one or more species.

Resets changes made by modifyOneHf298SS(). If the species index is not specified, the heats of formation for all species are restored.

Reimplemented in LatticeSolidPhase.

Definition at line 45 of file ThermoPhase.cpp.

References ThermoPhase::invalidateCache(), ThermoPhase::m_spthermo, Cantera::npos, Phase::nSpecies(), and MultiSpeciesThermo::resetHf298().

## ◆ maxTemp()

virtual doublereal maxTemp | ( | size_t | k = `npos` | ) | const
| inline virtual

Maximum temperature for which the thermodynamic data for the species are valid.

If no argument is supplied, the value returned will be the highest temperature at which the data for all species are valid. Otherwise, the value will be only for species k. This function is a wrapper that calls the species thermo maxTemp function.

Parameters

  k | index of the species. Default is -1, which will return the min of the max value over all species.

Reimplemented in LatticeSolidPhase, PureFluidPhase, and VPStandardStateTP.

Definition at line 218 of file ThermoPhase.h.

References ThermoPhase::m_spthermo, and MultiSpeciesThermo::maxTemp().

Referenced by MultiPhase::addPhase(), ChemEquil::equilibrate(), ThermoPhase::setState_HPorUV(), ThermoPhase::setState_SPorSV(), and StFlow::StFlow().

## ◆ chargeNeutralityNecessary()

bool chargeNeutralityNecessary | ( |  | ) | const
| inline

Returns the chargeNeutralityNecessity boolean.

Some phases must have zero net charge in order for their thermodynamics functions to be valid. If this is so, then the value returned from this function is true. If this is not the case, then this is false. Now, ideal gases have this parameter set to false, while solution with molality- based activity coefficients have this parameter set to true.

Definition at line 230 of file ThermoPhase.h.

References ThermoPhase::m_chargeNeutralityNecessary.

Referenced by Cantera::chargeNeutralityElement().

## ◆ enthalpy_mole()

virtual doublereal enthalpy_mole | ( |  | ) | const
| inline virtual

Molar enthalpy. Units: J/kmol.

Reimplemented in DebyeHuckel, HMWSoln, IdealGasPhase, IdealMolalSoln, IdealSolidSolnPhase, IdealSolnGasVPSS, IonsFromNeutralVPSSTP, LatticePhase, LatticeSolidPhase, MargulesVPSSTP, MaskellSolidSolnPhase, MetalPhase, MixtureFugacityTP, PureFluidPhase, RedlichKisterVPSSTP, SingleSpeciesTP, and SurfPhase.

Definition at line 239 of file ThermoPhase.h.

Referenced by ThermoPhase::enthalpy_mass(), ThermoPhase::gibbs_mole(), and ThermoPhase::intEnergy_mole().

## ◆ intEnergy_mole()

virtual doublereal intEnergy_mole | ( |  | ) | const
| inline virtual

Molar internal energy. Units: J/kmol.

Reimplemented in IdealMolalSoln, LatticeSolidPhase, MetalPhase, PureFluidPhase, SingleSpeciesTP, and SurfPhase.

Definition at line 244 of file ThermoPhase.h.

References ThermoPhase::enthalpy_mole(), Phase::molarVolume(), and Phase::pressure().

Referenced by ThermoPhase::intEnergy_mass().

## ◆ entropy_mole()

virtual doublereal entropy_mole | ( |  | ) | const
| inline virtual

Molar entropy. Units: J/kmol/K.

Reimplemented in DebyeHuckel, HMWSoln, IdealGasPhase, IdealMolalSoln, IdealSolidSolnPhase, IdealSolnGasVPSS, IonsFromNeutralVPSSTP, LatticePhase, LatticeSolidPhase, MargulesVPSSTP, MaskellSolidSolnPhase, MetalPhase, MixtureFugacityTP, PureFluidPhase, RedlichKisterVPSSTP, SingleSpeciesTP, and SurfPhase.

Definition at line 249 of file ThermoPhase.h.

Referenced by ThermoPhase::entropy_mass(), and ThermoPhase::gibbs_mole().

## ◆ gibbs_mole()

virtual doublereal gibbs_mole | ( |  | ) | const
| inline virtual

Molar Gibbs function. Units: J/kmol.

Reimplemented in DebyeHuckel, HMWSoln, IdealMolalSoln, IdealSolidSolnPhase, IonsFromNeutralVPSSTP, LatticeSolidPhase, MetalPhase, PureFluidPhase, and SingleSpeciesTP.

Definition at line 254 of file ThermoPhase.h.

References ThermoPhase::enthalpy_mole(), ThermoPhase::entropy_mole(), and Phase::temperature().

Referenced by ThermoPhase::gibbs_mass().

## ◆ cp_mole()

virtual doublereal cp_mole | ( |  | ) | const
| inline virtual

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

Reimplemented in DebyeHuckel, HMWSoln, IdealGasPhase, IdealMolalSoln, IdealSolidSolnPhase, IdealSolnGasVPSS, IonsFromNeutralVPSSTP, LatticePhase, LatticeSolidPhase, MargulesVPSSTP, MetalPhase, PengRobinson, PureFluidPhase, RedlichKisterVPSSTP, RedlichKwongMFTP, SingleSpeciesTP, and SurfPhase.

Definition at line 259 of file ThermoPhase.h.

Referenced by ThermoPhase::cp_mass().

## ◆ cv_mole()

virtual doublereal cv_mole | ( |  | ) | const
| inline virtual

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

Reimplemented in HMWSoln, IdealGasPhase, IdealSolidSolnPhase, IdealSolnGasVPSS, IonsFromNeutralVPSSTP, LatticePhase, LatticeSolidPhase, MargulesVPSSTP, MetalPhase, PengRobinson, PureFluidPhase, RedlichKisterVPSSTP, RedlichKwongMFTP, SingleSpeciesTP, SurfPhase, and WaterSSTP.

Definition at line 264 of file ThermoPhase.h.

Referenced by ThermoPhase::cv_mass().

## ◆ isothermalCompressibility()

virtual doublereal isothermalCompressibility | ( |  | ) | const
| inline virtual

Returns the isothermal compressibility. Units: 1/Pa.

The isothermal compressibility is defined as

\[ \kappa_T = -\frac{1}{v}\left(\frac{\partial v}{\partial P}\right)_T \]

or

\[ \kappa_T = \frac{1}{\rho}\left(\frac{\partial \rho}{\partial P}\right)_T \]

Reimplemented in IdealGasPhase, IdealMolalSoln, PureFluidPhase, StoichSubstance, and WaterSSTP.

Definition at line 283 of file ThermoPhase.h.

Referenced by HMWSoln::cv_mole().

## ◆ thermalExpansionCoeff()

virtual doublereal thermalExpansionCoeff | ( |  | ) | const
| inline virtual

Return the volumetric thermal expansion coefficient. Units: 1/K.

The thermal expansion coefficient is defined as

\[ \beta = \frac{1}{v}\left(\frac{\partial v}{\partial T}\right)_P \]

Reimplemented in IdealGasPhase, IdealMolalSoln, PureFluidPhase, StoichSubstance, and WaterSSTP.

Definition at line 294 of file ThermoPhase.h.

## ◆ setElectricPotential()

void setElectricPotential | ( | doublereal | v | ) |
| inline

Set the electric potential of this phase (V).

This is used by classes InterfaceKinetics and EdgeKinetics to compute the rates of charge-transfer reactions, and in computing the electrochemical potentials of the species.

Each phase may have its own electric potential.

Parameters

  v | Input value of the electric potential in Volts

Definition at line 317 of file ThermoPhase.h.

References ThermoPhase::invalidateCache(), and ThermoPhase::m_phi.

## ◆ electricPotential()

doublereal electricPotential | ( |  | ) | const
| inline

Returns the electric potential of this phase (V).

Units are Volts (which are Joules/coulomb)

Definition at line 326 of file ThermoPhase.h.

References ThermoPhase::m_phi.

Referenced by InterfaceKinetics::_update_rates_phi(), ThermoPhase::getElectrochemPotentials(), and VCS_SOLVE::VCS_SOLVE().

## ◆ activityConvention()

int activityConvention | ( |  | ) | const
| virtual

This method returns the convention used in specification of the activities, of which there are currently two, molar- and molality-based conventions.

Currently, there are two activity conventions:

- Molar-based activities Unit activity of species at either a hypothetical pure solution of the species or at a hypothetical pure ideal solution at infinite dilution cAC_CONVENTION_MOLAR 0
  - default
- Molality-based activities (unit activity of solutes at a hypothetical 1 molal solution referenced to infinite dilution at all pressures and temperatures). cAC_CONVENTION_MOLALITY 1

Reimplemented in MolalityVPSSTP.

Definition at line 56 of file ThermoPhase.cpp.

References Cantera::cAC_CONVENTION_MOLAR.

Referenced by vcs_MultiPhaseEquil::reportCSV(), and VCS_SOLVE::VCS_SOLVE().

## ◆ standardStateConvention()

int standardStateConvention | ( |  | ) | const
| virtual

This method returns the convention used in specification of the standard state, of which there are currently two, temperature based, and variable pressure based.

Currently, there are two standard state conventions:

- Temperature-based activities cSS_CONVENTION_TEMPERATURE 0
  - default
- Variable Pressure and Temperature -based activities cSS_CONVENTION_VPSS 1
- Thermodynamics is set via slave ThermoPhase objects with nothing being carried out at this ThermoPhase object level cSS_CONVENTION_SLAVE 2

Reimplemented in LatticeSolidPhase, MixtureFugacityTP, and VPStandardStateTP.

Definition at line 61 of file ThermoPhase.cpp.

References ThermoPhase::m_ssConvention.

Referenced by Cantera::importPhase().

## ◆ standardConcentrationUnits()

Units standardConcentrationUnits | ( |  | ) | const
| virtual

Returns the units of the "standard concentration" for this phase.

These are the units of the values returned by the functions getActivityConcentrations() and standardConcentration(), which can vary between different ThermoPhase-derived classes, or change within a single class depending on input options. See the documentation for standardConcentration() for the derived class for specific details.

Reimplemented in GibbsExcessVPSSTP, IdealMolalSoln, IdealSolidSolnPhase, IdealSolnGasVPSS, LatticePhase, LatticeSolidPhase, MaskellSolidSolnPhase, MetalPhase, PureFluidPhase, and StoichSubstance.

Definition at line 66 of file ThermoPhase.cpp.

References Phase::nDim().

Referenced by Reaction::calculateRateCoeffUnits(), ThreeBodyReaction2::calculateRateCoeffUnits(), FalloffReaction2::calculateRateCoeffUnits(), and ChemicallyActivatedReaction2::calculateRateCoeffUnits().

## ◆ getActivityConcentrations()

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

This method returns an array of generalized concentrations.

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

Parameters

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

Reimplemented in MixtureFugacityTP, DebyeHuckel, GibbsExcessVPSSTP, HMWSoln, IdealGasPhase, IdealMolalSoln, IdealSolidSolnPhase, IdealSolnGasVPSS, LatticePhase, LatticeSolidPhase, MaskellSolidSolnPhase, MetalPhase, MolalityVPSSTP, PureFluidPhase, StoichSubstance, and SurfPhase.

Definition at line 404 of file ThermoPhase.h.

Referenced by InterfaceKinetics::_update_rates_C(), ThermoPhase::getActivities(), and GasKinetics::update_rates_C().

## ◆ standardConcentration()

virtual doublereal standardConcentration | ( | size_t | k = `0` | ) | const
| inline virtual

Return the standard concentration for the kth species.

The standard concentration \( C^0_k \) used to normalize the activity (that is, generalized) concentration. In many cases, this quantity will be the same for all species in a phase - for example, for an ideal gas \( C^0_k = P/\hat R T \). For this reason, this method returns a single value, instead of an array. However, for phases in which the standard concentration is species-specific (such as surface species of different sizes), this method may be called with an optional parameter indicating the species.

Parameters

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

Returns
  Returns the standard concentration. The units are by definition dependent on the ThermoPhase and kinetics manager representation.

Reimplemented in IdealSolidSolnPhase, DebyeHuckel, GibbsExcessVPSSTP, HMWSoln, IdealGasPhase, IdealMolalSoln, IdealSolnGasVPSS, LatticePhase, LatticeSolidPhase, MaskellSolidSolnPhase, MetalPhase, MolalityVPSSTP, PengRobinson, PureFluidPhase, RedlichKwongMFTP, StoichSubstance, and SurfPhase.

Definition at line 425 of file ThermoPhase.h.

Referenced by InterfaceKinetics::buildSurfaceArrhenius(), ThermoPhase::getActivities(), ThermoPhase::logStandardConc(), StickingCoverage::setContext(), and InterfaceKinetics::updateExchangeCurrentQuantities().

## ◆ logStandardConc()

doublereal logStandardConc | ( | size_t | k = `0` | ) | const
| virtual

Natural logarithm of the standard concentration of the kth species.

Parameters

  k | index of the species (defaults to zero)

Reimplemented in GibbsExcessVPSSTP, LatticePhase, LatticeSolidPhase, MaskellSolidSolnPhase, MetalPhase, StoichSubstance, and SurfPhase.

Definition at line 72 of file ThermoPhase.cpp.

References ThermoPhase::standardConcentration().

