Cantera 2.6.0

Public Member Functions | List of all members
StoichSubstance Class Reference
Models of Phases of Matter » Thermodynamic Properties

Class StoichSubstance represents a stoichiometric (fixed composition) incompressible substance. More...

`#include <StoichSubstance.h>`

Inheritance diagram for StoichSubstance:
[legend]
Collaboration diagram for StoichSubstance:
[legend]

## Public Member Functions
| StoichSubstance (const std::string &infile="", const std::string &id="")
| Construct and initialize a StoichSubstance ThermoPhase object directly from an ASCII input file. More...
| StoichSubstance (XML_Node &phaseRef, const std::string &id="")
| Construct and initialize a StoichSubstance ThermoPhase object directly from an XML database. More...
virtual std::string | type () const
| String indicating the thermodynamic model implemented. More...
virtual bool | isCompressible () const
| Return whether phase represents a compressible substance. More...
virtual void | initThermo ()
| Initialize the ThermoPhase object after all species have been set up. More...
virtual void | getSpeciesParameters (const std::string &name, AnyMap &speciesNode) const
| Get phase-specific parameters of a Species object such that an identical one could be reconstructed and added to this phase. More...
virtual void | initThermoXML (XML_Node &phaseNode, const std::string &id)
| Import and initialize a ThermoPhase object using an XML tree. More...
virtual void | setParameters (int n, doublereal *const c)
| Set the equation of state parameters. More...
virtual void | getParameters (int &n, doublereal *const c) const
| Get the equation of state parameters in a vector. More...
virtual void | setParametersFromXML (const XML_Node &eosdata)
| Set equation of state parameter values from XML entries. More...
Mechanical Equation of State
virtual doublereal | pressure () const
| Report the Pressure. Units: Pa. More...
virtual void | setPressure (doublereal p)
| Set the pressure at constant temperature. Units: Pa. More...
virtual doublereal | isothermalCompressibility () const
| Returns the isothermal compressibility. Units: 1/Pa. More...
virtual doublereal | thermalExpansionCoeff () const
| Return the volumetric thermal expansion coefficient. Units: 1/K. More...
Activities, Standard States, and Activity Concentrations
This section is largely handled by parent classes, since there is only one species. Therefore, the activity is equal to one.
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 | getStandardChemPotentials (doublereal *mu0) 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...
Properties of the Standard State of the Species in the Solution
virtual void | getEnthalpy_RT (doublereal *hrt) const
| Get the nondimensional Enthalpy functions for the species 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 | 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 | 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...
Thermodynamic Values for the Species Reference States
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...
Public Member Functions inherited from SingleSpeciesTP
| SingleSpeciesTP ()
| Base empty constructor. More...
virtual std::string | type () const
| String indicating the thermodynamic model implemented. More...
virtual bool | isPure () const
| Return whether phase represents a pure (single species) substance. More...
virtual bool | addSpecies (shared_ptr< Species > spec)
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...
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 | getChemPotentials_RT (doublereal *murt) const
| Get the array of non-dimensional species chemical potentials. More...
virtual void | getChemPotentials (doublereal *mu) const
| Get the array of chemical potentials. More...
virtual void | getPartialMolarEnthalpies (doublereal *hbar) const
| Get the species partial molar enthalpies. Units: J/kmol. More...
virtual void | getPartialMolarIntEnergies (doublereal *ubar) const
| Get the species partial molar internal energies. Units: J/kmol. More...
virtual void | getPartialMolarEntropies (doublereal *sbar) const
| Get the species partial molar entropy. Units: J/kmol K. More...
virtual void | getPartialMolarCp (doublereal *cpbar) const
| Get the species partial molar Heat Capacities. Units: J/ kmol /K. More...
virtual void | getPartialMolarVolumes (doublereal *vbar) const
| Get the species partial molar volumes. Units: m^3/kmol. 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 | getStandardVolumes (doublereal *vbar) const
| Get the molar volumes of each species in their standard states at the current T and P of the solution. More...
virtual void | getEnthalpy_RT_ref (doublereal *hrt) const
| Returns the vector of nondimensional enthalpies of the reference state at the current temperature of the solution and the reference pressure for the species. More...
virtual void | getGibbs_RT_ref (doublereal *grt) const
| Returns the vector of nondimensional Gibbs Free Energies of the reference state at the current temperature of the solution and the reference pressure for the species. More...
virtual void | getGibbs_ref (doublereal *g) const
| Returns the vector of the Gibbs function of the reference state at the current temperature of the solution and the reference pressure for the species. More...
virtual void | getEntropy_R_ref (doublereal *er) const
| Returns the vector of nondimensional entropies of the reference state at the current temperature of the solution and the reference pressure for each species. More...
virtual void | 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 | setMassFractions (const doublereal *const y)
| Mass fractions are fixed, with Y[0] = 1.0. More...
virtual void | setMoleFractions (const doublereal *const x)
| Mole fractions are fixed, with x[0] = 1.0. 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...
Public Member Functions inherited from ThermoPhase
| ThermoPhase ()
| Constructor. More...
doublereal | RT () const
| Return the Gas Constant multiplied by the current temperature. More...
double | equivalenceRatio () const
| Compute the equivalence ratio for the current mixture from available oxygen and required oxygen. More...
virtual bool | isIdeal () const
| Boolean indicating whether phase is ideal. More...
virtual std::string | phaseOfMatter () const
| String indicating the mechanical phase of the matter in this Phase. More...
virtual doublereal | refPressure () const
| Returns the reference pressure in Pa. More...
virtual doublereal | minTemp (size_t k=npos) const
| Minimum temperature for which the thermodynamic data for the species or phase are valid. More...
doublereal | Hf298SS (const size_t k) const
| Report the 298 K Heat of Formation of the standard state of one species (J kmol-1) More...
virtual void | modifyOneHf298SS (const size_t k, const doublereal Hf298New)
| Modify the value of the 298 K Heat of Formation of one species in the phase (J kmol-1) More...
virtual void | resetHf298 (const size_t k=npos)
| Restore the original heat of formation of one or more species. More...
virtual doublereal | maxTemp (size_t k=npos) const
| Maximum temperature for which the thermodynamic data for the species are valid. More...
bool | chargeNeutralityNecessary () const
| Returns the chargeNeutralityNecessity boolean. More...
void | setElectricPotential (doublereal v)
| Set the electric potential of this phase (V). More...
doublereal | electricPotential () const
| Returns the electric potential of this phase (V). More...
virtual int | activityConvention () const
| This method returns the convention used in specification of the activities, of which there are currently two, molar- and molality-based conventions. More...
virtual int | standardStateConvention () const
| This method returns the convention used in specification of the standard state, of which there are currently two, temperature based, and variable pressure based. More...
virtual void | getLnActivityCoefficients (doublereal *lnac) const
| Get the array of non-dimensional molar-based ln activity coefficients at the current solution temperature, pressure, and solution concentration. More...
void | getElectrochemPotentials (doublereal *mu) const
