Cantera  2.4.0

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...

Information Methods
virtual std::string type () const
String indicating the thermodynamic model implemented. 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 pressure () const
Return the thermodynamic pressure (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...

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 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 setPressure (doublereal p)
Set the internally stored pressure (Pa) at constant temperature and composition. More...

virtual void setState_TPX (doublereal t, doublereal p, const doublereal *x)
Set the temperature (K), pressure (Pa), and mole fractions. More...

virtual void setState_TPX (doublereal t, doublereal p, const compositionMap &x)
Set the temperature (K), pressure (Pa), and mole fractions. More...

virtual void setState_TPX (doublereal t, doublereal p, const std::string &x)
Set the temperature (K), pressure (Pa), and mole fractions. More...

virtual void setState_TPY (doublereal t, doublereal p, const doublereal *y)
Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase. More...

virtual void setState_TPY (doublereal t, doublereal p, const compositionMap &y)
Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase. More...

virtual void setState_TPY (doublereal t, doublereal p, const std::string &y)
Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase. More...

virtual void setState_TP (doublereal t, doublereal p)
Set the temperature (K) and pressure (Pa) More...

virtual void setState_PX (doublereal p, doublereal *x)
Set the pressure (Pa) and mole fractions. More...

virtual void setState_PY (doublereal p, doublereal *y)
Set the internally stored pressure (Pa) and mass fractions. More...

virtual void setState_HP (double h, double p, double tol=1e-9)
Set the internally stored specific enthalpy (J/kg) and pressure (Pa) of the phase. More...

virtual void setState_UV (double u, double v, double tol=1e-9)
Set the specific internal energy (J/kg) and specific volume (m^3/kg). More...

virtual void setState_SP (double s, double p, double tol=1e-9)
Set the specific entropy (J/kg/K) and pressure (Pa). More...

virtual void setState_SV (double s, double v, double tol=1e-9)
Set the specific entropy (J/kg/K) and specific volume (m^3/kg). More...

virtual void setState_ST (double s, double t, double tol=1e-9)
Set the specific entropy (J/kg/K) and temperature (K). More...

virtual void setState_TV (double t, double v, double tol=1e-9)
Set the temperature (K) and specific volume (m^3/kg). More...

virtual void setState_PV (double p, double v, double tol=1e-9)
Set the pressure (Pa) and specific volume (m^3/kg). More...

virtual void setState_UP (double u, double p, double tol=1e-9)
Set the specific internal energy (J/kg) and pressure (Pa). More...

virtual void setState_VH (double v, double h, double tol=1e-9)
Set the specific volume (m^3/kg) and the specific enthalpy (J/kg) More...

virtual void setState_TH (double t, double h, double tol=1e-9)
Set the temperature (K) and the specific enthalpy (J/kg) More...

virtual void setState_SH (double s, double h, double tol=1e-9)
Set the specific entropy (J/kg/K) and the specific enthalpy (J/kg) More...

virtual void setState_RP (doublereal rho, doublereal p)
Set the density (kg/m**3) and pressure (Pa) at constant composition. More...

virtual void setState_RPX (doublereal rho, doublereal p, const doublereal *x)
Set the density (kg/m**3), pressure (Pa) and mole fractions. More...

virtual void setState_RPX (doublereal rho, doublereal p, const compositionMap &x)
Set the density (kg/m**3), pressure (Pa) and mole fractions. More...

virtual void setState_RPX (doublereal rho, doublereal p, const std::string &x)
Set the density (kg/m**3), pressure (Pa) and mole fractions. More...

virtual void setState_RPY (doublereal rho, doublereal p, const doublereal *y)
Set the density (kg/m**3), pressure (Pa) and mass fractions. More...

virtual void setState_RPY (doublereal rho, doublereal p, const compositionMap &y)
Set the density (kg/m**3), pressure (Pa) and mass fractions. More...

virtual void setState_RPY (doublereal rho, doublereal p, const std::string &y)
Set the density (kg/m**3), pressure (Pa) and mass fractions. More...

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 *lambda_RT)
This method is used by the ChemEquil equilibrium solver. More...

void setElementPotentials (const vector_fp &lambda)
Stores the element potentials in the ThermoPhase object. More...

bool getElementPotentials (doublereal *lambda) const
Returns the element potentials stored in the ThermoPhase object. 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...