Referenced by InterfaceKinetics::updateMu0().

## ◆ getActivities()

void getActivities | ( | doublereal * | a | ) | const
| virtual

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

Note, for molality based formulations, this returns the molality based activities.

We resolve this function at this level by calling on the activityConcentration function. However, derived classes may want to override this default implementation.

Parameters

  a | Output vector of activities. Length: m_kk.

Reimplemented in PureFluidPhase, SingleSpeciesTP, DebyeHuckel, GibbsExcessVPSSTP, HMWSoln, IdealMolalSoln, and MolalityVPSSTP.

Definition at line 77 of file ThermoPhase.cpp.

References ThermoPhase::getActivityConcentrations(), Phase::nSpecies(), and ThermoPhase::standardConcentration().

Referenced by ThermoPhase::getCsvReportData(), and vcs_MultiPhaseEquil::reportCSV().

## ◆ getActivityCoefficients()

virtual void getActivityCoefficients | ( | doublereal * | ac | ) | const
| inline virtual

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

Parameters

  ac | Output vector of activity coefficients. Length: m_kk.

Reimplemented in PengRobinson, GibbsExcessVPSSTP, IdealGasPhase, IdealSolidSolnPhase, IdealSolnGasVPSS, IonsFromNeutralVPSSTP, LatticePhase, LatticeSolidPhase, MaskellSolidSolnPhase, MolalityVPSSTP, RedlichKwongMFTP, and SingleSpeciesTP.

Definition at line 454 of file ThermoPhase.h.

References Phase::m_kk.

Referenced by ChemEquil::calcEmoles(), MixtureFugacityTP::getActivityConcentrations(), ThermoPhase::getCsvReportData(), ThermoPhase::getLnActivityCoefficients(), and vcs_MultiPhaseEquil::reportCSV().

## ◆ getLnActivityCoefficients()

void getLnActivityCoefficients | ( | doublereal * | lnac | ) | const
| virtual

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

Parameters

  lnac | Output vector of ln activity coefficients. Length: m_kk.

Reimplemented in MargulesVPSSTP, and RedlichKisterVPSSTP.

Definition at line 85 of file ThermoPhase.cpp.

References ThermoPhase::getActivityCoefficients(), and Phase::m_kk.

Referenced by GibbsExcessVPSSTP::getActivityCoefficients().

## ◆ getChemPotentials_RT()

virtual void getChemPotentials_RT | ( | doublereal * | mu | ) | const
| inline virtual

Get the array of non-dimensional species chemical potentials These are partial molar Gibbs free energies.

\( \mu_k / \hat R T \). Units: unitless

Parameters

  mu | Output vector of dimensionless chemical potentials. Length: m_kk.

Reimplemented in IdealSolidSolnPhase, MaskellSolidSolnPhase, MixtureFugacityTP, RedlichKwongMFTP, VPStandardStateTP, and SingleSpeciesTP.

Definition at line 482 of file ThermoPhase.h.

## ◆ getChemPotentials()

virtual void getChemPotentials | ( | doublereal * | mu | ) | const
| inline virtual

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

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

Parameters

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

Reimplemented in PengRobinson, DebyeHuckel, HMWSoln, IdealGasPhase, IdealMolalSoln, IdealSolidSolnPhase, IdealSolnGasVPSS, IonsFromNeutralVPSSTP, LatticePhase, LatticeSolidPhase, MargulesVPSSTP, MaskellSolidSolnPhase, MetalPhase, PureFluidPhase, RedlichKisterVPSSTP, RedlichKwongMFTP, SingleSpeciesTP, and SurfPhase.

Definition at line 495 of file ThermoPhase.h.

Referenced by ChemEquil::estimateElementPotentials(), MixtureFugacityTP::getChemPotentials_RT(), VPStandardStateTP::getChemPotentials_RT(), MolalityVPSSTP::getCsvReportData(), ThermoPhase::getCsvReportData(), ThermoPhase::getElectrochemPotentials(), and vcs_MultiPhaseEquil::reportCSV().

## ◆ getElectrochemPotentials()

void getElectrochemPotentials | ( | doublereal * | mu | ) | const

Get the species electrochemical potentials.

These are partial molar quantities. This method adds a term \( F z_k \phi_p \) to each chemical potential. The electrochemical potential of species k in a phase p, \( \zeta_k \), is related to the chemical potential via the following equation,

     \f[
          \zeta_{k}(T,P) = \mu_{k}(T,P) + F z_k \phi_p
     \f]

Parameters

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

Definition at line 93 of file ThermoPhase.cpp.

References Phase::charge(), ThermoPhase::electricPotential(), Cantera::Faraday, ThermoPhase::getChemPotentials(), and Phase::m_kk.

Referenced by InterfaceKinetics::getDeltaElectrochemPotentials().

## ◆ getPartialMolarEnthalpies()

virtual void getPartialMolarEnthalpies | ( | doublereal * | hbar | ) | const
| inline virtual

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

Units (J/kmol)

Parameters

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

Reimplemented in PengRobinson, MetalPhase, DebyeHuckel, HMWSoln, IdealGasPhase, IdealMolalSoln, IdealSolidSolnPhase, IdealSolnGasVPSS, IonsFromNeutralVPSSTP, LatticePhase, LatticeSolidPhase, MargulesVPSSTP, MaskellSolidSolnPhase, PureFluidPhase, RedlichKisterVPSSTP, RedlichKwongMFTP, SingleSpeciesTP, and SurfPhase.

Definition at line 521 of file ThermoPhase.h.

Referenced by IdealGasConstPressureReactor::eval(), MolalityVPSSTP::getCsvReportData(), ThermoPhase::getCsvReportData(), InterfaceKinetics::getDeltaEnthalpy(), and Kinetics::reactionEnthalpy().

## ◆ getPartialMolarEntropies()

virtual void getPartialMolarEntropies | ( | doublereal * | sbar | ) | const
| inline virtual

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

Units: J/kmol/K.

Parameters

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

Reimplemented in PengRobinson, DebyeHuckel, HMWSoln, IdealGasPhase, IdealMolalSoln, IdealSolidSolnPhase, IdealSolnGasVPSS, IonsFromNeutralVPSSTP, LatticePhase, LatticeSolidPhase, MargulesVPSSTP, MaskellSolidSolnPhase, PureFluidPhase, RedlichKisterVPSSTP, RedlichKwongMFTP, SingleSpeciesTP, and SurfPhase.

Definition at line 531 of file ThermoPhase.h.

Referenced by MolalityVPSSTP::getCsvReportData(), ThermoPhase::getCsvReportData(), and InterfaceKinetics::getDeltaEntropy().

## ◆ getPartialMolarIntEnergies()

virtual void getPartialMolarIntEnergies | ( | doublereal * | ubar | ) | const
| inline virtual

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

Units: J/kmol.

Parameters

  ubar | Output vector of species partial molar internal energies. Length = m_kk. units are J/kmol.

Reimplemented in PengRobinson, IdealGasPhase, IdealSolnGasVPSS, PureFluidPhase, RedlichKwongMFTP, and SingleSpeciesTP.

Definition at line 541 of file ThermoPhase.h.

Referenced by IdealGasReactor::eval(), MolalityVPSSTP::getCsvReportData(), and ThermoPhase::getCsvReportData().

## ◆ getPartialMolarCp()

virtual void getPartialMolarCp | ( | doublereal * | cpbar | ) | const
| inline virtual

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

Units: J/kmol/K

Parameters

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

Reimplemented in PengRobinson, RedlichKwongMFTP, DebyeHuckel, HMWSoln, IdealGasPhase, IdealMolalSoln, IdealSolidSolnPhase, IdealSolnGasVPSS, LatticePhase, LatticeSolidPhase, MargulesVPSSTP, MaskellSolidSolnPhase, PureFluidPhase, RedlichKisterVPSSTP, SingleSpeciesTP, and SurfPhase.

Definition at line 552 of file ThermoPhase.h.

Referenced by IonsFromNeutralVPSSTP::cp_mole(), IonsFromNeutralVPSSTP::cv_mole(), MolalityVPSSTP::getCsvReportData(), and ThermoPhase::getCsvReportData().

## ◆ getPartialMolarVolumes()

virtual void getPartialMolarVolumes | ( | doublereal * | vbar | ) | const
| inline virtual

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

Units: m^3/kmol.

Parameters

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

Reimplemented in BinarySolutionTabulatedThermo, PengRobinson, DebyeHuckel, GibbsExcessVPSSTP, HMWSoln, IdealGasPhase, IdealMolalSoln, IdealSolidSolnPhase, IdealSolnGasVPSS, LatticePhase, LatticeSolidPhase, MargulesVPSSTP, MaskellSolidSolnPhase, PureFluidPhase, RedlichKisterVPSSTP, RedlichKwongMFTP, SingleSpeciesTP, and SurfPhase.

Definition at line 562 of file ThermoPhase.h.

Referenced by MolalityVPSSTP::getCsvReportData(), ThermoPhase::getCsvReportData(), and vcs_MultiPhaseEquil::reportCSV().

## ◆ getStandardChemPotentials()

virtual void getStandardChemPotentials | ( | doublereal * | mu | ) | const
| inline virtual

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

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

Parameters

  mu | Output vector of chemical potentials. Length: m_kk.

Reimplemented in WaterSSTP, IdealGasPhase, LatticePhase, MaskellSolidSolnPhase, MixtureFugacityTP, PureFluidPhase, VPStandardStateTP, IdealSolidSolnPhase, LatticeSolidPhase, MetalPhase, StoichSubstance, and SurfPhase.

Definition at line 580 of file ThermoPhase.h.

Referenced by SingleSpeciesTP::getChemPotentials(), SingleSpeciesTP::getChemPotentials_RT(), InterfaceKinetics::getDeltaSSGibbs(), vcs_MultiPhaseEquil::reportCSV(), InterfaceKinetics::updateExchangeCurrentQuantities(), GasKinetics::updateKc(), and InterfaceKinetics::updateMu0().

## ◆ getEnthalpy_RT()

virtual void getEnthalpy_RT | ( | doublereal * | hrt | ) | const
| inline virtual

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

Parameters

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

Reimplemented in IdealGasPhase, IdealSolidSolnPhase, LatticePhase, MetalPhase, MixtureFugacityTP, PureFluidPhase, StoichSubstance, SurfPhase, VPStandardStateTP, and WaterSSTP.

Definition at line 590 of file ThermoPhase.h.

Referenced by InterfaceKinetics::getDeltaSSEnthalpy(), and SingleSpeciesTP::getPartialMolarEnthalpies().

## ◆ getEntropy_R()

virtual void getEntropy_R | ( | doublereal * | sr | ) | const
| inline virtual

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

Parameters

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

Reimplemented in IdealGasPhase, IdealSolidSolnPhase, LatticePhase, MetalPhase, MixtureFugacityTP, PureFluidPhase, StoichSubstance, SurfPhase, VPStandardStateTP, and WaterSSTP.

Definition at line 600 of file ThermoPhase.h.

Referenced by InterfaceKinetics::getDeltaSSEntropy(), and SingleSpeciesTP::getPartialMolarEntropies().

## ◆ getGibbs_RT()

virtual void getGibbs_RT | ( | doublereal * | grt | ) | const
| inline virtual

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

Parameters

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

Reimplemented in IdealGasPhase, IdealSolidSolnPhase, LatticePhase, MixtureFugacityTP, PureFluidPhase, StoichSubstance, SurfPhase, VPStandardStateTP, and WaterSSTP.

Definition at line 610 of file ThermoPhase.h.

Referenced by SingleSpeciesTP::getPureGibbs().

## ◆ getPureGibbs()

virtual void getPureGibbs | ( | doublereal * | gpure | ) | const
| inline virtual

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

Units are Joules/kmol

Parameters

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

Reimplemented in SurfPhase, IdealGasPhase, IdealSolidSolnPhase, LatticePhase, MaskellSolidSolnPhase, MixtureFugacityTP, SingleSpeciesTP, and VPStandardStateTP.

Definition at line 621 of file ThermoPhase.h.

## ◆ getIntEnergy_RT()

virtual void getIntEnergy_RT | ( | doublereal * | urt | ) | const
| inline virtual

Returns the vector of nondimensional Internal Energies of the standard state species at the current T and P of the solution.

Parameters

  urt | output vector of nondimensional standard state internal energies of the species. Length: m_kk.

Reimplemented in IdealGasPhase, IdealSolidSolnPhase, MixtureFugacityTP, StoichSubstance, VPStandardStateTP, and WaterSSTP.

Definition at line 631 of file ThermoPhase.h.

Referenced by SingleSpeciesTP::getPartialMolarIntEnergies().

## ◆ getCp_R()

virtual void getCp_R | ( | doublereal * | cpr | ) | const
| inline virtual

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

Parameters

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

Reimplemented in IdealGasPhase, IdealSolidSolnPhase, LatticePhase, MixtureFugacityTP, StoichSubstance, SurfPhase, VPStandardStateTP, and WaterSSTP.

Definition at line 642 of file ThermoPhase.h.

Referenced by SingleSpeciesTP::cp_mole(), and SingleSpeciesTP::getPartialMolarCp().