| Get the species electrochemical potentials. More...
virtual void | getStandardVolumes_ref (doublereal *vol) const
| Get the molar volumes of the species reference states at the current T and P_ref of the solution. More...
doublereal | enthalpy_mass () const
| Specific enthalpy. Units: J/kg. More...
doublereal | intEnergy_mass () const
| Specific internal energy. Units: J/kg. More...
doublereal | entropy_mass () const
| Specific entropy. Units: J/kg/K. More...
doublereal | gibbs_mass () const
| Specific Gibbs function. Units: J/kg. More...
doublereal | cp_mass () const
| Specific heat at constant pressure. Units: J/kg/K. More...
doublereal | cv_mass () const
| Specific heat at constant volume. Units: J/kg/K. More...
virtual void | setState_TPX (doublereal t, doublereal p, const doublereal *x)
| Set the temperature (K), pressure (Pa), and mole fractions. More...
virtual void | setState_TPX (doublereal t, doublereal p, const compositionMap &x)
| Set the temperature (K), pressure (Pa), and mole fractions. More...
virtual void | setState_TPX (doublereal t, doublereal p, const std::string &x)
| Set the temperature (K), pressure (Pa), and mole fractions. More...
virtual void | setState_TPY (doublereal t, doublereal p, const doublereal *y)
| Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase. More...
virtual void | setState_TPY (doublereal t, doublereal p, const compositionMap &y)
| Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase. More...
virtual void | setState_TPY (doublereal t, doublereal p, const std::string &y)
| Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase. More...
virtual void | setState_TP (doublereal t, doublereal p)
| Set the temperature (K) and pressure (Pa) More...
virtual void | setState_PX (doublereal p, doublereal *x)
| Set the pressure (Pa) and mole fractions. More...
virtual void | setState_PY (doublereal p, doublereal *y)
| Set the internally stored pressure (Pa) and mass fractions. More...
virtual void | setState_ST (double s, double t, double tol=1e-9)
| Set the specific entropy (J/kg/K) and temperature (K). More...
virtual void | setState_TV (double t, double v, double tol=1e-9)
| Set the temperature (K) and specific volume (m^3/kg). More...
virtual void | setState_PV (double p, double v, double tol=1e-9)
| Set the pressure (Pa) and specific volume (m^3/kg). More...
virtual void | setState_UP (double u, double p, double tol=1e-9)
| Set the specific internal energy (J/kg) and pressure (Pa). More...
virtual void | setState_VH (double v, double h, double tol=1e-9)
| Set the specific volume (m^3/kg) and the specific enthalpy (J/kg) More...
virtual void | setState_TH (double t, double h, double tol=1e-9)
| Set the temperature (K) and the specific enthalpy (J/kg) More...
virtual void | setState_SH (double s, double h, double tol=1e-9)
| Set the specific entropy (J/kg/K) and the specific enthalpy (J/kg) More...
virtual void | setState_RP (doublereal rho, doublereal p)
| Set the density (kg/m**3) and pressure (Pa) at constant composition. More...
virtual void | setState_RPX (doublereal rho, doublereal p, const doublereal *x)
| Set the density (kg/m**3), pressure (Pa) and mole fractions. More...
virtual void | setState_RPX (doublereal rho, doublereal p, const compositionMap &x)
| Set the density (kg/m**3), pressure (Pa) and mole fractions. More...
virtual void | setState_RPX (doublereal rho, doublereal p, const std::string &x)
| Set the density (kg/m**3), pressure (Pa) and mole fractions. More...
virtual void | setState_RPY (doublereal rho, doublereal p, const doublereal *y)
| Set the density (kg/m**3), pressure (Pa) and mass fractions. More...
virtual void | setState_RPY (doublereal rho, doublereal p, const compositionMap &y)
| Set the density (kg/m**3), pressure (Pa) and mass fractions. More...
virtual void | setState_RPY (doublereal rho, doublereal p, const std::string &y)
| Set the density (kg/m**3), pressure (Pa) and mass fractions. More...
virtual void | setState (const AnyMap &state)
| Set the state using an AnyMap containing any combination of properties supported by the thermodynamic model. More...
void | setMixtureFraction (double mixFrac, const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar)
| Set the mixture composition according to the mixture fraction = kg fuel / (kg oxidizer + kg fuel) More...
void | setMixtureFraction (double mixFrac, const std::string &fuelComp, const std::string &oxComp, ThermoBasis basis=ThermoBasis::molar)
| Set the mixture composition according to the mixture fraction = kg fuel / (kg oxidizer + kg fuel) More...
void | setMixtureFraction (double mixFrac, const compositionMap &fuelComp, const compositionMap &oxComp, ThermoBasis basis=ThermoBasis::molar)
| Set the mixture composition according to the mixture fraction = kg fuel / (kg oxidizer + kg fuel) More...
double | mixtureFraction (const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar, const std::string &element="Bilger") const
| Compute the mixture fraction = kg fuel / (kg oxidizer + kg fuel) for the current mixture given fuel and oxidizer compositions. More...
double | mixtureFraction (const std::string &fuelComp, const std::string &oxComp, ThermoBasis basis=ThermoBasis::molar, const std::string &element="Bilger") const
| Compute the mixture fraction = kg fuel / (kg oxidizer + kg fuel) for the current mixture given fuel and oxidizer compositions. More...
double | mixtureFraction (const compositionMap &fuelComp, const compositionMap &oxComp, ThermoBasis basis=ThermoBasis::molar, const std::string &element="Bilger") const
| Compute the mixture fraction = kg fuel / (kg oxidizer + kg fuel) for the current mixture given fuel and oxidizer compositions. More...
void | setEquivalenceRatio (double phi, const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar)
| Set the mixture composition according to the equivalence ratio. More...
void | setEquivalenceRatio (double phi, const std::string &fuelComp, const std::string &oxComp, ThermoBasis basis=ThermoBasis::molar)
| Set the mixture composition according to the equivalence ratio. More...
void | setEquivalenceRatio (double phi, const compositionMap &fuelComp, const compositionMap &oxComp, ThermoBasis basis=ThermoBasis::molar)
| Set the mixture composition according to the equivalence ratio. More...
double | equivalenceRatio (const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar) const
| Compute the equivalence ratio for the current mixture given the compositions of fuel and oxidizer. More...
double | equivalenceRatio (const std::string &fuelComp, const std::string &oxComp, ThermoBasis basis=ThermoBasis::molar) const
| Compute the equivalence ratio for the current mixture given the compositions of fuel and oxidizer. More...
double | equivalenceRatio (const compositionMap &fuelComp, const compositionMap &oxComp, ThermoBasis basis=ThermoBasis::molar) const
| Compute the equivalence ratio for the current mixture given the compositions of fuel and oxidizer. More...
double | stoichAirFuelRatio (const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar) const
| Compute the stoichiometric air to fuel ratio (kg oxidizer / kg fuel) given fuel and oxidizer compositions. More...
double | stoichAirFuelRatio (const std::string &fuelComp, const std::string &oxComp, ThermoBasis basis=ThermoBasis::molar) const
| Compute the stoichiometric air to fuel ratio (kg oxidizer / kg fuel) given fuel and oxidizer compositions. More...
double | stoichAirFuelRatio (const compositionMap &fuelComp, const compositionMap &oxComp, ThermoBasis basis=ThermoBasis::molar) const
| Compute the stoichiometric air to fuel ratio (kg oxidizer / kg fuel) given fuel and oxidizer compositions. More...
void | equilibrate (const std::string &XY, const std::string &solver="auto", double rtol=1e-9, int max_steps=50000, int max_iter=100, int estimate_equil=0, int log_level=0)
| Equilibrate a ThermoPhase object. More...
virtual void | setToEquilState (const doublereal *mu_RT)
| This method is used by the ChemEquil equilibrium solver. More...
virtual bool | compatibleWithMultiPhase () const
| Indicates whether this phase type can be used with class MultiPhase for equilibrium calculations. More...