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 MultiSpeciesThermospeciesThermo (int k=-1)
Return a changeable reference to the calculation manager for species reference-state thermodynamic properties. More...

virtual 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 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

Phaseoperator= (const Phase &)=delete

XML_Nodexml () const
Returns a const reference to the XML_Node that describes the phase. More...

void setXMLdata (XML_Node &xmlPhase)
Stores the XML tree information for the current phase. More...

void saveState (vector_fp &state) const
Save the current internal state of the phase. More...

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...

void restoreState (size_t lenstate, const doublereal *state)
Restore the state of the phase from a previously saved state vector. More...

doublereal molecularWeight (size_t k) const
Molecular weight of species k. More...

void getMolecularWeights (vector_fp &weights) const
Copy the vector of molecular weights into vector weights. More...

void getMolecularWeights (doublereal *weights) const
Copy the vector of molecular weights into array weights. More...

const vector_fpmolecularWeights () const
Return a const reference to the internal vector of molecular weights. More...

virtual double size (size_t k) const

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...

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

int stateMFNumber () const
Return the State Mole Fraction Number. More...

std::string id () const
Return the string id for the phase. More...

void setID (const std::string &id)
Set the string id for the phase. More...

std::string name () const
Return the name of the phase. More...

void setName (const std::string &nm)
Sets the string name for the phase. More...

std::string elementName (size_t m) const
Name of the element with index m. More...

size_t elementIndex (const std::string &name) const
Return the index of element named 'name'. More...

const std::vector< std::string > & elementNames () const
Return a read-only reference to the vector of element names. More...

doublereal atomicWeight (size_t m) const
Atomic weight of element m. More...

doublereal entropyElement298 (size_t m) const
Entropy of the element in its standard state at 298 K and 1 bar. More...

int atomicNumber (size_t m) const
Atomic number of element m. More...

int elementType (size_t m) const
Return the element constraint type Possible types include: More...

int changeElementType (int m, int elem_type)
Change the element type of the mth constraint Reassigns an element type. More...

const vector_fpatomicWeights () const
Return a read-only reference to the vector of atomic weights. More...

size_t nElements () const
Number of elements. More...

void checkElementIndex (size_t m) const
Check that the specified element index is in range. More...

void checkElementArraySize (size_t mm) const
Check that an array size is at least nElements(). More...

doublereal nAtoms (size_t k, size_t m) const
Number of atoms of element m in species k. More...

void getAtoms (size_t k, double *atomArray) const
Get a vector containing the atomic composition of species k. More...

size_t speciesIndex (const std::string &name) const
Returns the index of a species named 'name' within the Phase object. More...

std::string speciesName (size_t k) const
Name of the species with index k. More...

std::string speciesSPName (int k) const
Returns the expanded species name of a species, including the phase name This is guaranteed to be unique within a Cantera problem. More...

const std::vector< std::string > & speciesNames () const
Return a const reference to the vector of species names. More...

size_t nSpecies () const
Returns the number of species in the phase. More...

void checkSpeciesIndex (size_t k) const
Check that the specified species index is in range. More...

void checkSpeciesArraySize (size_t kk) const
Check that an array size is at least nSpecies(). More...

void setMoleFractionsByName (const compositionMap &xMap)
Set the species mole fractions by name. More...

void setMoleFractionsByName (const std::string &x)
Set the mole fractions of a group of species by name. More...

void setMassFractionsByName (const compositionMap &yMap)
Set the species mass fractions by name. More...

void setMassFractionsByName (const std::string &x)
Set the species mass fractions by name. More...

void setState_TRX (doublereal t, doublereal dens, const doublereal *x)
Set the internally stored temperature (K), density, and mole fractions. More...

void setState_TRX (doublereal t, doublereal dens, const compositionMap &x)
Set the internally stored temperature (K), density, and mole fractions. More...

void setState_TRY (doublereal t, doublereal dens, const doublereal *y)
Set the internally stored temperature (K), density, and mass fractions. More...

void setState_TRY (doublereal t, doublereal dens, const compositionMap &y)
Set the internally stored temperature (K), density, and mass fractions. More...

void setState_TNX (doublereal t, doublereal n, const doublereal *x)
Set the internally stored temperature (K), molar density (kmol/m^3), and mole fractions. More...

void setState_TR (doublereal t, doublereal rho)
Set the internally stored temperature (K) and density (kg/m^3) More...

void setState_TX (doublereal t, doublereal *x)
Set the internally stored temperature (K) and mole fractions. More...

void setState_TY (doublereal t, doublereal *y)
Set the internally stored temperature (K) and mass fractions. More...