## ◆ getStandardVolumes()

virtual void getStandardVolumes | ( | doublereal * | vol | ) | const
| inline virtual

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

units = m^3 / kmol

Parameters

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

Reimplemented in SingleSpeciesTP, IdealGasPhase, IdealSolidSolnPhase, LatticePhase, MixtureFugacityTP, SurfPhase, and VPStandardStateTP.

Definition at line 654 of file ThermoPhase.h.

## ◆ getEnthalpy_RT_ref()

virtual void getEnthalpy_RT_ref | ( | doublereal * | hrt | ) | const
| inline virtual

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

Parameters

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

Reimplemented in IdealGasPhase, IdealSolidSolnPhase, MixtureFugacityTP, PureFluidPhase, SingleSpeciesTP, SurfPhase, VPStandardStateTP, and WaterSSTP.

Definition at line 669 of file ThermoPhase.h.

## ◆ getGibbs_RT_ref()

virtual void getGibbs_RT_ref | ( | doublereal * | grt | ) | const
| inline virtual

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

Parameters

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

Reimplemented in IdealGasPhase, IdealSolidSolnPhase, LatticePhase, LatticeSolidPhase, MixtureFugacityTP, PureFluidPhase, SingleSpeciesTP, SurfPhase, VPStandardStateTP, and WaterSSTP.

Definition at line 680 of file ThermoPhase.h.

## ◆ getGibbs_ref()

virtual void getGibbs_ref | ( | doublereal * | g | ) | const
| inline virtual

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

Parameters

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

Reimplemented in IdealGasPhase, IdealSolidSolnPhase, LatticePhase, LatticeSolidPhase, MixtureFugacityTP, PureFluidPhase, SingleSpeciesTP, VPStandardStateTP, and WaterSSTP.

Definition at line 691 of file ThermoPhase.h.

## ◆ getEntropy_R_ref()

virtual void getEntropy_R_ref | ( | doublereal * | er | ) | const
| inline virtual

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

Parameters

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

Reimplemented in IdealGasPhase, IdealSolidSolnPhase, MixtureFugacityTP, PureFluidPhase, SingleSpeciesTP, SurfPhase, VPStandardStateTP, and WaterSSTP.

Definition at line 702 of file ThermoPhase.h.

## ◆ getIntEnergy_RT_ref()

virtual void getIntEnergy_RT_ref | ( | doublereal * | urt | ) | const
| inline virtual

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.

Parameters

  urt | Output vector of nondimensional reference state internal energies of the species. Length: m_kk

Reimplemented in IdealGasPhase, IdealSolidSolnPhase, and StoichSubstance.

Definition at line 713 of file ThermoPhase.h.

## ◆ getCp_R_ref()

virtual void getCp_R_ref | ( | doublereal * | cprt | ) | const
| inline virtual

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

Parameters

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

Reimplemented in IdealGasPhase, IdealSolidSolnPhase, MixtureFugacityTP, SingleSpeciesTP, SurfPhase, VPStandardStateTP, and WaterSSTP.

Definition at line 725 of file ThermoPhase.h.

Referenced by HighPressureGasTransport::thermalConductivity(), and MultiTransport::updateThermal_T().

## ◆ getStandardVolumes_ref()

virtual void getStandardVolumes_ref | ( | doublereal * | vol | ) | const
| inline virtual

Get the molar volumes of the species reference states at the current T and P_ref of the solution.

units = m^3 / kmol

Parameters

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

Reimplemented in IdealGasPhase, MixtureFugacityTP, VPStandardStateTP, and WaterSSTP.

Definition at line 737 of file ThermoPhase.h.

## ◆ enthalpy_mass()

doublereal enthalpy_mass | ( |  | ) | const
| inline

Specific enthalpy. Units: J/kg.

Definition at line 748 of file ThermoPhase.h.

References ThermoPhase::enthalpy_mole(), and Phase::meanMolecularWeight().

Referenced by ChemEquil::equilibrate(), ConstPressureReactor::getState(), SingleSpeciesTP::setState_HP(), and ThermoPhase::setState_HPorUV().

## ◆ intEnergy_mass()

doublereal intEnergy_mass | ( |  | ) | const
| inline

Specific internal energy. Units: J/kg.

Definition at line 753 of file ThermoPhase.h.

References ThermoPhase::intEnergy_mole(), and Phase::meanMolecularWeight().

Referenced by ChemEquil::equilibrate(), ThermoPhase::setState_HPorUV(), and SingleSpeciesTP::setState_UV().

## ◆ entropy_mass()

doublereal entropy_mass | ( |  | ) | const
| inline

Specific entropy. Units: J/kg/K.

Definition at line 758 of file ThermoPhase.h.

References ThermoPhase::entropy_mole(), and Phase::meanMolecularWeight().

Referenced by ChemEquil::equilibrate(), SingleSpeciesTP::setState_SP(), ThermoPhase::setState_SPorSV(), and SingleSpeciesTP::setState_SV().

## ◆ gibbs_mass()

doublereal gibbs_mass | ( |  | ) | const
| inline

Specific Gibbs function. Units: J/kg.

Definition at line 763 of file ThermoPhase.h.

References ThermoPhase::gibbs_mole(), and Phase::meanMolecularWeight().

## ◆ cp_mass()

doublereal cp_mass | ( |  | ) | const
| inline

Specific heat at constant pressure. Units: J/kg/K.

Definition at line 768 of file ThermoPhase.h.

References ThermoPhase::cp_mole(), and Phase::meanMolecularWeight().

Referenced by IdealGasConstPressureReactor::eval(), UnityLewisTransport::getMixDiffCoeffs(), UnityLewisTransport::getMixDiffCoeffsMass(), SingleSpeciesTP::setState_HP(), ThermoPhase::setState_HPorUV(), SingleSpeciesTP::setState_SP(), ThermoPhase::setState_SPorSV(), and StFlow::updateThermo().

## ◆ cv_mass()

doublereal cv_mass | ( |  | ) | const
| inline

Specific heat at constant volume. Units: J/kg/K.

Definition at line 773 of file ThermoPhase.h.

References ThermoPhase::cv_mole(), and Phase::meanMolecularWeight().

Referenced by IdealGasReactor::eval(), ThermoPhase::setState_HPorUV(), ThermoPhase::setState_SPorSV(), SingleSpeciesTP::setState_SV(), and SingleSpeciesTP::setState_UV().

## ◆ RT()

doublereal RT | ( |  | ) | const
| inline

Return the Gas Constant multiplied by the current temperature.

The units are Joules kmol-1

Definition at line 782 of file ThermoPhase.h.

References Cantera::GasConstant, and Phase::temperature().

Referenced by BinarySolutionTabulatedThermo::_updateThermo(), IdealGasPhase::enthalpy_mole(), IdealSolidSolnPhase::enthalpy_mole(), IdealSolnGasVPSS::enthalpy_mole(), LatticePhase::enthalpy_mole(), MixtureFugacityTP::enthalpy_mole(), PengRobinson::getActivityCoefficients(), RedlichKwongMFTP::getActivityCoefficients(), MixtureFugacityTP::getActivityConcentrations(), PengRobinson::getChemPotentials(), DebyeHuckel::getChemPotentials(), HMWSoln::getChemPotentials(), IdealGasPhase::getChemPotentials(), IdealMolalSoln::getChemPotentials(), IdealSolidSolnPhase::getChemPotentials(), IdealSolnGasVPSS::getChemPotentials(), IonsFromNeutralVPSSTP::getChemPotentials(), LatticePhase::getChemPotentials(), MargulesVPSSTP::getChemPotentials(), RedlichKisterVPSSTP::getChemPotentials(), RedlichKwongMFTP::getChemPotentials(), SurfPhase::getChemPotentials(), MixtureFugacityTP::getChemPotentials_RT(), RedlichKwongMFTP::getChemPotentials_RT(), VPStandardStateTP::getChemPotentials_RT(), SingleSpeciesTP::getChemPotentials_RT(), InterfaceKinetics::getDeltaSSEnthalpy(), IdealSolidSolnPhase::getEnthalpy_RT(), LatticePhase::getEnthalpy_RT(), PureFluidPhase::getEnthalpy_RT(), StoichSubstance::getEnthalpy_RT(), SurfPhase::getEnthalpy_RT(), WaterSSTP::getEnthalpy_RT(), GasKinetics::getEquilibriumConstants(), InterfaceKinetics::getEquilibriumConstants(), IdealGasPhase::getGibbs_ref(), IdealSolidSolnPhase::getGibbs_ref(), LatticePhase::getGibbs_ref(), LatticeSolidPhase::getGibbs_ref(), MixtureFugacityTP::getGibbs_ref(), PureFluidPhase::getGibbs_ref(), SingleSpeciesTP::getGibbs_ref(), VPStandardStateTP::getGibbs_ref(), WaterSSTP::getGibbs_ref(), IdealSolidSolnPhase::getGibbs_RT(), LatticePhase::getGibbs_RT(), PureFluidPhase::getGibbs_RT(), SurfPhase::getGibbs_RT(), WaterSSTP::getGibbs_RT(), IdealSolidSolnPhase::getIntEnergy_RT(), StoichSubstance::getIntEnergy_RT(), VPStandardStateTP::getIntEnergy_RT(), IdealSolidSolnPhase::getIntEnergy_RT_ref(), StoichSubstance::getIntEnergy_RT_ref(), DebyeHuckel::getPartialMolarCp(), HMWSoln::getPartialMolarCp(), PengRobinson::getPartialMolarEnthalpies(), DebyeHuckel::getPartialMolarEnthalpies(), HMWSoln::getPartialMolarEnthalpies(), IdealGasPhase::getPartialMolarEnthalpies(), IdealMolalSoln::getPartialMolarEnthalpies(), IdealSolidSolnPhase::getPartialMolarEnthalpies(), IdealSolnGasVPSS::getPartialMolarEnthalpies(), IonsFromNeutralVPSSTP::getPartialMolarEnthalpies(), LatticePhase::getPartialMolarEnthalpies(), MargulesVPSSTP::getPartialMolarEnthalpies(), RedlichKwongMFTP::getPartialMolarEnthalpies(), SingleSpeciesTP::getPartialMolarEnthalpies(), SurfPhase::getPartialMolarEnthalpies(), DebyeHuckel::getPartialMolarEntropies(), HMWSoln::getPartialMolarEntropies(), IdealGasPhase::getPartialMolarIntEnergies(), IdealSolnGasVPSS::getPartialMolarIntEnergies(), SingleSpeciesTP::getPartialMolarIntEnergies(), PengRobinson::getPartialMolarVolumes(), DebyeHuckel::getPartialMolarVolumes(), HMWSoln::getPartialMolarVolumes(), RedlichKwongMFTP::getPartialMolarVolumes(), IdealGasPhase::getPureGibbs(), IdealSolidSolnPhase::getPureGibbs(), LatticePhase::getPureGibbs(), MixtureFugacityTP::getPureGibbs(), SingleSpeciesTP::getPureGibbs(), VPStandardStateTP::getPureGibbs(), IdealGasPhase::getStandardChemPotentials(), LatticePhase::getStandardChemPotentials(), MixtureFugacityTP::getStandardChemPotentials(), VPStandardStateTP::getStandardChemPotentials(), StoichSubstance::getStandardChemPotentials(), MixtureFugacityTP::getStandardVolumes(), IdealGasPhase::getStandardVolumes_ref(), MixtureFugacityTP::getStandardVolumes_ref(), IdealSolidSolnPhase::gibbs_mole(), HMWSoln::relative_enthalpy(), IdealGasPhase::setPressure(), IdealGasPhase::standardConcentration(), GasKinetics::updateKc(), InterfaceKinetics::updateKc(), InterfaceKinetics::updateMu0(), and MixtureFugacityTP::z().

## ◆ setState_TPX() [1/3]

void setState_TPX | ( | doublereal | t,
|  | doublereal | p,
|  | const doublereal * | x
| ) |  |
| virtual

Set the temperature (K), pressure (Pa), and mole fractions.

Note, the mole fractions are set first before the pressure is set. Setting the pressure may involve the solution of a nonlinear equation.

Parameters

  t | Temperature (K)
  p | Pressure (Pa)
  x | Vector of mole fractions. Length is equal to m_kk.

Definition at line 102 of file ThermoPhase.cpp.

References Phase::setMoleFractions(), and ThermoPhase::setState_TP().

Referenced by MultiTransport::getMassFluxes(), DustyGasTransport::getMolarFluxes(), MultiPhase::setMoles(), and MultiPhase::setPhaseMoleFractions().

## ◆ setState_TPX() [2/3]

void setState_TPX | ( | doublereal | t,
|  | doublereal | p,
|  | const compositionMap & | x
| ) |  |
| virtual

Set the temperature (K), pressure (Pa), and mole fractions.

Note, the mole fractions are set first before the pressure is set. Setting the pressure may involve the solution of a nonlinear equation.

Parameters

  t | Temperature (K)
  p | Pressure (Pa)
  x | Composition map of mole fractions. Species not in the composition map are assumed to have zero mole fraction

Definition at line 108 of file ThermoPhase.cpp.

References Phase::setMoleFractionsByName(), and ThermoPhase::setState_TP().

## ◆ setState_TPX() [3/3]

void setState_TPX | ( | doublereal | t,
|  | doublereal | p,
|  | const std::string & | x
| ) |  |
| virtual

Set the temperature (K), pressure (Pa), and mole fractions.