virtual doublereal | critTemperature () const
| Critical temperature (K). More...
virtual doublereal | critPressure () const
| Critical pressure (Pa). More...
virtual doublereal | critVolume () const
| Critical volume (m3/kmol). More...
virtual doublereal | critCompressibility () const
| Critical compressibility (unitless). More...
virtual doublereal | critDensity () const
| Critical density (kg/m3). More...
virtual doublereal | satTemperature (doublereal p) const
| Return the saturation temperature given the pressure. More...
virtual doublereal | satPressure (doublereal t)
| Return the saturation pressure given the temperature. More...
virtual doublereal | vaporFraction () const
| Return the fraction of vapor at the current conditions. More...
virtual void | setState_Tsat (doublereal t, doublereal x)
| Set the state to a saturated system at a particular temperature. More...
virtual void | setState_Psat (doublereal p, doublereal x)
| Set the state to a saturated system at a particular pressure. More...
void | setState_TPQ (double T, double P, double Q)
| Set the temperature, pressure, and vapor fraction (quality). More...
virtual void | modifySpecies (size_t k, shared_ptr< Species > spec)
| Modify the thermodynamic data associated with a species. More...
void | saveSpeciesData (const size_t k, const XML_Node *const data)
| Store a reference pointer to the XML tree containing the species data for this phase. More...
const std::vector< const XML_Node * > & | speciesData () const
| Return a pointer to the vector of XML nodes containing the species data for this phase. More...
virtual MultiSpeciesThermo & | speciesThermo (int k=-1)
| Return a changeable reference to the calculation manager for species reference-state thermodynamic properties. More...
virtual const MultiSpeciesThermo & | speciesThermo (int k=-1) const
void | initThermoFile (const std::string &inputFile, const std::string &id)
virtual void | setParameters (const AnyMap &phaseNode, const AnyMap &rootNode=AnyMap())
| Set equation of state parameters from an AnyMap phase description. More...
AnyMap | parameters (bool withInput=true) const
| Returns the parameters of a ThermoPhase object such that an identical one could be reconstructed using the newPhase(AnyMap&) function. More...
const AnyMap & | input () const
| Access input data associated with the phase description. More...
AnyMap & | input ()
virtual void | setStateFromXML (const XML_Node &state)
| Set the initial state of the phase to the conditions specified in the state XML element. More...
virtual void | invalidateCache ()
| Invalidate any cached values which are normally updated only when a change in state is detected. More...
virtual void | getdlnActCoeffds (const doublereal dTds, const doublereal *const dXds, doublereal *dlnActCoeffds) const
| Get the change in activity coefficients wrt changes in state (temp, mole fraction, etc) along a line in parameter space or along a line in physical space. More...
virtual void | getdlnActCoeffdlnX_diag (doublereal *dlnActCoeffdlnX_diag) const
| Get the array of ln mole fraction derivatives of the log activity coefficients - diagonal component only. More...
virtual void | getdlnActCoeffdlnN_diag (doublereal *dlnActCoeffdlnN_diag) const
| Get the array of log species mole number derivatives of the log activity coefficients. More...
virtual void | getdlnActCoeffdlnN (const size_t ld, doublereal *const dlnActCoeffdlnN)
| Get the array of derivatives of the log activity coefficients with respect to the log of the species mole numbers. More...
virtual void | getdlnActCoeffdlnN_numderiv (const size_t ld, doublereal *const dlnActCoeffdlnN)
virtual std::string | report (bool show_thermo=true, doublereal threshold=-1e-14) const
| returns a summary of the state of the phase as a string More...
virtual void | reportCSV (std::ofstream &csvFile) const
| returns a summary of the state of the phase to a comma separated file. More...
Public Member Functions inherited from Phase
| Phase ()
| Default constructor. More...
| Phase (const Phase &)=delete
Phase & | operator= (const Phase &)=delete
XML_Node & | xml () const
| Returns a const reference to the XML_Node that describes the phase. More...
void | setXMLdata (XML_Node &xmlPhase)
| Stores the XML tree information for the current phase. More...
virtual bool | isPure () const
| Return whether phase represents a pure (single species) substance. More...
virtual bool | hasPhaseTransition () const
| Return whether phase represents a substance with phase transitions. More...
virtual bool | isCompressible () const
| Return whether phase represents a compressible substance. More...
virtual std::map< std::string, size_t > | nativeState () const
| Return a map of properties defining the native state of a substance. More...
virtual std::vector< std::string > | fullStates () const
| Return a vector containing full states defining a phase. More...
virtual std::vector< std::string > | partialStates () const
| Return a vector of settable partial property sets within a phase. More...
virtual size_t | stateSize () const
| Return size of vector defining internal state of the phase. More...
void | saveState (vector_fp &state) const
| Save the current internal state of the phase. More...
virtual void | saveState (size_t lenstate, doublereal *state) const
| Write to array 'state' the current internal state. More...
void | restoreState (const vector_fp &state)
| Restore a state saved on a previous call to saveState. More...
virtual void | restoreState (size_t lenstate, const doublereal *state)
| Restore the state of the phase from a previously saved state vector. More...
doublereal | molecularWeight (size_t k) const
| Molecular weight of species `k`. More...
void | getMolecularWeights (vector_fp &weights) const
| Copy the vector of molecular weights into vector weights. More...
void | getMolecularWeights (doublereal *weights) const
| Copy the vector of molecular weights into array weights. More...
const vector_fp & | molecularWeights () const
| Return a const reference to the internal vector of molecular weights. More...
void | getCharges (double *charges) const
| Copy the vector of species charges into array charges. More...
doublereal | elementalMassFraction (const size_t m) const
| Elemental mass fraction of element m. More...
doublereal | elementalMoleFraction (const size_t m) const
| Elemental mole fraction of element m. More...
const double * | moleFractdivMMW () const
| Returns a const pointer to the start of the moleFraction/MW array. More...
doublereal | charge (size_t k) const
| Dimensionless electrical charge of a single molecule of species k The charge is normalized by the the magnitude of the electron charge. More...
doublereal | chargeDensity () const
| Charge density [C/m^3]. More...
size_t | nDim () const
| Returns the number of spatial dimensions (1, 2, or 3) More...
void | setNDim (size_t ndim)
| Set the number of spatial dimensions (1, 2, or 3). More...
virtual bool | ready () const
| Returns a bool indicating whether the object is ready for use. More...
int | stateMFNumber () const
| Return the State Mole Fraction Number. More...
virtual void | invalidateCache ()
| Invalidate any cached values which are normally updated only when a change in state is detected. More...
bool | caseSensitiveSpecies () const
| Returns `true` if case sensitive species names are enforced. More...
void | setCaseSensitiveSpecies (bool cflag=true)
| Set flag that determines whether case sensitive species are enforced in look-up operations, for example speciesIndex. More...
virtual void | setRoot (std::shared_ptr< Solution > root)
| Set root Solution holding all phase information. More...
vector_fp | getCompositionFromMap (const compositionMap &comp) const
| Converts a compositionMap to a vector with entries for each species Species that are not specified are set to zero in the vector. More...
void | massFractionsToMoleFractions (const double *Y, double *X) const
| Converts a mixture composition from mole fractions to mass fractions. More...
void | moleFractionsToMassFractions (const double *X, double *Y) const
| Converts a mixture composition from mass fractions to mole fractions. More...