void setState_RX (doublereal rho, doublereal *x)
Set the density (kg/m^3) and mole fractions. More...

void setState_RY (doublereal rho, doublereal *y)
Set the density (kg/m^3) and mass fractions. More...

compositionMap getMoleFractionsByName (double threshold=0.0) const
Get the mole fractions by name. More...

doublereal moleFraction (size_t k) const
Return the mole fraction of a single species. More...

doublereal 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...

doublereal massFraction (size_t k) const
Return the mass fraction of a single species. More...

doublereal massFraction (const std::string &name) const
Return the mass fraction of a single species. More...

void getMoleFractions (doublereal *const x) const
Get the species mole fraction vector. More...

virtual void setMoleFractions (const doublereal *const x)
Set the mole fractions to the specified values. More...

virtual void setMoleFractions_NoNorm (const doublereal *const x)
Set the mole fractions to the specified values without normalizing. More...

void getMassFractions (doublereal *const y) const
Get the species mass fractions. More...

const doublereal * massFractions () const
Return a const pointer to the mass fraction array. More...

virtual void setMassFractions (const doublereal *const y)
Set the mass fractions to the specified values and normalize them. More...

virtual void setMassFractions_NoNorm (const doublereal *const y)
Set the mass fractions to the specified values without normalizing. More...

void getConcentrations (doublereal *const c) const
Get the species concentrations (kmol/m^3). More...

doublereal concentration (const size_t k) const
Concentration of species k. More...

virtual void setConcentrations (const doublereal *const conc)
Set the concentrations to the specified values within the phase. More...

virtual void setConcentrationsNoNorm (const double *const conc)
Set the concentrations without ignoring negative concentrations. More...

doublereal elementalMassFraction (const size_t m) const
Elemental mass fraction of element m. More...

doublereal elementalMoleFraction (const size_t m) const
Elemental mole fraction of element m. More...

const doublereal * moleFractdivMMW () const
Returns a const pointer to the start of the moleFraction/MW array. More...

doublereal temperature () const
Temperature (K). More...

virtual doublereal density () const
Density (kg/m^3). More...

doublereal molarDensity () const
Molar density (kmol/m^3). More...

doublereal molarVolume () const
Molar volume (m^3/kmol). More...

virtual void setDensity (const doublereal density_)
Set the internally stored density (kg/m^3) of the phase. More...

virtual void setMolarDensity (const doublereal molarDensity)
Set the internally stored molar density (kmol/m^3) of the phase. More...

virtual void setTemperature (const doublereal temp)
Set the internally stored temperature of the phase (K). More...

doublereal mean_X (const doublereal *const Q) const
Evaluate the mole-fraction-weighted mean of an array Q. More...

doublereal mean_X (const vector_fp &Q) const
Evaluate the mole-fraction-weighted mean of an array Q. More...

doublereal meanMolecularWeight () const
The mean molecular weight. Units: (kg/kmol) More...

doublereal sum_xlogx () const
Evaluate $$\sum_k X_k \log X_k$$. More...

size_t addElement (const std::string &symbol, doublereal weight=-12345.0, int atomicNumber=0, doublereal entropy298=ENTROPY298_UNKNOWN, int elem_type=CT_ELEM_TYPE_ABSPOS)

shared_ptr< Speciesspecies (const std::string &name) const
Return the Species object for the named species. More...

shared_ptr< Speciesspecies (size_t k) const
Return the Species object for species whose index is k. More...

void ignoreUndefinedElements ()
Set behavior when adding a species containing undefined elements to just skip the species. More...

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 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 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...

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...

vector_fp m_lambdaRRT
Vector of element potentials. More...

bool m_hasElementPotentials
Boolean indicating whether there is a valid set of saved element potentials for this phase. 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...

## 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...

## 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 (temperature, density, composition) that class Phase provides. 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 93 of file ThermoPhase.h.

## ◆ 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 27 of file ThermoPhase.cpp.

## ◆ type()

 virtual std::string type ( ) const
inlinevirtual

String indicating the thermodynamic model implemented.

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

Definition at line 108 of file ThermoPhase.h.

## ◆ refPressure()

 virtual doublereal refPressure ( ) const
inlinevirtual

Returns the reference pressure in Pa.

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

Reimplemented in LatticeSolidPhase.

Definition at line 116 of file ThermoPhase.h.

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

## ◆ minTemp()

 virtual doublereal minTemp ( size_t k = npos ) const
inlinevirtual

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, and PureFluidPhase.

Definition at line 131 of file ThermoPhase.h.