Note, the mole fractions are set first before the pressure is set. Setting the pressure may involve the solution of a nonlinear equation.

Parameters

  t | Temperature (K)
  p | Pressure (Pa)
  x | String containing a composition map of the mole fractions. Species not in the composition map are assumed to have zero mole fraction

Definition at line 114 of file ThermoPhase.cpp.

References Phase::setMoleFractionsByName(), and ThermoPhase::setState_TP().

## ◆ setState_TPY() [1/3]

void setState_TPY | ( | doublereal | t,
|  | doublereal | p,
|  | const doublereal * | y
| ) |  |
| virtual

Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase.

Note, the mass fractions are set first before the pressure is set. Setting the pressure may involve the solution of a nonlinear equation.

Parameters

  t | Temperature (K)
  p | Pressure (Pa)
  y | Vector of mass fractions. Length is equal to m_kk.

Definition at line 120 of file ThermoPhase.cpp.

References Phase::setMassFractions(), and ThermoPhase::setState_TP().

## ◆ setState_TPY() [2/3]

void setState_TPY | ( | doublereal | t,
|  | doublereal | p,
|  | const compositionMap & | y
| ) |  |
| virtual

Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase.

Note, the mass fractions are set first before the pressure is set. Setting the pressure may involve the solution of a nonlinear equation.

Parameters

  t | Temperature (K)
  p | Pressure (Pa)
  y | Composition map of mass fractions. Species not in the composition map are assumed to have zero mass fraction

Definition at line 126 of file ThermoPhase.cpp.

References Phase::setMassFractionsByName(), and ThermoPhase::setState_TP().

## ◆ setState_TPY() [3/3]

void setState_TPY | ( | doublereal | t,
|  | doublereal | p,
|  | const std::string & | y
| ) |  |
| virtual

Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase.

Note, the mass fractions are set first before the pressure is set. Setting the pressure may involve the solution of a nonlinear equation.

Parameters

  t | Temperature (K)
  p | Pressure (Pa)
  y | String containing a composition map of the mass fractions. Species not in the composition map are assumed to have zero mass fraction

Definition at line 132 of file ThermoPhase.cpp.

References Phase::setMassFractionsByName(), and ThermoPhase::setState_TP().

## ◆ setState_TP()

void setState_TP | ( | doublereal | t,
|  | doublereal | p
| ) |  |
| virtual

Set the temperature (K) and pressure (Pa)

Setting the pressure may involve the solution of a nonlinear equation.

Parameters

  t | Temperature (K)
  p | Pressure (Pa)

Reimplemented in VPStandardStateTP.

Definition at line 138 of file ThermoPhase.cpp.

References Phase::density(), Phase::setPressure(), Phase::setState_TR(), Phase::setTemperature(), and Phase::temperature().

Referenced by ImplicitSurfChem::setCommonState_TP(), ThermoPhase::setState(), SingleSpeciesTP::setState_HP(), SingleSpeciesTP::setState_SP(), ThermoPhase::setState_TPX(), ThermoPhase::setState_TPY(), MixtureFugacityTP::setStateFromXML(), Cantera::setupPhase(), and IdealGasConstPressureReactor::updateState().

## ◆ setState_PX()

void setState_PX | ( | doublereal | p,
|  | doublereal * | x
| ) |  |
| virtual

Set the pressure (Pa) and mole fractions.

Note, the mole fractions are set first before the pressure is set. Setting the pressure may involve the solution of a nonlinear equation.

Parameters

  p | Pressure (Pa)
  x | Vector of mole fractions. Length is equal to m_kk.

Definition at line 187 of file ThermoPhase.cpp.

References Phase::setMoleFractions(), and Phase::setPressure().

Referenced by IdealSolnGasVPSS::setToEquilState(), IdealGasPhase::setToEquilState(), and IdealSolidSolnPhase::setToEquilState().

## ◆ setState_PY()

void setState_PY | ( | doublereal | p,
|  | doublereal * | y
| ) |  |
| virtual

Set the internally stored pressure (Pa) and mass fractions.

Note, the temperature is held constant during this operation. Note, the mass fractions are set first before the pressure is set. Setting the pressure may involve the solution of a nonlinear equation.

Parameters

  p | Pressure (Pa)
  y | Vector of mass fractions. Length is equal to m_kk.

Definition at line 193 of file ThermoPhase.cpp.

References Phase::setMassFractions(), and Phase::setPressure().

## ◆ setState_HP()

void setState_HP | ( | double | h,
|  | double | p,
|  | double | tol = `1e-9`
| ) |  |
| virtual

Set the internally stored specific enthalpy (J/kg) and pressure (Pa) of the phase.

Parameters

  h | Specific enthalpy (J/kg)
  p | Pressure (Pa)
  tol | Optional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated.

Reimplemented in PureFluidPhase, and SingleSpeciesTP.

Definition at line 199 of file ThermoPhase.cpp.

References ThermoPhase::setState_HPorUV().

Referenced by ConstPressureReactor::updateState().

## ◆ setState_UV()

void setState_UV | ( | double | u,
|  | double | v,
|  | double | tol = `1e-9`
| ) |  |
| virtual

Set the specific internal energy (J/kg) and specific volume (m^3/kg).

This function fixes the internal state of the phase so that the specific internal energy and specific volume have the value of the input parameters.

Parameters

  u | specific internal energy (J/kg)
  v | specific volume (m^3/kg).
  tol | Optional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated.

Reimplemented in PureFluidPhase, and SingleSpeciesTP.

Definition at line 204 of file ThermoPhase.cpp.

References Phase::assertCompressible(), and ThermoPhase::setState_HPorUV().

## ◆ setState_SP()

void setState_SP | ( | double | s,
|  | double | p,
|  | double | tol = `1e-9`
| ) |  |
| virtual

Set the specific entropy (J/kg/K) and pressure (Pa).

This function fixes the internal state of the phase so that the specific entropy and the pressure have the value of the input parameters.

Parameters

  s | specific entropy (J/kg/K)
  p | specific pressure (Pa).
  tol | Optional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated.

Reimplemented in PureFluidPhase, and SingleSpeciesTP.

Definition at line 518 of file ThermoPhase.cpp.

References ThermoPhase::setState_SPorSV().

## ◆ setState_SV()

void setState_SV | ( | double | s,
|  | double | v,
|  | double | tol = `1e-9`
| ) |  |
| virtual

Set the specific entropy (J/kg/K) and specific volume (m^3/kg).

This function fixes the internal state of the phase so that the specific entropy and specific volume have the value of the input parameters.

Parameters

  s | specific entropy (J/kg/K)
  v | specific volume (m^3/kg).
  tol | Optional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated.

Reimplemented in PureFluidPhase, and SingleSpeciesTP.

Definition at line 523 of file ThermoPhase.cpp.

References Phase::assertCompressible(), and ThermoPhase::setState_SPorSV().

## ◆ setState_ST()

virtual void setState_ST | ( | double | s,
|  | double | t,
|  | double | tol = `1e-9`
| ) |  |
| inline virtual

Set the specific entropy (J/kg/K) and temperature (K).

This function fixes the internal state of the phase so that the specific entropy and temperature have the value of the input parameters. This base class function will throw an exception if not overridden.

Parameters

  s | specific entropy (J/kg/K)
  t | temperature (K)
  tol | Optional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated.

Reimplemented in PureFluidPhase.

Definition at line 965 of file ThermoPhase.h.

## ◆ setState_TV()

virtual void setState_TV | ( | double | t,
|  | double | v,
|  | double | tol = `1e-9`
| ) |  |
| inline virtual

Set the temperature (K) and specific volume (m^3/kg).

This function fixes the internal state of the phase so that the temperature and specific volume have the value of the input parameters. This base class function will throw an exception if not overridden.

Parameters

  t | temperature (K)
  v | specific volume (m^3/kg)
  tol | Optional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated.

Reimplemented in PureFluidPhase.

Definition at line 981 of file ThermoPhase.h.

## ◆ setState_PV()

virtual void setState_PV | ( | double | p,
|  | double | v,
|  | double | tol = `1e-9`
| ) |  |
| inline virtual

Set the pressure (Pa) and specific volume (m^3/kg).

This function fixes the internal state of the phase so that the pressure and specific volume have the value of the input parameters. This base class function will throw an exception if not overridden.

Parameters

  p | pressure (Pa)
  v | specific volume (m^3/kg)
  tol | Optional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated.

Reimplemented in PureFluidPhase.

Definition at line 997 of file ThermoPhase.h.

## ◆ setState_UP()

virtual void setState_UP | ( | double | u,
|  | double | p,
|  | double | tol = `1e-9`
| ) |  |
| inline virtual

Set the specific internal energy (J/kg) and pressure (Pa).

This function fixes the internal state of the phase so that the specific internal energy and pressure have the value of the input parameters. This base class function will throw an exception if not overridden.

Parameters

  u | specific internal energy (J/kg)
  p | pressure (Pa)
  tol | Optional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated.

Reimplemented in PureFluidPhase.

Definition at line 1013 of file ThermoPhase.h.

## ◆ setState_VH()

virtual void setState_VH | ( | double | v,
|  | double | h,
|  | double | tol = `1e-9`
| ) |  |
| inline virtual

Set the specific volume (m^3/kg) and the specific enthalpy (J/kg)

This function fixes the internal state of the phase so that the specific volume and the specific enthalpy have the value of the input parameters. This base class function will throw an exception if not overridden.

Parameters

  v | specific volume (m^3/kg)
  h | specific enthalpy (J/kg)
  tol | Optional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated.

Reimplemented in PureFluidPhase.

Definition at line 1029 of file ThermoPhase.h.

## ◆ setState_TH()

virtual void setState_TH | ( | double | t,
|  | double | h,
|  | double | tol = `1e-9`
| ) |  |
| inline virtual

Set the temperature (K) and the specific enthalpy (J/kg)

This function fixes the internal state of the phase so that the temperature and specific enthalpy have the value of the input parameters. This base class function will throw an exception if not overridden.

Parameters

  t | temperature (K)
  h | specific enthalpy (J/kg)
  tol | Optional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated.

Reimplemented in PureFluidPhase.

Definition at line 1045 of file ThermoPhase.h.

## ◆ setState_SH()

virtual void setState_SH | ( | double | s,
|  | double | h,
|  | double | tol = `1e-9`
| ) |  |
| inline virtual

Set the specific entropy (J/kg/K) and the specific enthalpy (J/kg)

This function fixes the internal state of the phase so that the temperature and pressure have the value of the input parameters. This base class function will throw an exception if not overridden.

Parameters

  s | specific entropy (J/kg/K)
  h | specific enthalpy (J/kg)
  tol | Optional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated.

Reimplemented in PureFluidPhase.

Definition at line 1061 of file ThermoPhase.h.

## ◆ setState_RP()

virtual void setState_RP | ( | doublereal | rho,
|  | doublereal | p
| ) |  |
| inline virtual

Set the density (kg/m**3) and pressure (Pa) at constant composition.

This method must be reimplemented in derived classes, where it may involve the solution of a nonlinear equation. Within Cantera, the independent variable is the density. Therefore, this function solves for the temperature that will yield the desired input pressure and density. The composition is held constant during this process.

This base class function will print an error, if not overridden.

Parameters

  rho | Density (kg/m^3)
  p | Pressure (Pa)

Reimplemented in IdealGasPhase.

Definition at line 1078 of file ThermoPhase.h.

Referenced by ThermoPhase::setState_RPX(), and ThermoPhase::setState_RPY().

## ◆ setState_RPX() [1/3]

void setState_RPX | ( | doublereal | rho,
|  | doublereal | p,
|  | const doublereal * | x
| ) |  |
| virtual

Set the density (kg/m**3), pressure (Pa) and mole fractions.

Note, the mole fractions are set first before the density and pressure are set. Setting the pressure may involve the solution of a nonlinear equation.

Parameters

  rho | Density (kg/m^3)
  p | Pressure (Pa)
  x | Vector of mole fractions. Length is equal to m_kk.

Definition at line 151 of file ThermoPhase.cpp.

References Phase::setMoleFractions(), and ThermoPhase::setState_RP().

## ◆ setState_RPX() [2/3]

void setState_RPX | ( | doublereal | rho,
|  | doublereal | p,
|  | const compositionMap & | x
| ) |  |
| virtual

Set the density (kg/m**3), pressure (Pa) and mole fractions.

Note, the mole fractions are set first before the density and pressure are set. Setting the pressure may involve the solution of a nonlinear equation.

Parameters

  rho | Density (kg/m^3)
  p | Pressure (Pa)
  x | Composition map of mole fractions. Species not in the composition map are assumed to have zero mole fraction

Definition at line 157 of file ThermoPhase.cpp.

References Phase::setMoleFractionsByName(), and ThermoPhase::setState_RP().

## ◆ setState_RPX() [3/3]

void setState_RPX | ( | doublereal | rho,
|  | doublereal | p,
|  | const std::string & | x
| ) |  |
| virtual

Set the density (kg/m**3), pressure (Pa) and mole fractions.

Note, the mole fractions are set first before the density and pressure are set. Setting the pressure may involve the solution of a nonlinear equation.