std::string | name () const
| Return the name of the phase. More...
void | setName (const std::string &nm)
| Sets the string name for the phase. More...
std::string | elementName (size_t m) const
| Name of the element with index m. More...
size_t | elementIndex (const std::string &name) const
| Return the index of element named 'name'. More...
const std::vector< std::string > & | elementNames () const
| Return a read-only reference to the vector of element names. More...
doublereal | atomicWeight (size_t m) const
| Atomic weight of element m. More...
doublereal | entropyElement298 (size_t m) const
| Entropy of the element in its standard state at 298 K and 1 bar. More...
int | atomicNumber (size_t m) const
| Atomic number of element m. More...
int | elementType (size_t m) const
| Return the element constraint type Possible types include: More...
int | changeElementType (int m, int elem_type)
| Change the element type of the mth constraint Reassigns an element type. More...
const vector_fp & | atomicWeights () const
| Return a read-only reference to the vector of atomic weights. More...
size_t | nElements () const
| Number of elements. More...
void | checkElementIndex (size_t m) const
| Check that the specified element index is in range. More...
void | checkElementArraySize (size_t mm) const
| Check that an array size is at least nElements(). More...
doublereal | nAtoms (size_t k, size_t m) const
| Number of atoms of element `m` in species `k`. More...
void | getAtoms (size_t k, double *atomArray) const
| Get a vector containing the atomic composition of species k. More...
size_t | speciesIndex (const std::string &name) const
| Returns the index of a species named 'name' within the Phase object. More...
std::string | speciesName (size_t k) const
| Name of the species with index k. More...
std::string | speciesSPName (int k) const
| Returns the expanded species name of a species, including the phase name This is guaranteed to be unique within a Cantera problem. More...
const std::vector< std::string > & | speciesNames () const
| Return a const reference to the vector of species names. More...
size_t | nSpecies () const
| Returns the number of species in the phase. More...
void | checkSpeciesIndex (size_t k) const
| Check that the specified species index is in range. More...
void | checkSpeciesArraySize (size_t kk) const
| Check that an array size is at least nSpecies(). More...
void | setMoleFractionsByName (const compositionMap &xMap)
| Set the species mole fractions by name. More...
void | setMoleFractionsByName (const std::string &x)
| Set the mole fractions of a group of species by name. More...
void | setMassFractionsByName (const compositionMap &yMap)
| Set the species mass fractions by name. More...
void | setMassFractionsByName (const std::string &x)
| Set the species mass fractions by name. More...
void | setState_TRX (doublereal t, doublereal dens, const doublereal *x)
| Set the internally stored temperature (K), density, and mole fractions. More...
void | setState_TRX (doublereal t, doublereal dens, const compositionMap &x)
| Set the internally stored temperature (K), density, and mole fractions. More...
void | setState_TRY (doublereal t, doublereal dens, const doublereal *y)
| Set the internally stored temperature (K), density, and mass fractions. More...
void | setState_TRY (doublereal t, doublereal dens, const compositionMap &y)
| Set the internally stored temperature (K), density, and mass fractions. More...
void | setState_TNX (doublereal t, doublereal n, const doublereal *x)
| Set the internally stored temperature (K), molar density (kmol/m^3), and mole fractions. More...
void | setState_TR (doublereal t, doublereal rho)
| Set the internally stored temperature (K) and density (kg/m^3) More...
void | setState_TX (doublereal t, doublereal *x)
| Set the internally stored temperature (K) and mole fractions. More...
void | setState_TY (doublereal t, doublereal *y)
| Set the internally stored temperature (K) and mass fractions. More...
void | setState_RX (doublereal rho, doublereal *x)
| Set the density (kg/m^3) and mole fractions. More...
void | setState_RY (doublereal rho, doublereal *y)
| Set the density (kg/m^3) and mass fractions. More...
compositionMap | getMoleFractionsByName (double threshold=0.0) const
| Get the mole fractions by name. More...
double | moleFraction (size_t k) const
| Return the mole fraction of a single species. More...
double | moleFraction (const std::string &name) const
| Return the mole fraction of a single species. More...
compositionMap | getMassFractionsByName (double threshold=0.0) const
| Get the mass fractions by name. More...
double | massFraction (size_t k) const
| Return the mass fraction of a single species. More...
double | massFraction (const std::string &name) const
| Return the mass fraction of a single species. More...
void | getMoleFractions (double *const x) const
| Get the species mole fraction vector. More...
virtual void | setMoleFractions_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_NoNorm (const double *const y)
| Set the mass fractions to the specified values without normalizing. More...
void | getConcentrations (double *const c) const
| Get the species concentrations (kmol/m^3). More...
double | concentration (const size_t k) const
| Concentration of species k. More...
virtual void | setConcentrations (const double *const conc)
| Set the concentrations to the specified values within the phase. More...
virtual void | setConcentrationsNoNorm (const double *const conc)
| Set the concentrations without ignoring negative concentrations. More...
doublereal | temperature () const
| Temperature (K). More...
virtual double | electronTemperature () const
| Electron Temperature (K) More...
virtual double | density () const
| Density (kg/m^3). More...
double | molarDensity () const
| Molar density (kmol/m^3). More...
double | molarVolume () const
| Molar volume (m^3/kmol). More...
virtual void | setDensity (const double density_)
| Set the internally stored density (kg/m^3) of the phase. More...
virtual void | setMolarDensity (const double molarDensity)
| Set the internally stored molar density (kmol/m^3) of the phase. More...
virtual void | setTemperature (double temp)
| Set the internally stored temperature of the phase (K). More...
virtual void | setElectronTemperature (double etemp)
| Set the internally stored electron temperature of the phase (K). More...
doublereal | mean_X (const doublereal *const Q) const
| Evaluate the mole-fraction-weighted mean of an array Q. More...
doublereal | mean_X (const vector_fp &Q) const
| Evaluate the mole-fraction-weighted mean of an array Q. More...
doublereal | meanMolecularWeight () const
| The mean molecular weight. Units: (kg/kmol) More...
doublereal | sum_xlogx () const
| Evaluate \( \sum_k X_k \log X_k \). More...
size_t | addElement (const std::string &symbol, doublereal weight=-12345.0, int atomicNumber=0, doublereal entropy298=ENTROPY298_UNKNOWN, int elem_type=CT_ELEM_TYPE_ABSPOS)
| Add an element. More...
void | addSpeciesAlias (const std::string &name, const std::string &alias)
| Add a species alias (that is, a user-defined alternative species name). More...
virtual std::vector< std::string > | findIsomers (const compositionMap &compMap) const
| Return a vector with isomers names matching a given composition map. More...
virtual std::vector< std::string > | findIsomers (const std::string &comp) const
| Return a vector with isomers names matching a given composition string. More...
shared_ptr< Species > | species (const std::string &name) const
| Return the Species object for the named species. More...
shared_ptr< Species > | species (size_t k) const
| Return the Species object for species whose index is k. More...
void | ignoreUndefinedElements ()
| Set behavior when adding a species containing undefined elements to just skip the species. More...
void | addUndefinedElements ()
| Set behavior when adding a species containing undefined elements to add those elements to the phase. More...
void | throwUndefinedElements ()
| Set the behavior when adding a species containing undefined elements to throw an exception. More...