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

## ◆ 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 146 of file ThermoPhase.h.

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

## ◆ modifyOneHf298SS()

 virtual void modifyOneHf298SS ( const size_t k, const doublereal Hf298New )
inlinevirtual

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 161 of file ThermoPhase.h.

Referenced by Reactor::applySensitivity().

## ◆ 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 44 of file ThermoPhase.cpp.

Referenced by Reactor::resetSensitivity().

## ◆ maxTemp()

 virtual doublereal maxTemp ( size_t k = npos ) const
inlinevirtual

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, and PureFluidPhase.

Definition at line 184 of file ThermoPhase.h.

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

## ◆ 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 196 of file ThermoPhase.h.

References ThermoPhase::m_chargeNeutralityNecessary.

Referenced by Cantera::chargeNeutralityElement().

## ◆ enthalpy_mole()

 virtual doublereal enthalpy_mole ( ) const
inlinevirtual

Molar enthalpy. Units: J/kmol.

Definition at line 205 of file ThermoPhase.h.

## ◆ intEnergy_mole()

 virtual doublereal intEnergy_mole ( ) const
inlinevirtual

Molar internal energy. Units: J/kmol.

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

Definition at line 210 of file ThermoPhase.h.

Referenced by ThermoPhase::intEnergy_mass().

## ◆ entropy_mole()

 virtual doublereal entropy_mole ( ) const
inlinevirtual

Molar entropy. Units: J/kmol/K.

Definition at line 215 of file ThermoPhase.h.

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

## ◆ gibbs_mole()

 virtual doublereal gibbs_mole ( ) const
inlinevirtual

Molar Gibbs function. Units: J/kmol.

Definition at line 220 of file ThermoPhase.h.

Referenced by ThermoPhase::gibbs_mass().

## ◆ cp_mole()

 virtual doublereal cp_mole ( ) const
inlinevirtual

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

Definition at line 225 of file ThermoPhase.h.

Referenced by ThermoPhase::cp_mass().

## ◆ cv_mole()

 virtual doublereal cv_mole ( ) const
inlinevirtual

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

Definition at line 230 of file ThermoPhase.h.

Referenced by ThermoPhase::cv_mass().

## ◆ pressure()

 virtual doublereal pressure ( ) const
inlinevirtual

Return the thermodynamic pressure (Pa).

This method must be overloaded in derived classes. Since the mass density, temperature, and mass fractions are stored, this method should use these values to implement the mechanical equation of state $$P(T, \rho, Y_1, \dots, Y_K)$$.

Definition at line 245 of file ThermoPhase.h.

## ◆ isothermalCompressibility()

 virtual doublereal isothermalCompressibility ( ) const
inlinevirtual

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

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

Definition at line 260 of file ThermoPhase.h.

Referenced by HMWSoln::cv_mole().

## ◆ thermalExpansionCoeff()

 virtual doublereal thermalExpansionCoeff ( ) const
inlinevirtual

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, MetalSHEelectrons, FixedChemPotSSTP, StoichSubstance, WaterSSTP, MineralEQ3, and PureFluidPhase.

Definition at line 271 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 294 of file ThermoPhase.h.

References 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 302 of file ThermoPhase.h.

References ThermoPhase::m_phi.

## ◆ 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 55 of file ThermoPhase.cpp.

References Cantera::cAC_CONVENTION_MOLAR.

Referenced by vcs_MultiPhaseEquil::reportCSV().

## ◆ 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 60 of file ThermoPhase.cpp.

References ThermoPhase::m_ssConvention.

Referenced by Cantera::importPhase().

## ◆ getActivityConcentrations()

 virtual void getActivityConcentrations ( doublereal * c ) const
inlinevirtual

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.

Definition at line 370 of file ThermoPhase.h.

## ◆ standardConcentration()

 virtual doublereal standardConcentration ( size_t k = 0 ) const
inlinevirtual

Return the standard concentration for the kth species.

The standard concentration $$C^0_k$$ used to normalize the activity (i.e., 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 (e.g. 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.

Definition at line 391 of file ThermoPhase.h.

## ◆ 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)

Definition at line 65 of file ThermoPhase.cpp.

References ThermoPhase::standardConcentration().

## ◆ 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 HMWSoln, DebyeHuckel, MolalityVPSSTP, IdealMolalSoln, GibbsExcessVPSSTP, SingleSpeciesTP, and PureFluidPhase.

Definition at line 70 of file ThermoPhase.cpp.