Parameters

  rho | Density (kg/m^3)
  p | Pressure (Pa)
  x | String containing a composition map of the mole fractions. Species not in the composition map are assumed to have zero mole fraction

Definition at line 163 of file ThermoPhase.cpp.

References Phase::setMoleFractionsByName(), and ThermoPhase::setState_RP().

## ◆ setState_RPY() [1/3]

void setState_RPY | ( | doublereal | rho,
|  | doublereal | p,
|  | const doublereal * | y
| ) |  |
| virtual

Set the density (kg/m**3), pressure (Pa) and mass fractions.

Note, the mass fractions are set first before the density and pressure are set. Setting the pressure may involve the solution of a nonlinear equation.

Parameters

  rho | Density (kg/m^3)
  p | Pressure (Pa)
  y | Vector of mole fractions. Length is equal to m_kk.

Definition at line 169 of file ThermoPhase.cpp.

References Phase::setMassFractions(), and ThermoPhase::setState_RP().

## ◆ setState_RPY() [2/3]

void setState_RPY | ( | doublereal | rho,
|  | doublereal | p,
|  | const compositionMap & | y
| ) |  |
| virtual

Set the density (kg/m**3), pressure (Pa) and mass fractions.

Note, the mass fractions are set first before the density and pressure are set. Setting the pressure may involve the solution of a nonlinear equation.

Parameters

  rho | Density (kg/m^3)
  p | Pressure (Pa)
  y | Composition map of mole fractions. Species not in the composition map are assumed to have zero mole fraction

Definition at line 175 of file ThermoPhase.cpp.

References Phase::setMassFractionsByName(), and ThermoPhase::setState_RP().

## ◆ setState_RPY() [3/3]

void setState_RPY | ( | doublereal | rho,
|  | doublereal | p,
|  | const std::string & | y
| ) |  |
| virtual

Set the density (kg/m**3), pressure (Pa) and mass fractions.

Note, the mass fractions are set first before the density and pressure are set. Setting the pressure may involve the solution of a nonlinear equation.

Parameters

  rho | Density (kg/m^3)
  p | Pressure (Pa)
  y | String containing a composition map of the mole fractions. Species not in the composition map are assumed to have zero mole fraction

Definition at line 181 of file ThermoPhase.cpp.

References Phase::setMassFractionsByName(), and ThermoPhase::setState_RP().

## ◆ setState()

void setState | ( | const AnyMap & | state | ) |
| virtual

Set the state using an AnyMap containing any combination of properties supported by the thermodynamic model.

Accepted keys are:

- `X` (mole fractions)
- `Y` (mass fractions)
- `T` or `temperature`
- `P` or `pressure` [Pa]
- `H` or `enthalpy` [J/kg]
- `U` or `internal-energy` [J/kg]
- `S` or `entropy` [J/kg/K]
- `V` or `specific-volume` [m^3/kg]
- `D` or `density` [kg/m^3]

Composition can be specified as either an AnyMap of species names to values or as a composition string. All other values can be given as floating point values in Cantera's default units, or as strings with the units specified, which will be converted using the Units class.

If no thermodynamic property pair is given, or only one of temperature or pressure is given, then 298.15 K and 101325 Pa will be used as necessary to fully set the state.

Reimplemented in MolalityVPSSTP, and SurfPhase.

Definition at line 210 of file ThermoPhase.cpp.

References AnyMap::erase(), AnyMap::hasKey(), Cantera::OneAtm, Phase::setMassFractionsByName(), Phase::setMoleFractionsByName(), ThermoPhase::setState_TP(), and AnyMap::size().

Referenced by MolalityVPSSTP::setState(), SurfPhase::setState(), and Cantera::setupPhase().

## ◆ setMixtureFraction() [1/3]

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)

Fuel and oxidizer compositions are given either as mole fractions or mass fractions (specified by `basis`) and do not need to be normalized. Pressure and temperature are kept constant. Elements C, S, H and O are considered for the oxidation.

Parameters

  mixFrac | mixture fraction (between 0 and 1)
  fuelComp | composition of the fuel
  oxComp | composition of the oxidizer
  basis | either ThermoPhase::molar or ThermoPhase::mass. Fuel and oxidizer composition are interpreted as mole or mass fractions (default: molar)

Definition at line 925 of file ThermoPhase.cpp.

Referenced by ThermoPhase::setMixtureFraction().

## ◆ setMixtureFraction() [2/3]

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)

Fuel and oxidizer compositions are given either as mole fractions or mass fractions (specified by `basis`) and do not need to be normalized. Pressure and temperature are kept constant. Elements C, S, H and O are considered for the oxidation.

Parameters

  mixFrac | mixture fraction (between 0 and 1)
  fuelComp | composition of the fuel
  oxComp | composition of the oxidizer
  basis | either ThermoPhase::molar or ThermoPhase::mass. Fuel and oxidizer composition are interpreted as mole or mass fractions (default: molar)

Definition at line 916 of file ThermoPhase.cpp.

References Cantera::npos, Cantera::parseCompString(), and ThermoPhase::setMixtureFraction().

## ◆ setMixtureFraction() [3/3]

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)

Fuel and oxidizer compositions are given either as mole fractions or mass fractions (specified by `basis`) and do not need to be normalized. Pressure and temperature are kept constant. Elements C, S, H and O are considered for the oxidation.

Parameters

  mixFrac | mixture fraction (between 0 and 1)
  fuelComp | composition of the fuel
  oxComp | composition of the oxidizer
  basis | either ThermoPhase::molar or ThermoPhase::mass. Fuel and oxidizer composition are interpreted as mole or mass fractions (default: molar)

Definition at line 908 of file ThermoPhase.cpp.

References Phase::getCompositionFromMap(), and ThermoPhase::setMixtureFraction().

## ◆ mixtureFraction() [1/3]

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.

Fuel and oxidizer compositions are given either as mole fractions or mass fractions (specified by `basis`) and do not need to be normalized. The mixture fraction \( Z \) can be computed from a single element

\[ Z_m = \frac{Z_{\mathrm{mass},m}-Z_{\mathrm{mass},m,\mathrm{ox}}} {Z_{\mathrm{mass},\mathrm{fuel}}-Z_{\mathrm{mass},m,\mathrm{ox}}} \]

where \( Z_{\mathrm{mass},m} \) is the elemental mass fraction of element m in the mixture, and \( Z_{\mathrm{mass},m,\mathrm{ox}} \) and \( Z_{\mathrm{mass},m,\mathrm{fuel}} \) are the elemental mass fractions of the oxidizer and fuel, or from the Bilger mixture fraction, which considers the elements C, S, H and O (R. W. Bilger, "Turbulent jet diffusion flames," Prog. Energy Combust. Sci., 109-131 (1979))

\[ Z_{\mathrm{Bilger}} = \frac{\beta-\beta_{\mathrm{ox}}} {\beta_{\mathrm{fuel}}-\beta_{\mathrm{ox}}} \]

with \( \beta = 2\frac{Z_C}{M_C}+2\frac{Z_S}{M_S}+\frac{1}{2}\frac{Z_H}{M_H} -\frac{Z_O}{M_O} \) and \( M_m \) the atomic weight of element \( m \).

Parameters

  fuelComp | composition of the fuel
  oxComp | composition of the oxidizer
  basis | either ThermoPhase::mole or ThermoPhase::mass. Fuel and oxidizer composition are interpreted as mole or mass fractions (default: molar)
  element | either "Bilger" to compute the mixture fraction in terms of the Bilger mixture fraction, or an element name, to compute the mixture fraction based on a single element (default: "Bilger")

Returns
  mixture fraction (kg fuel / kg mixture)

Definition at line 984 of file ThermoPhase.cpp.

Referenced by ThermoPhase::equivalenceRatio(), and ThermoPhase::mixtureFraction().

## ◆ mixtureFraction() [2/3]

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.

Fuel and oxidizer compositions are given either as mole fractions or mass fractions (specified by `basis`) and do not need to be normalized. The mixture fraction \( Z \) can be computed from a single element

\[ Z_m = \frac{Z_{\mathrm{mass},m}-Z_{\mathrm{mass},m,\mathrm{ox}}} {Z_{\mathrm{mass},\mathrm{fuel}}-Z_{\mathrm{mass},m,\mathrm{ox}}} \]

where \( Z_{\mathrm{mass},m} \) is the elemental mass fraction of element m in the mixture, and \( Z_{\mathrm{mass},m,\mathrm{ox}} \) and \( Z_{\mathrm{mass},m,\mathrm{fuel}} \) are the elemental mass fractions of the oxidizer and fuel, or from the Bilger mixture fraction, which considers the elements C, S, H and O (R. W. Bilger, "Turbulent jet diffusion flames," Prog. Energy Combust. Sci., 109-131 (1979))

\[ Z_{\mathrm{Bilger}} = \frac{\beta-\beta_{\mathrm{ox}}} {\beta_{\mathrm{fuel}}-\beta_{\mathrm{ox}}} \]

with \( \beta = 2\frac{Z_C}{M_C}+2\frac{Z_S}{M_S}+\frac{1}{2}\frac{Z_H}{M_H} -\frac{Z_O}{M_O} \) and \( M_m \) the atomic weight of element \( m \).

Parameters

  fuelComp | composition of the fuel
  oxComp | composition of the oxidizer
  basis | either ThermoPhase::mole or ThermoPhase::mass. Fuel and oxidizer composition are interpreted as mole or mass fractions (default: molar)
  element | either "Bilger" to compute the mixture fraction in terms of the Bilger mixture fraction, or an element name, to compute the mixture fraction based on a single element (default: "Bilger")

Returns
  mixture fraction (kg fuel / kg mixture)

Definition at line 973 of file ThermoPhase.cpp.

References ThermoPhase::mixtureFraction(), Cantera::npos, and Cantera::parseCompString().

## ◆ mixtureFraction() [3/3]

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.

Fuel and oxidizer compositions are given either as mole fractions or mass fractions (specified by `basis`) and do not need to be normalized. The mixture fraction \( Z \) can be computed from a single element

\[ Z_m = \frac{Z_{\mathrm{mass},m}-Z_{\mathrm{mass},m,\mathrm{ox}}} {Z_{\mathrm{mass},\mathrm{fuel}}-Z_{\mathrm{mass},m,\mathrm{ox}}} \]

where \( Z_{\mathrm{mass},m} \) is the elemental mass fraction of element m in the mixture, and \( Z_{\mathrm{mass},m,\mathrm{ox}} \) and \( Z_{\mathrm{mass},m,\mathrm{fuel}} \) are the elemental mass fractions of the oxidizer and fuel, or from the Bilger mixture fraction, which considers the elements C, S, H and O (R. W. Bilger, "Turbulent jet diffusion flames," Prog. Energy Combust. Sci., 109-131 (1979))

\[ Z_{\mathrm{Bilger}} = \frac{\beta-\beta_{\mathrm{ox}}} {\beta_{\mathrm{fuel}}-\beta_{\mathrm{ox}}} \]

with \( \beta = 2\frac{Z_C}{M_C}+2\frac{Z_S}{M_S}+\frac{1}{2}\frac{Z_H}{M_H} -\frac{Z_O}{M_O} \) and \( M_m \) the atomic weight of element \( m \).

Parameters

  fuelComp | composition of the fuel
  oxComp | composition of the oxidizer
  basis | either ThermoPhase::mole or ThermoPhase::mass. Fuel and oxidizer composition are interpreted as mole or mass fractions (default: molar)
  element | either "Bilger" to compute the mixture fraction in terms of the Bilger mixture fraction, or an element name, to compute the mixture fraction based on a single element (default: "Bilger")

Returns
  mixture fraction (kg fuel / kg mixture)

Definition at line 963 of file ThermoPhase.cpp.

References Phase::getCompositionFromMap(), and ThermoPhase::mixtureFraction().

## ◆ setEquivalenceRatio() [1/3]

void setEquivalenceRatio | ( | double | phi,
|  | const double * | fuelComp,
|  | const double * | oxComp,
|  | ThermoBasis | basis = `ThermoBasis::molar`
| ) |  |

Set the mixture composition according to the equivalence ratio.

Fuel and oxidizer compositions are given either as mole fractions or mass fractions (specified by `basis`) and do not need to be normalized. Pressure and temperature are kept constant. Elements C, S, H and O are considered for the oxidation.

Parameters

  phi | equivalence ratio
  fuelComp | composition of the fuel
  oxComp | composition of the oxidizer
  basis | either ThermoPhase::mole or ThermoPhase::mass. Fuel and oxidizer composition are interpreted as mole or mass fractions (default: molar)

Definition at line 797 of file ThermoPhase.cpp.

References Phase::pressure().

Referenced by ThermoPhase::setEquivalenceRatio().

## ◆ setEquivalenceRatio() [2/3]

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.

Fuel and oxidizer compositions are given either as mole fractions or mass fractions (specified by `basis`) and do not need to be normalized. Pressure and temperature are kept constant. Elements C, S, H and O are considered for the oxidation.

Parameters

  phi | equivalence ratio
  fuelComp | composition of the fuel
  oxComp | composition of the oxidizer
  basis | either ThermoPhase::mole or ThermoPhase::mass. Fuel and oxidizer composition are interpreted as mole or mass fractions (default: molar)

Definition at line 831 of file ThermoPhase.cpp.