## Additional Inherited Members
Protected Member Functions inherited from SingleSpeciesTP
void | _updateThermo () const
Protected Member Functions inherited from ThermoPhase
virtual void | getParameters (AnyMap &phaseNode) const
| Store the parameters of a ThermoPhase object such that an identical one could be reconstructed using the newPhase(AnyMap&) function. More...
virtual void | getCsvReportData (std::vector< std::string > &names, std::vector< vector_fp > &data) const
| Fills `names` and `data` with the column names and species thermo properties to be included in the output of the reportCSV method. More...
Protected Member Functions inherited from Phase
void | assertCompressible (const std::string &setter) const
| Ensure that phase is compressible. More...
void | assignDensity (const double density_)
| Set the internally stored constant density (kg/m^3) of the phase. More...
void | setMolecularWeight (const int k, const double mw)
| Set the molecular weight of a single species to a given value. More...
virtual void | compositionChanged ()
| Apply changes to the state which are needed after the composition changes. More...
Protected Attributes inherited from SingleSpeciesTP
doublereal | m_press
| The current pressure of the solution (Pa). It gets initialized to 1 atm. More...
doublereal | m_p0
double | m_h0_RT
| Dimensionless enthalpy at the (mtlast, m_p0) More...
double | m_cp0_R
| Dimensionless heat capacity at the (mtlast, m_p0) More...
double | m_s0_R
| Dimensionless entropy at the (mtlast, m_p0) More...
Protected Attributes inherited from ThermoPhase
MultiSpeciesThermo | m_spthermo
| Pointer to the calculation manager for species reference-state thermodynamic properties. More...
AnyMap | m_input
| Data supplied via setParameters. More...
std::vector< const XML_Node * > | m_speciesData
| Vector of pointers to the species databases. More...
doublereal | m_phi
| Stored value of the electric potential for this phase. Units are Volts. More...
bool | m_chargeNeutralityNecessary
| Boolean indicating whether a charge neutrality condition is a necessity. More...
int | m_ssConvention
| Contains the standard state convention. More...
doublereal | m_tlast
| last value of the temperature processed by reference state More...
Protected Attributes inherited from Phase
ValueCache | m_cache
| Cached for saved calculations within each ThermoPhase. More...
size_t | m_kk
| Number of species in the phase. More...
size_t | m_ndim
| Dimensionality of the phase. More...
vector_fp | m_speciesComp
| Atomic composition of the species. More...
vector_fp | m_speciesCharge
| Vector of species charges. length m_kk. More...
std::map< std::string, shared_ptr< Species > > | m_species
UndefElement::behavior | m_undefinedElementBehavior
| Flag determining behavior when adding species with an undefined element. More...
bool | m_caseSensitiveSpecies
| Flag determining whether case sensitive species names are enforced. More...

## Detailed Description

Class StoichSubstance represents a stoichiometric (fixed composition) incompressible substance.

This class internally changes the independent degree of freedom from density to pressure. This is necessary because the phase is incompressible. It uses a constant volume approximation.

## Specification of Species Standard State Properties

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

For an incompressible, stoichiometric substance, the molar internal energy is independent of pressure. Since the thermodynamic properties are specified by giving the standard-state enthalpy, the term \( P_0 \hat v\) is subtracted from the specified molar enthalpy to compute the molar internal energy. The entropy is assumed to be independent of the pressure.

The enthalpy function is given by the following relation.

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

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

      \f[
           u^o_k(T,P) = h^{ref}_k(T) - P_{ref} \tilde v
      \f]

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

## Specification of Solution Thermodynamic Properties

All solution properties are obtained from the standard state species functions, since there is only one species in the phase.

## Application within Kinetics Managers

The standard concentration is equal to 1.0. This means that the kinetics operator works on an (activities basis). Since this is a stoichiometric substance, this means that the concentration of this phase drops out of kinetics expressions.

An example of a reaction using this is a sticking coefficient reaction of a substance in an ideal gas phase on a surface with a bulk phase species in this phase. In this case, the rate of progress for this reaction, \( R_s \), may be expressed via the following equation:

\[ R_s = k_s C_{gas} \]

where the units for \( R_s \) are kmol m-2 s-1. \( C_{gas} \) has units of kmol m-3. Therefore, the kinetic rate constant, \( k_s \), has units of m s-1. Nowhere does the concentration of the bulk phase appear in the rate constant expression, since it's a stoichiometric phase and the activity is always equal to 1.0.