References Cantera::npos, Cantera::parseCompString(), and ThermoPhase::setEquivalenceRatio().

## ◆ setEquivalenceRatio() [3/3]

void setEquivalenceRatio | ( | double | phi,
|  | const compositionMap & | fuelComp,
|  | const compositionMap & | oxComp,
|  | ThermoBasis | basis = `ThermoBasis::molar`
| ) |  |

Set the mixture composition according to the equivalence ratio.

Fuel and oxidizer compositions are given either as mole fractions or mass fractions (specified by `basis`) and do not need to be normalized. Pressure and temperature are kept constant. Elements C, S, H and O are considered for the oxidation.

Parameters

  phi | equivalence ratio
  fuelComp | composition of the fuel
  oxComp | composition of the oxidizer
  basis | either ThermoPhase::mole or ThermoPhase::mass. Fuel and oxidizer composition are interpreted as mole or mass fractions (default: molar)

Definition at line 840 of file ThermoPhase.cpp.

References Phase::getCompositionFromMap(), and ThermoPhase::setEquivalenceRatio().

## ◆ equivalenceRatio() [1/4]

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.

The equivalence ratio \( \phi \) is computed from

\[ \phi = \frac{Z}{1-Z}\frac{1-Z_{\mathrm{st}}}{Z_{\mathrm{st}}} \]

where \( Z \) is the Bilger mixture fraction of the mixture given the specified fuel and oxidizer compositions \( Z_{\mathrm{st}} \) is the mixture fraction at stoichiometric conditions. Fuel and oxidizer compositions are given either as mole fractions or mass fractions (specified by `basis`) and do not need to be normalized. Elements C, S, H and O are considered for the oxidation. If fuel and oxidizer composition are unknown or not specified, use the version that takes no arguments.

Parameters

  fuelComp | composition of the fuel
  oxComp | composition of the oxidizer
  basis | either ThermoPhase::mole or ThermoPhase::mass. Fuel and oxidizer composition are interpreted as mole or mass fractions (default: molar)

Returns
  equivalence ratio

See also
  mixtureFraction for the definition of the Bilger mixture fraction
  equivalenceRatio() for the computation of \( \phi \) without arguments

Definition at line 879 of file ThermoPhase.cpp.

References ThermoPhase::mixtureFraction().

## ◆ equivalenceRatio() [2/4]

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.

The equivalence ratio \( \phi \) is computed from

\[ \phi = \frac{Z}{1-Z}\frac{1-Z_{\mathrm{st}}}{Z_{\mathrm{st}}} \]

where \( Z \) is the Bilger mixture fraction of the mixture given the specified fuel and oxidizer compositions \( Z_{\mathrm{st}} \) is the mixture fraction at stoichiometric conditions. Fuel and oxidizer compositions are given either as mole fractions or mass fractions (specified by `basis`) and do not need to be normalized. Elements C, S, H and O are considered for the oxidation. If fuel and oxidizer composition are unknown or not specified, use the version that takes no arguments.

Parameters

  fuelComp | composition of the fuel
  oxComp | composition of the oxidizer
  basis | either ThermoPhase::mole or ThermoPhase::mass. Fuel and oxidizer composition are interpreted as mole or mass fractions (default: molar)

Returns
  equivalence ratio

See also
  mixtureFraction for the definition of the Bilger mixture fraction
  equivalenceRatio() for the computation of \( \phi \) without arguments

Definition at line 869 of file ThermoPhase.cpp.

References ThermoPhase::equivalenceRatio(), Cantera::npos, and Cantera::parseCompString().

## ◆ equivalenceRatio() [3/4]

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.

The equivalence ratio \( \phi \) is computed from

\[ \phi = \frac{Z}{1-Z}\frac{1-Z_{\mathrm{st}}}{Z_{\mathrm{st}}} \]

where \( Z \) is the Bilger mixture fraction of the mixture given the specified fuel and oxidizer compositions \( Z_{\mathrm{st}} \) is the mixture fraction at stoichiometric conditions. Fuel and oxidizer compositions are given either as mole fractions or mass fractions (specified by `basis`) and do not need to be normalized. Elements C, S, H and O are considered for the oxidation. If fuel and oxidizer composition are unknown or not specified, use the version that takes no arguments.

Parameters

  fuelComp | composition of the fuel
  oxComp | composition of the oxidizer
  basis | either ThermoPhase::mole or ThermoPhase::mass. Fuel and oxidizer composition are interpreted as mole or mass fractions (default: molar)

Returns
  equivalence ratio

See also
  mixtureFraction for the definition of the Bilger mixture fraction
  equivalenceRatio() for the computation of \( \phi \) without arguments

Definition at line 860 of file ThermoPhase.cpp.

References ThermoPhase::equivalenceRatio(), and Phase::getCompositionFromMap().

## ◆ equivalenceRatio() [4/4]

double equivalenceRatio | ( |  | ) | const

Compute the equivalence ratio for the current mixture from available oxygen and required oxygen.

Computes the equivalence ratio \( \phi \) from

\[ \phi = \frac{Z_{\mathrm{mole},C} + Z_{\mathrm{mole},S} + \frac{1}{4}Z_{\mathrm{mole},H}} {\frac{1}{2}Z_{\mathrm{mole},O}} \]

where \( Z_{\mathrm{mole},m} \) is the elemental mole fraction of element \( m \). In this special case, the equivalence ratio is independent of a fuel or oxidizer composition because it only considers the locally available oxygen compared to the required oxygen for complete oxidation. It is the same as assuming that the oxidizer only contains O (and inert elements) and the fuel contains only H, C and S (and inert elements). If either of these conditions is not met, use the version of this functions which takes the fuel and oxidizer compositions as input

Returns
  equivalence ratio

See also
  equivalenceRatio compute the equivalence ratio from specific fuel and oxidizer compositions

Definition at line 848 of file ThermoPhase.cpp.

References Phase::massFractions(), ThermoPhase::o2Present(), and ThermoPhase::o2Required().

Referenced by ThermoPhase::equivalenceRatio().

## ◆ stoichAirFuelRatio() [1/3]

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.

Fuel and oxidizer compositions are given either as mole fractions or mass fractions (specified by `basis`) and do not need to be normalized. Elements C, S, H and O are considered for the oxidation. Note that the stoichiometric air to fuel ratio \( \mathit{AFR}_{\mathrm{st}} \) does not depend on the current mixture composition. The current air to fuel ratio can be computed from \( \mathit{AFR} = \mathit{AFR}_{\mathrm{st}}/\phi \) where \( \phi \) is the equivalence ratio of the current mixture

Parameters

  fuelComp | composition of the fuel
  oxComp | composition of the oxidizer
  basis | either ThermoPhase::mole or ThermoPhase::mass. Fuel and oxidizer composition are interpreted as mole or mass fractions (default: molar)

Returns
  Stoichiometric Air to Fuel Ratio (kg oxidizer / kg fuel)

Definition at line 766 of file ThermoPhase.cpp.

Referenced by ThermoPhase::stoichAirFuelRatio().

## ◆ stoichAirFuelRatio() [2/3]

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.

Fuel and oxidizer compositions are given either as mole fractions or mass fractions (specified by `basis`) and do not need to be normalized. Elements C, S, H and O are considered for the oxidation. Note that the stoichiometric air to fuel ratio \( \mathit{AFR}_{\mathrm{st}} \) does not depend on the current mixture composition. The current air to fuel ratio can be computed from \( \mathit{AFR} = \mathit{AFR}_{\mathrm{st}}/\phi \) where \( \phi \) is the equivalence ratio of the current mixture

Parameters

  fuelComp | composition of the fuel
  oxComp | composition of the oxidizer
  basis | either ThermoPhase::mole or ThermoPhase::mass. Fuel and oxidizer composition are interpreted as mole or mass fractions (default: molar)

Returns
  Stoichiometric Air to Fuel Ratio (kg oxidizer / kg fuel)

Definition at line 756 of file ThermoPhase.cpp.

References Cantera::npos, Cantera::parseCompString(), and ThermoPhase::stoichAirFuelRatio().

## ◆ stoichAirFuelRatio() [3/3]

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.

Fuel and oxidizer compositions are given either as mole fractions or mass fractions (specified by `basis`) and do not need to be normalized. Elements C, S, H and O are considered for the oxidation. Note that the stoichiometric air to fuel ratio \( \mathit{AFR}_{\mathrm{st}} \) does not depend on the current mixture composition. The current air to fuel ratio can be computed from \( \mathit{AFR} = \mathit{AFR}_{\mathrm{st}}/\phi \) where \( \phi \) is the equivalence ratio of the current mixture

Parameters

  fuelComp | composition of the fuel
  oxComp | composition of the oxidizer
  basis | either ThermoPhase::mole or ThermoPhase::mass. Fuel and oxidizer composition are interpreted as mole or mass fractions (default: molar)

Returns
  Stoichiometric Air to Fuel Ratio (kg oxidizer / kg fuel)

Definition at line 747 of file ThermoPhase.cpp.

References Phase::getCompositionFromMap(), and ThermoPhase::stoichAirFuelRatio().

## ◆ setState_HPorUV()

void setState_HPorUV | ( | doublereal | h,
|  | doublereal | p,
|  | doublereal | tol = `1e-9`,
|  | bool | doUV = `false`
| ) |  |
| private

Carry out work in HP and UV calculations.

Parameters

  h | Specific enthalpy or internal energy (J/kg)
  p | Pressure (Pa) or specific volume (m^3/kg)
  tol | Optional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated.
  doUV | True if solving for UV, false for HP.

Definition at line 327 of file ThermoPhase.cpp.

References Cantera::clip(), ThermoPhase::cp_mass(), ThermoPhase::cv_mass(), ThermoPhase::enthalpy_mass(), ThermoPhase::intEnergy_mass(), ThermoPhase::maxTemp(), ThermoPhase::minTemp(), Phase::setDensity(), Phase::setPressure(), ThermoPhase::setState_conditional_TP(), and Phase::temperature().

Referenced by ThermoPhase::setState_HP(), and ThermoPhase::setState_UV().

## ◆ setState_SPorSV()

void setState_SPorSV | ( | double | s,
|  | double | p,
|  | double | tol = `1e-9`,
|  | bool | doSV = `false`
| ) |  |
| private

Carry out work in SP and SV calculations.

Parameters

  s | Specific entropy (J/kg)
  p | Pressure (Pa) or specific volume (m^3/kg)
  tol | Optional parameter setting the tolerance of the calculation. Important for some applications where numerical Jacobians are being calculated.
  doSV | True if solving for SV, false for SP.

Definition at line 529 of file ThermoPhase.cpp.

References Cantera::clip(), ThermoPhase::cp_mass(), ThermoPhase::cv_mass(), ThermoPhase::entropy_mass(), ThermoPhase::maxTemp(), ThermoPhase::minTemp(), Phase::setDensity(), Phase::setPressure(), ThermoPhase::setState_conditional_TP(), and Phase::temperature().

Referenced by ThermoPhase::setState_SP(), and ThermoPhase::setState_SV().

## ◆ setState_conditional_TP()

void setState_conditional_TP | ( | doublereal | t,
|  | doublereal | p,
|  | bool | set_p
| ) |  |
| private

Helper function used by setState_HPorUV and setState_SPorSV.

Sets the temperature and (if set_p is true) the pressure.

Definition at line 319 of file ThermoPhase.cpp.

References Phase::setPressure(), and Phase::setTemperature().

Referenced by ThermoPhase::setState_HPorUV(), and ThermoPhase::setState_SPorSV().

## ◆ o2Required()

double o2Required | ( | const double * | y | ) | const
| private

Helper function for computing the amount of oxygen required for complete oxidation.

Parameters

  y | array of (possibly non-normalized) mass fractions (length m_kk)

Returns
  amount of required oxygen in kmol O / kg mixture

Definition at line 702 of file ThermoPhase.cpp.

References Phase::elementIndex(), Phase::m_kk, Phase::molecularWeights(), Phase::nAtoms(), and Cantera::npos.

Referenced by ThermoPhase::equivalenceRatio().

## ◆ o2Present()

double o2Present | ( | const double * | y | ) | const
| private

Helper function for computing the amount of oxygen available in the current mixture.

Parameters

  y | array of (possibly non-normalized) mass fractions (length m_kk)

Returns
  amount of O in kmol O / kg mixture

Definition at line 731 of file ThermoPhase.cpp.

References Phase::elementIndex(), Phase::m_kk, Phase::molecularWeights(), and Phase::nAtoms().

Referenced by ThermoPhase::equivalenceRatio().

## ◆ critTemperature()

virtual doublereal critTemperature | ( |  | ) | const
| inline virtual

Critical temperature (K).

Reimplemented in MixtureFugacityTP, PureFluidPhase, and WaterSSTP.

Definition at line 1484 of file ThermoPhase.h.

## ◆ critPressure()

virtual doublereal critPressure | ( |  | ) | const
| inline virtual

Critical pressure (Pa).

Reimplemented in MixtureFugacityTP, PureFluidPhase, and WaterSSTP.

Definition at line 1489 of file ThermoPhase.h.

## ◆ critVolume()

virtual doublereal critVolume | ( |  | ) | const
| inline virtual

Critical volume (m3/kmol).