## Instantiation of the Class

The constructor for this phase is NOT located in the default ThermoFactory for Cantera. However, a new StoichSubstance may be created by the following code snippets:

XML_Node *xm = get_XML_NameID("phase", iFile + "#NaCl(S)", 0);
StoichSubstance *solid = new StoichSubstance(*xm);
Cantera::StoichSubstance
Class StoichSubstance represents a stoichiometric (fixed composition) incompressible substance.
Definition: StoichSubstance.h:152
Cantera::StoichSubstance::StoichSubstance
StoichSubstance(const std::string &infile="", const std::string &id="")
Construct and initialize a StoichSubstance ThermoPhase object directly from an ASCII input file.
Definition: StoichSubstance.cpp:21
Cantera::XML_Node
Class XML_Node is a tree-based representation of the contents of an XML file.
Definition: xml.h:103
Cantera::get_XML_NameID
XML_Node * get_XML_NameID(const std::string &nameTarget, const std::string &file_ID, XML_Node *root)
This routine will locate an XML node in either the input XML tree or in another input file specified ...
Definition: global.cpp:273

or by the following call to importPhase():

XML_Node *xm = get_XML_NameID("phase", iFile + "#NaCl(S)", 0);
StoichSubstance solid;
importPhase(*xm, &solid);
Cantera::importPhase
void importPhase(XML_Node &phase, ThermoPhase *th)
Import a phase information into an empty ThermoPhase object.
Definition: ThermoFactory.cpp:250

## XML Example

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

The phase model name for this is called StoichSubstance. It must be supplied as the model attribute of the thermo XML element entry. Within the phase XML block, the density of the phase must be specified. An example of an XML file this phase is given below.

<!-- phase NaCl(S) -->
<phase dim="3" id="NaCl(S)">
<elementArray datasrc="elements.xml">
Na Cl
</elementArray>
<speciesArray datasrc="#species_NaCl(S)"> NaCl(S) </speciesArray>
<thermo model="StoichSubstance">
<density units="g/cm3">2.165</density>
</thermo>
<transport model="None"/>
<kinetics model="none"/>
</phase>
<!-- species definitions -->
<speciesData id="species_NaCl(S)">
<!-- species NaCl(S) -->
<species name="NaCl(S)">
<atomArray> Na:1 Cl:1 </atomArray>
<thermo>
<Shomate Pref="1 bar" Tmax="1075.0" Tmin="250.0">
<floatArray size="7">
50.72389, 6.672267, -2.517167,
10.15934, -0.200675, -427.2115,
130.3973
</floatArray>
</Shomate>
</thermo>
<density units="g/cm3">2.165</density>
</species>
</speciesData>
Cantera::Phase::name
std::string name() const
Return the name of the phase.
Definition: Phase.cpp:70
Cantera::Phase::density
virtual double density() const
Density (kg/m^3).
Definition: Phase.h:679
Cantera::Phase::species
shared_ptr< Species > species(const std::string &name) const
Return the Species object for the named species.
Definition: Phase.cpp:950
Cantera::ThermoPhase::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.
Definition: ThermoPhase.cpp:1178

The model attribute, "StoichSubstance", on the thermo element identifies the phase as being a StoichSubstance object.

Definition at line 151 of file StoichSubstance.h.

## Constructor & Destructor Documentation

## ◆ StoichSubstance() [1/2]

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

Construct and initialize a StoichSubstance ThermoPhase object directly from an ASCII input file.

Parameters

  infile | name of the input file. If blank, an empty phase will be created.
  id | name of the phase id in the file. If this is blank, the first phase in the file is used.

Definition at line 21 of file StoichSubstance.cpp.

References ThermoPhase::initThermoFile().

## ◆ StoichSubstance() [2/2]

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

Construct and initialize a StoichSubstance ThermoPhase object directly from an XML database.

Parameters

  phaseRef | XML node pointing to a StoichSubstance description
  id | Id of the phase.

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

Definition at line 26 of file StoichSubstance.cpp.

References Cantera::importPhase().

## Member Function Documentation

## ◆ type()

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

String indicating the thermodynamic model implemented.

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

Reimplemented from SingleSpeciesTP.

Definition at line 176 of file StoichSubstance.h.

## ◆ isCompressible()

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

Return whether phase represents a compressible substance.

Reimplemented from Phase.

Definition at line 180 of file StoichSubstance.h.

## ◆ pressure()

doublereal pressure | ( |  | ) | const
| virtual

Report the Pressure. Units: Pa.

For an incompressible substance, the density is independent of pressure. This method simply returns the stored pressure value.

Reimplemented from Phase.

Definition at line 33 of file StoichSubstance.cpp.

References SingleSpeciesTP::m_press.

## ◆ setPressure()

void setPressure | ( | doublereal | p | ) |
| virtual

Set the pressure at constant temperature. Units: Pa.

For an incompressible substance, the density is independent of pressure. Therefore, this method only stores the specified pressure value. It does not modify the density.

Parameters

  p | Pressure (units - Pa)

Reimplemented from Phase.

Definition at line 38 of file StoichSubstance.cpp.

References SingleSpeciesTP::m_press.

## ◆ isothermalCompressibility()

doublereal isothermalCompressibility | ( |  | ) | const
| 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 from ThermoPhase.

Definition at line 43 of file StoichSubstance.cpp.

## ◆ thermalExpansionCoeff()

doublereal thermalExpansionCoeff | ( |  | ) | const
| 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 from ThermoPhase.

Definition at line 48 of file StoichSubstance.cpp.