Reimplemented in MixtureFugacityTP.

Definition at line 1494 of file ThermoPhase.h.

## ◆ critCompressibility()

virtual doublereal critCompressibility | ( |  | ) | const
| inline virtual

Critical compressibility (unitless).

Reimplemented in MixtureFugacityTP.

Definition at line 1499 of file ThermoPhase.h.

## ◆ critDensity()

virtual doublereal critDensity | ( |  | ) | const
| inline virtual

Critical density (kg/m3).

Reimplemented in MixtureFugacityTP, PureFluidPhase, and WaterSSTP.

Definition at line 1504 of file ThermoPhase.h.

## ◆ satTemperature()

virtual doublereal satTemperature | ( | doublereal | p | ) | const
| inline virtual

Return the saturation temperature given the pressure.

Parameters

  p | Pressure (Pa)

Reimplemented in PureFluidPhase.

Definition at line 1521 of file ThermoPhase.h.

## ◆ satPressure()

virtual doublereal satPressure | ( | doublereal | t | ) |
| inline virtual

Return the saturation pressure given the temperature.

Parameters

  t | Temperature (Kelvin)

Reimplemented in HMWSoln, PureFluidPhase, WaterSSTP, and MixtureFugacityTP.

Definition at line 1529 of file ThermoPhase.h.

Referenced by HighPressureGasTransport::viscosity().

## ◆ vaporFraction()

virtual doublereal vaporFraction | ( |  | ) | const
| inline virtual

Return the fraction of vapor at the current conditions.

Reimplemented in PureFluidPhase, and WaterSSTP.

Definition at line 1534 of file ThermoPhase.h.

## ◆ setState_Tsat()

virtual void setState_Tsat | ( | doublereal | t,
|  | doublereal | x
| ) |  |
| inline virtual

Set the state to a saturated system at a particular temperature.

Parameters

  t | Temperature (kelvin)
  x | Fraction of vapor

Reimplemented in PureFluidPhase.

Definition at line 1543 of file ThermoPhase.h.

## ◆ setState_Psat()

virtual void setState_Psat | ( | doublereal | p,
|  | doublereal | x
| ) |  |
| inline virtual

Set the state to a saturated system at a particular pressure.

Parameters

  p | Pressure (Pa)
  x | Fraction of vapor

Reimplemented in PureFluidPhase.

Definition at line 1552 of file ThermoPhase.h.

## ◆ setState_TPQ()

void setState_TPQ | ( | double | T,
|  | double | P,
|  | double | Q
| ) |  |

Set the temperature, pressure, and vapor fraction (quality).

An exception is thrown if the thermodynamic state is not consistent.

For temperatures below the critical temperature, if the vapor fraction is not 0 or 1, the pressure and temperature must fall on the saturation line.

Above the critical temperature, the vapor fraction must be 1 if the pressure is less than the critical pressure. Above the critical pressure, the vapor fraction is not defined, and its value is ignored.

Parameters

  T | Temperature (K)
  P | Pressure (Pa)
  Q | vapor fraction

Definition at line 1111 of file ThermoPhase.cpp.

## ◆ 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 Phase.

Reimplemented in BinarySolutionTabulatedThermo, DebyeHuckel, GibbsExcessVPSSTP, IdealGasPhase, IdealMolalSoln, IdealSolidSolnPhase, IdealSolnGasVPSS, IonsFromNeutralVPSSTP, LatticePhase, LatticeSolidPhase, MixtureFugacityTP, MolalityVPSSTP, PengRobinson, PlasmaPhase, RedlichKwongMFTP, SingleSpeciesTP, SurfPhase, VPStandardStateTP, and VPStandardStateTP.

Definition at line 1140 of file ThermoPhase.cpp.

References Phase::addSpecies(), MultiSpeciesThermo::install_STIT(), Phase::m_kk, and ThermoPhase::m_spthermo.

Referenced by LatticeSolidPhase::addLattice(), IdealGasPhase::addSpecies(), IdealSolidSolnPhase::addSpecies(), LatticePhase::addSpecies(), MixtureFugacityTP::addSpecies(), SingleSpeciesTP::addSpecies(), SurfPhase::addSpecies(), and Cantera::importPhase().

## ◆ modifySpecies()

void modifySpecies | ( | size_t | k,
|  | shared_ptr< Species > | spec
| ) |  |
| virtual

Modify the thermodynamic data associated with a species.

The species name, elemental composition, and type of thermo parameterization must be unchanged. If there are Kinetics objects that depend on this phase, Kinetics::invalidateCache() should be called on those objects after calling this function.

Reimplemented from Phase.

Definition at line 1154 of file ThermoPhase.cpp.

References ThermoPhase::m_spthermo, MultiSpeciesThermo::modifySpecies(), Phase::modifySpecies(), and Phase::speciesName().

## ◆ saveSpeciesData()

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.

This is used to access data needed to construct transport manager later.

Parameters

  k | Species index
  data | Pointer to the XML_Node data containing information about the species in the phase.

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

Definition at line 1170 of file ThermoPhase.cpp.

References ThermoPhase::m_speciesData.

Referenced by Cantera::importPhase().

## ◆ speciesData()

const std::vector< const XML_Node * > & speciesData | ( |  | ) | const

Return a pointer to the vector of XML nodes containing the species data for this phase.

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

Definition at line 1178 of file ThermoPhase.cpp.

References Phase::m_kk, and ThermoPhase::m_speciesData.

## ◆ speciesThermo() [1/2]

MultiSpeciesThermo & speciesThermo | ( | int | k = `-1` | ) |
| virtual

Return a changeable reference to the calculation manager for species reference-state thermodynamic properties.

Parameters

  k | Species id. The default is -1, meaning return the default

Definition at line 1055 of file ThermoPhase.cpp.

References ThermoPhase::m_spthermo.

## ◆ speciesThermo() [2/2]

const MultiSpeciesThermo & speciesThermo | ( | int | k = `-1` | ) | const
| virtual

Definition at line 1060 of file ThermoPhase.cpp.

## ◆ initThermoFile()

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

Initialize a ThermoPhase object using an input file.

Used to implement constructors for derived classes which take a file name and phase name as arguments.

Parameters

  inputFile | Input file containing the description of the phase. If blank, no setup will be performed.
  id | Optional parameter identifying the name of the phase. If blank, the first phase definition encountered will be used.

Definition at line 1066 of file ThermoPhase.cpp.

References Cantera::dot(), Cantera::findXMLPhase(), AnyMap::fromYamlFile(), Cantera::get_XML_File(), Cantera::importPhase(), Cantera::npos, and Cantera::setupPhase().

Referenced by BinarySolutionTabulatedThermo::BinarySolutionTabulatedThermo(), EdgePhase::EdgePhase(), IdealGasPhase::IdealGasPhase(), IdealMolalSoln::IdealMolalSoln(), IdealSolidSolnPhase::IdealSolidSolnPhase(), IdealSolnGasVPSS::IdealSolnGasVPSS(), IonsFromNeutralVPSSTP::IonsFromNeutralVPSSTP(), LatticePhase::LatticePhase(), MargulesVPSSTP::MargulesVPSSTP(), PengRobinson::PengRobinson(), PlasmaPhase::PlasmaPhase(), RedlichKisterVPSSTP::RedlichKisterVPSSTP(), RedlichKwongMFTP::RedlichKwongMFTP(), StoichSubstance::StoichSubstance(), SurfPhase::SurfPhase(), and WaterSSTP::WaterSSTP().

## ◆ 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 in DebyeHuckel, HMWSoln, IdealSolidSolnPhase, IdealSolnGasVPSS, MargulesVPSSTP, MaskellSolidSolnPhase, RedlichKisterVPSSTP, RedlichKwongMFTP, StoichSubstance, IdealMolalSoln, and BinarySolutionTabulatedThermo.

Definition at line 1095 of file ThermoPhase.cpp.

References XML_Node::child(), XML_Node::hasChild(), and ThermoPhase::setStateFromXML().

Referenced by Cantera::importPhase(), HMWSoln::initThermoXML(), IdealSolidSolnPhase::initThermoXML(), IdealSolnGasVPSS::initThermoXML(), MargulesVPSSTP::initThermoXML(), RedlichKisterVPSSTP::initThermoXML(), RedlichKwongMFTP::initThermoXML(), StoichSubstance::initThermoXML(), IdealMolalSoln::initThermoXML(), and BinarySolutionTabulatedThermo::initThermoXML().

## ◆ 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 in BinarySolutionTabulatedThermo, DebyeHuckel, HMWSoln, IdealMolalSoln, IdealSolidSolnPhase, IdealSolnGasVPSS, IonsFromNeutralVPSSTP, LatticePhase, LatticeSolidPhase, MargulesVPSSTP, MaskellSolidSolnPhase, MetalPhase, MolalityVPSSTP, PengRobinson, PlasmaPhase, PureFluidPhase, RedlichKisterVPSSTP, RedlichKwongMFTP, StoichSubstance, SurfPhase, VPStandardStateTP, and WaterSSTP.

Definition at line 1102 of file ThermoPhase.cpp.

References Phase::m_kk, ThermoPhase::m_spthermo, and MultiSpeciesThermo::ready().

Referenced by Cantera::importPhase(), IdealSolidSolnPhase::initThermo(), LatticeSolidPhase::initThermo(), PlasmaPhase::initThermo(), StoichSubstance::initThermo(), VPStandardStateTP::initThermo(), WaterSSTP::initThermo(), and Cantera::setupPhase().

## ◆ setParameters() [1/2]

void setParameters | ( | int | n,
|  | doublereal *const | c
| ) |  |
| virtual

Set the equation of state parameters.

The number and meaning of these depends on the subclass.

Parameters

  n | number of parameters
  c | array of n coefficients

Deprecated:
  To be removed after Cantera 2.6

Reimplemented in StoichSubstance, and SurfPhase.

Definition at line 1187 of file ThermoPhase.cpp.

References Cantera::warn_deprecated().

Referenced by IonsFromNeutralVPSSTP::setParameters(), LatticeSolidPhase::setParameters(), PlasmaPhase::setParameters(), and Cantera::setupPhase().

## ◆ getParameters() [1/2]

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

Get the equation of state parameters in a vector.

The number and meaning of these depends on the subclass.

Parameters

  n | number of parameters
  c | array of n coefficients

Deprecated:
  To be removed after Cantera 2.6

Reimplemented in StoichSubstance.

Definition at line 1193 of file ThermoPhase.cpp.

References Cantera::warn_deprecated().

Referenced by DebyeHuckel::getParameters(), HMWSoln::getParameters(), IdealMolalSoln::getParameters(), IdealSolidSolnPhase::getParameters(), IdealSolnGasVPSS::getParameters(), IonsFromNeutralVPSSTP::getParameters(), LatticePhase::getParameters(), LatticeSolidPhase::getParameters(), MargulesVPSSTP::getParameters(), MetalPhase::getParameters(), PlasmaPhase::getParameters(), PureFluidPhase::getParameters(), RedlichKisterVPSSTP::getParameters(), SurfPhase::getParameters(), and ThermoPhase::parameters().

## ◆ setParameters() [2/2]

void setParameters | ( | const AnyMap & | phaseNode,
|  | const AnyMap & | rootNode = `AnyMap()`
| ) |  |
| virtual

Set equation of state parameters from an AnyMap phase description.

Phases that need additional parameters from the root node should override this method.

Reimplemented in IonsFromNeutralVPSSTP, LatticeSolidPhase, and PlasmaPhase.

Definition at line 1200 of file ThermoPhase.cpp.

References ThermoPhase::m_input.

## ◆ parameters()

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.

Parameters

  withInput | If true, include additional input data fields associated with the phase description, such as user-defined fields from a YAML input file, as returned by the input() method.

Definition at line 1205 of file ThermoPhase.cpp.

References ThermoPhase::getParameters(), ThermoPhase::m_input, and AnyMap::update().

## ◆ getSpeciesParameters()

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

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

Parameters

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

Reimplemented in DebyeHuckel, IdealSolidSolnPhase, LatticePhase, LatticeSolidPhase, PengRobinson, RedlichKwongMFTP, StoichSubstance, and VPStandardStateTP.

Definition at line 1726 of file ThermoPhase.h.

Referenced by IdealSolidSolnPhase::getSpeciesParameters(), LatticePhase::getSpeciesParameters(), PengRobinson::getSpeciesParameters(), RedlichKwongMFTP::getSpeciesParameters(), and StoichSubstance::getSpeciesParameters().

## ◆ input() [1/2]

const AnyMap & input | ( |  | ) | const

Access input data associated with the phase description.

Definition at line 1268 of file ThermoPhase.cpp.

References ThermoPhase::m_input.

Referenced by StoichSubstance::initThermo(), TransportFactory::newTransport(), ReactingSurf1D::serialize(), StFlow::serialize(), StickingCoverage::setContext(), and LatticePhase::setSiteDensity().

## ◆ input() [2/2]

AnyMap & input | ( |  | ) |

Definition at line 1273 of file ThermoPhase.cpp.

## ◆ setParametersFromXML()

virtual void setParametersFromXML | ( | const XML_Node & | eosdata | ) |
| inline virtual

Set equation of state parameter values from XML entries.