## ◆ 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 from ThermoPhase.

Definition at line 55 of file StoichSubstance.cpp.

## ◆ getActivityConcentrations()

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

This method returns an array of generalized concentrations.

\( C^a_k\) are defined such that \( a_k = C^a_k / C^0_k, \) where \( C^0_k \) is a standard concentration defined below and \( a_k \) are activities used in the thermodynamic functions. These activity (or generalized) concentrations are used by kinetics manager classes to compute the forward and reverse rates of elementary reactions.

For a stoichiometric substance, there is only one species, and the generalized concentration is 1.0.

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 60 of file StoichSubstance.cpp.

## ◆ standardConcentration()

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

Return the standard concentration for the kth species.

The standard concentration \( C^0_k \) used to normalize the activity (that is, generalized) concentration. This phase assumes that the kinetics operator works on an dimensionless basis. Thus, the standard concentration is equal to 1.0.

Parameters

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

Returns
  Returns The standard Concentration as 1.0

Reimplemented from ThermoPhase.

Definition at line 65 of file StoichSubstance.cpp.

## ◆ logStandardConc()

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

Natural logarithm of the standard concentration of the kth species.

Parameters

  k | index of the species (defaults to zero)

Reimplemented from ThermoPhase.

Definition at line 70 of file StoichSubstance.cpp.

## ◆ getStandardChemPotentials()

void getStandardChemPotentials | ( | doublereal * | mu0 | ) | const
| virtual

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

For a stoichiometric substance, there is no activity term in the chemical potential expression, and therefore the standard chemical potential and the chemical potential are both equal to the molar Gibbs function.

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

  mu0 | Output vector of chemical potentials. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 77 of file StoichSubstance.cpp.

References StoichSubstance::getGibbs_RT(), and ThermoPhase::RT().

## ◆ getEnthalpy_RT()

void getEnthalpy_RT | ( | doublereal * | hrt | ) | const
| 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 from ThermoPhase.

Definition at line 83 of file StoichSubstance.cpp.

References SingleSpeciesTP::getEnthalpy_RT_ref(), SingleSpeciesTP::m_press, Phase::molarDensity(), and ThermoPhase::RT().

Referenced by StoichSubstance::getGibbs_RT().

## ◆ getEntropy_R()

void getEntropy_R | ( | doublereal * | sr | ) | const
| 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 from ThermoPhase.

Definition at line 90 of file StoichSubstance.cpp.

References SingleSpeciesTP::getEntropy_R_ref().

## ◆ getGibbs_RT()

void getGibbs_RT | ( | doublereal * | grt | ) | const
| 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 from ThermoPhase.

Definition at line 95 of file StoichSubstance.cpp.

References StoichSubstance::getEnthalpy_RT(), and SingleSpeciesTP::m_s0_R.

Referenced by StoichSubstance::getStandardChemPotentials().

## ◆ getCp_R()

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

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 101 of file StoichSubstance.cpp.

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

## ◆ getIntEnergy_RT()

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

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

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 107 of file StoichSubstance.cpp.

References SingleSpeciesTP::_updateThermo(), SingleSpeciesTP::m_h0_RT, Phase::molarDensity(), and ThermoPhase::RT().

## ◆ getIntEnergy_RT_ref()

void getIntEnergy_RT_ref | ( | doublereal * | urt | ) | const
| 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 from ThermoPhase.

Definition at line 115 of file StoichSubstance.cpp.

References SingleSpeciesTP::_updateThermo(), SingleSpeciesTP::m_h0_RT, Phase::molarDensity(), and ThermoPhase::RT().

## ◆ initThermo()

void initThermo | ( |  | ) |
| virtual

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

Initialize.

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

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

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

Reimplemented from ThermoPhase.

Definition at line 123 of file StoichSubstance.cpp.

References Phase::assignDensity(), AnyMap::convert(), AnyMap::hasKey(), ThermoPhase::initThermo(), ThermoPhase::input(), ThermoPhase::m_input, Phase::m_kk, Phase::meanMolecularWeight(), ThermoPhase::refPressure(), Phase::species(), and Phase::speciesName().

## ◆ getSpeciesParameters()

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

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 159 of file StoichSubstance.cpp.

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

## ◆ initThermoXML()

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

Import and initialize a ThermoPhase object using an XML tree.

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

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

Parameters

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

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

Reimplemented from ThermoPhase.

Definition at line 184 of file StoichSubstance.cpp.

References Phase::assignDensity(), XML_Node::child(), Cantera::getFloat(), XML_Node::hasChild(), and ThermoPhase::initThermoXML().

## ◆ setParameters()

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

Set the equation of state parameters.

Parameters

  n | number of parameters
  c | array of n coefficients c[0] = density of phase [ kg/m3 ]

Reimplemented from ThermoPhase.

Definition at line 202 of file StoichSubstance.cpp.

References Phase::assignDensity().

## ◆ getParameters()

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

Get the equation of state parameters in a vector.

Parameters

  n | number of parameters
  c | array of n coefficients

For this phase:

- n = 1
- c[0] = density of phase [ kg/m3 ]

Reimplemented from ThermoPhase.

Definition at line 207 of file StoichSubstance.cpp.

References Phase::density().

## ◆ setParametersFromXML()

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

Set equation of state parameter values from XML entries.

For this phase, the density of the phase is specified in this block.

Parameters

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

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

<phase id="stoichsolid" >
<thermo model="StoichSubstance">
<density units="g/cm3">3.52</density>
</thermo>
</phase>

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

Reimplemented from ThermoPhase.

Definition at line 213 of file StoichSubstance.cpp.

References Phase::assignDensity(), and Cantera::getFloat().

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

- StoichSubstance.h
- StoichSubstance.cpp