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

Parameters

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

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

Reimplemented in LatticePhase, LatticeSolidPhase, MetalPhase, PureFluidPhase, StoichSubstance, WaterSSTP, EdgePhase, SurfPhase, IonsFromNeutralVPSSTP, and RedlichKwongMFTP.

Definition at line 1747 of file ThermoPhase.h.

Referenced by Cantera::importPhase(), IonsFromNeutralVPSSTP::setParametersFromXML(), and RedlichKwongMFTP::setParametersFromXML().

## ◆ setStateFromXML()

void setStateFromXML | ( | const XML_Node & | state | ) |
| virtual

Set the initial state of the phase to the conditions specified in the state XML element.

This method sets the temperature, pressure, and mole fraction vector to a set default value.

Parameters

  state | AN XML_Node object corresponding to the "state" entry for this phase in the input file.

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

Reimplemented in MixtureFugacityTP, MolalityVPSSTP, and SurfPhase.

Definition at line 1278 of file ThermoPhase.cpp.

References Cantera::getChildValue(), Cantera::getFloat(), XML_Node::hasChild(), Phase::setDensity(), Phase::setMassFractionsByName(), Phase::setMoleFractionsByName(), Phase::setPressure(), and Phase::setTemperature().

Referenced by ThermoPhase::initThermoXML(), and MolalityVPSSTP::setStateFromXML().

## ◆ invalidateCache()

void invalidateCache | ( |  | ) |
| virtual

Invalidate any cached values which are normally updated only when a change in state is detected.

Reimplemented from Phase.

Reimplemented in VPStandardStateTP.

Definition at line 1303 of file ThermoPhase.cpp.

References Phase::invalidateCache(), and ThermoPhase::m_tlast.

Referenced by VPStandardStateTP::invalidateCache(), LatticeSolidPhase::modifyOneHf298SS(), ThermoPhase::modifyOneHf298SS(), LatticeSolidPhase::resetHf298(), ThermoPhase::resetHf298(), and ThermoPhase::setElectricPotential().

## ◆ getdlnActCoeffds()

virtual void getdlnActCoeffds | ( | const doublereal | dTds,
|  | const doublereal *const | dXds,
|  | doublereal * | dlnActCoeffds
| ) |  | const
| inline virtual

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.

Parameters

  dTds | Input of temperature change along the path
  dXds | Input vector of changes in mole fraction along the path. length = m_kk Along the path length it must be the case that the mole fractions sum to one.
  dlnActCoeffds | Output vector of the directional derivatives of the log Activity Coefficients along the path. length = m_kk units are 1/units(s). if s is a physical coordinate then the units are 1/m.

Reimplemented in IonsFromNeutralVPSSTP, MargulesVPSSTP, and RedlichKisterVPSSTP.

Definition at line 1782 of file ThermoPhase.h.

Referenced by IonsFromNeutralVPSSTP::getdlnActCoeffds().

## ◆ getdlnActCoeffdlnX_diag()

virtual void getdlnActCoeffdlnX_diag | ( | doublereal * | dlnActCoeffdlnX_diag | ) | const
| inline virtual

Get the array of ln mole fraction derivatives of the log activity coefficients - diagonal component only.

For ideal mixtures (unity activity coefficients), this can return zero. Implementations should take the derivative of the logarithm of the activity coefficient with respect to the logarithm of the mole fraction variable that represents the standard state. This quantity is to be used in conjunction with derivatives of that mole fraction variable when the derivative of the chemical potential is taken.

units = dimensionless

Parameters

  dlnActCoeffdlnX_diag | Output vector of derivatives of the log Activity Coefficients wrt the mole fractions. length = m_kk

Reimplemented in IonsFromNeutralVPSSTP, MargulesVPSSTP, and RedlichKisterVPSSTP.

Definition at line 1802 of file ThermoPhase.h.

Referenced by IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnX_diag().

## ◆ getdlnActCoeffdlnN_diag()

virtual void getdlnActCoeffdlnN_diag | ( | doublereal * | dlnActCoeffdlnN_diag | ) | const
| inline virtual

Get the array of log species mole number derivatives of the log activity coefficients.

For ideal mixtures (unity activity coefficients), this can return zero. Implementations should take the derivative of the logarithm of the activity coefficient with respect to the logarithm of the concentration- like variable (for example, moles) that represents the standard state. This quantity is to be used in conjunction with derivatives of that species mole number variable when the derivative of the chemical potential is taken.

units = dimensionless

Parameters

  dlnActCoeffdlnN_diag | Output vector of derivatives of the log Activity Coefficients. length = m_kk

Reimplemented in IonsFromNeutralVPSSTP, MargulesVPSSTP, MixtureFugacityTP, RedlichKisterVPSSTP, and VPStandardStateTP.

Definition at line 1822 of file ThermoPhase.h.

## ◆ getdlnActCoeffdlnN()

void getdlnActCoeffdlnN | ( | const size_t | ld,
|  | doublereal *const | dlnActCoeffdlnN
| ) |  |
| virtual

Get the array of derivatives of the log activity coefficients with respect to the log of the species mole numbers.

Implementations should take the derivative of the logarithm of the activity coefficient with respect to a species log mole number (with all other species mole numbers held constant). The default treatment in the ThermoPhase object is to set this vector to zero.

units = 1 / kmol

dlnActCoeffdlnN[ ld * k + m] will contain the derivative of log act_coeff for the m-th species with respect to the number of moles of the k-th species.

\[ \frac{d \ln(\gamma_m) }{d \ln( n_k ) }\Bigg|_{n_i} \]

Parameters

  ld | Number of rows in the matrix
  dlnActCoeffdlnN | Output vector of derivatives of the log Activity Coefficients. length = m_kk * m_kk

Reimplemented in GibbsExcessVPSSTP, IonsFromNeutralVPSSTP, MargulesVPSSTP, MolalityVPSSTP, and RedlichKisterVPSSTP.

Definition at line 1353 of file ThermoPhase.cpp.

References Phase::m_kk.

## ◆ getdlnActCoeffdlnN_numderiv()

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

Definition at line 1363 of file ThermoPhase.cpp.

## ◆ report()

std::string report | ( | bool | show_thermo = `true`,
|  | doublereal | threshold = `-1e-14`
| ) |  | const
| virtual

returns a summary of the state of the phase as a string

Parameters

  show_thermo | If true, extra information is printed out about the thermodynamic state of the system.
  threshold | Show information about species with mole fractions greater than threshold.

Reimplemented in MolalityVPSSTP, and PureFluidPhase.

Definition at line 1417 of file ThermoPhase.cpp.

References Phase::name(), and ThermoPhase::type().

Referenced by Cantera::operator<<().

## ◆ reportCSV()

void reportCSV | ( | std::ofstream & | csvFile | ) | const
| virtual

returns a summary of the state of the phase to a comma separated file.

To customize the data included in the report, derived classes should override the getCsvReportData method.

Parameters

  csvFile | ofstream file to print comma separated data for the phase

Definition at line 1550 of file ThermoPhase.cpp.

References ThermoPhase::getCsvReportData(), Phase::getMoleFractions(), Phase::nSpecies(), Cantera::SmallNumber, and Phase::speciesName().

## ◆ getParameters() [2/2]

void getParameters | ( | AnyMap & | phaseNode | ) | const
| protected 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 in BinarySolutionTabulatedThermo, DebyeHuckel, HMWSoln, IdealMolalSoln, IdealSolidSolnPhase, IdealSolnGasVPSS, IonsFromNeutralVPSSTP, LatticePhase, LatticeSolidPhase, MargulesVPSSTP, MaskellSolidSolnPhase, MetalPhase, PlasmaPhase, PureFluidPhase, RedlichKisterVPSSTP, and SurfPhase.

Definition at line 1215 of file ThermoPhase.cpp.

References AnyMap::addOrderingRules(), Factory< T, Args >::canonicalize(), Phase::density(), Phase::elementName(), Phase::elementNames(), ThermoFactory::factory(), Phase::m_kk, Phase::massFraction(), Phase::moleFraction(), Phase::name(), Phase::nativeState(), Phase::nElements(), Phase::pressure(), AnyMap::setFlowStyle(), Phase::speciesName(), Phase::speciesNames(), Phase::temperature(), and ThermoPhase::type().

## ◆ getCsvReportData()

void getCsvReportData | ( | std::vector< std::string > & | names,
|  | std::vector< vector_fp > & | data
| ) |  | const
| protected virtual

Fills `names` and `data` with the column names and species thermo properties to be included in the output of the reportCSV method.

Reimplemented in MolalityVPSSTP.

Definition at line 1582 of file ThermoPhase.cpp.

References ThermoPhase::getActivities(), ThermoPhase::getActivityCoefficients(), ThermoPhase::getChemPotentials(), Phase::getMassFractions(), Phase::getMoleFractions(), ThermoPhase::getPartialMolarCp(), ThermoPhase::getPartialMolarEnthalpies(), ThermoPhase::getPartialMolarEntropies(), ThermoPhase::getPartialMolarIntEnergies(), ThermoPhase::getPartialMolarVolumes(), and Phase::nSpecies().

Referenced by ThermoPhase::reportCSV().

## Member Data Documentation

## ◆ m_spthermo

MultiSpeciesThermo m_spthermo
| protected

Pointer to the calculation manager for species reference-state thermodynamic properties.

This class is called when the reference-state thermodynamic properties of all the species in the phase needs to be evaluated.

Definition at line 1894 of file ThermoPhase.h.

Referenced by MixtureFugacityTP::_updateReferenceStateThermo(), BinarySolutionTabulatedThermo::_updateThermo(), IdealSolidSolnPhase::_updateThermo(), LatticePhase::_updateThermo(), SingleSpeciesTP::_updateThermo(), SurfPhase::_updateThermo(), ThermoPhase::addSpecies(), VPStandardStateTP::addSpecies(), ThermoPhase::Hf298SS(), ThermoPhase::initThermo(), ThermoPhase::maxTemp(), ThermoPhase::minTemp(), ThermoPhase::modifyOneHf298SS(), ThermoPhase::modifySpecies(), ThermoPhase::refPressure(), ThermoPhase::resetHf298(), ThermoPhase::speciesThermo(), IdealGasPhase::updateThermo(), and PlasmaPhase::updateThermo().

## ◆ m_input

AnyMap m_input
| protected

Data supplied via setParameters.

When first set, this may include parameters used by different phase models when initThermo() is called.

Definition at line 1898 of file ThermoPhase.h.

Referenced by BinarySolutionTabulatedThermo::initThermo(), DebyeHuckel::initThermo(), HMWSoln::initThermo(), IdealMolalSoln::initThermo(), IdealSolidSolnPhase::initThermo(), IdealSolnGasVPSS::initThermo(), IonsFromNeutralVPSSTP::initThermo(), LatticePhase::initThermo(), LatticeSolidPhase::initThermo(), MargulesVPSSTP::initThermo(), MetalPhase::initThermo(), PureFluidPhase::initThermo(), RedlichKisterVPSSTP::initThermo(), StoichSubstance::initThermo(), SurfPhase::initThermo(), ThermoPhase::input(), ThermoPhase::parameters(), and ThermoPhase::setParameters().

## ◆ m_speciesData

std::vector<const XML_Node*> m_speciesData
| protected

Vector of pointers to the species databases.

This is used to access data needed to construct the transport manager and other properties later in the initialization process. We create a copy of the XML_Node data read in here. Therefore, we own this data.

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

Definition at line 1909 of file ThermoPhase.h.

Referenced by ThermoPhase::saveSpeciesData(), and ThermoPhase::speciesData().

## ◆ m_phi

doublereal m_phi
| protected

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

Definition at line 1912 of file ThermoPhase.h.

Referenced by ThermoPhase::electricPotential(), and ThermoPhase::setElectricPotential().

## ◆ m_chargeNeutralityNecessary

bool m_chargeNeutralityNecessary
| protected

Boolean indicating whether a charge neutrality condition is a necessity.

Note, the charge neutrality condition is not a necessity for ideal gas phases. There may be a net charge in those phases, because the NASA polynomials for ionized species in Ideal gases take this condition into account. However, liquid phases usually require charge neutrality in order for their derived thermodynamics to be valid.

Definition at line 1922 of file ThermoPhase.h.

Referenced by ThermoPhase::chargeNeutralityNecessary(), and MolalityVPSSTP::MolalityVPSSTP().

## ◆ m_ssConvention

int m_ssConvention
| protected

Contains the standard state convention.

Definition at line 1925 of file ThermoPhase.h.

Referenced by ThermoPhase::standardStateConvention().

## ◆ m_tlast

doublereal m_tlast
| mutable protected

last value of the temperature processed by reference state

Definition at line 1928 of file ThermoPhase.h.

Referenced by MixtureFugacityTP::_updateReferenceStateThermo(), VPStandardStateTP::_updateStandardStateThermo(), BinarySolutionTabulatedThermo::_updateThermo(), IdealSolidSolnPhase::_updateThermo(), LatticePhase::_updateThermo(), LatticeSolidPhase::_updateThermo(), SingleSpeciesTP::_updateThermo(), SurfPhase::_updateThermo(), ThermoPhase::invalidateCache(), and VPStandardStateTP::updateStandardStateThermo().

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

- ThermoPhase.h
- ThermoPhase.cpp