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

## ◆ getActivityCoefficients()

 virtual void getActivityCoefficients ( doublereal * ac ) const
inlinevirtual

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.

Definition at line 420 of file ThermoPhase.h.

References Phase::m_kk.

## ◆ 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 RedlichKisterVPSSTP, MargulesVPSSTP, and MolarityIonicVPSSTP.

Definition at line 78 of file ThermoPhase.cpp.

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

## ◆ getChemPotentials_RT()

 virtual void getChemPotentials_RT ( doublereal * mu ) const
inlinevirtual

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.

Definition at line 448 of file ThermoPhase.h.

## ◆ getChemPotentials()

 virtual void getChemPotentials ( doublereal * mu ) const
inlinevirtual

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

Definition at line 461 of file ThermoPhase.h.

## ◆ 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,

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

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

Definition at line 86 of file ThermoPhase.cpp.

Referenced by InterfaceKinetics::getDeltaElectrochemPotentials().

## ◆ getPartialMolarEnthalpies()

 virtual void getPartialMolarEnthalpies ( doublereal * hbar ) const
inlinevirtual

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.

Definition at line 487 of file ThermoPhase.h.

## ◆ getPartialMolarEntropies()

 virtual void getPartialMolarEntropies ( doublereal * sbar ) const
inlinevirtual

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.

Definition at line 497 of file ThermoPhase.h.

## ◆ getPartialMolarIntEnergies()

 virtual void getPartialMolarIntEnergies ( doublereal * ubar ) const
inlinevirtual

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 IdealGasPhase, RedlichKwongMFTP, SingleSpeciesTP, IdealSolnGasVPSS, and PureFluidPhase.

Definition at line 507 of file ThermoPhase.h.

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

## ◆ getPartialMolarCp()

 virtual void getPartialMolarCp ( doublereal * cpbar ) const
inlinevirtual

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.

Definition at line 518 of file ThermoPhase.h.

## ◆ getPartialMolarVolumes()

 virtual void getPartialMolarVolumes ( doublereal * vbar ) const
inlinevirtual

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.

Definition at line 528 of file ThermoPhase.h.

## ◆ getStandardChemPotentials()

 virtual void getStandardChemPotentials ( doublereal * mu ) const
inlinevirtual

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.

Definition at line 546 of file ThermoPhase.h.

## ◆ getEnthalpy_RT()

 virtual void getEnthalpy_RT ( doublereal * hrt ) const
inlinevirtual

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.

Definition at line 556 of file ThermoPhase.h.

## ◆ getEntropy_R()

 virtual void getEntropy_R ( doublereal * sr ) const
inlinevirtual

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.

Definition at line 566 of file ThermoPhase.h.

## ◆ getGibbs_RT()

 virtual void getGibbs_RT ( doublereal * grt ) const
inlinevirtual

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.

Definition at line 576 of file ThermoPhase.h.

Referenced by SingleSpeciesTP::getPureGibbs().

## ◆ getPureGibbs()

 virtual void getPureGibbs ( doublereal * gpure ) const
inlinevirtual

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.

Definition at line 587 of file ThermoPhase.h.

## ◆ getIntEnergy_RT()

 virtual void getIntEnergy_RT ( doublereal * urt ) const
inlinevirtual

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.

Definition at line 597 of file ThermoPhase.h.

Referenced by SingleSpeciesTP::getPartialMolarIntEnergies().

## ◆ getCp_R()

 virtual void getCp_R ( doublereal * cpr ) const
inlinevirtual

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.

Definition at line 608 of file ThermoPhase.h.

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

## ◆ getStandardVolumes()

 virtual void getStandardVolumes ( doublereal * vol ) const
inlinevirtual

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.

Definition at line 620 of file ThermoPhase.h.

## ◆ getEnthalpy_RT_ref()

 virtual void getEnthalpy_RT_ref ( doublereal * hrt ) const
inlinevirtual

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.

Definition at line 635 of file ThermoPhase.h.

## ◆ getGibbs_RT_ref()

 virtual void getGibbs_RT_ref ( doublereal * grt ) const
inlinevirtual

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.

Definition at line 646 of file ThermoPhase.h.

## ◆ getGibbs_ref()

 virtual void getGibbs_ref ( doublereal * g ) const
inlinevirtual

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.

Definition at line 657 of file ThermoPhase.h.

## ◆ getEntropy_R_ref()

 virtual void getEntropy_R_ref ( doublereal * er ) const
inlinevirtual

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.

Definition at line 668 of file ThermoPhase.h.

## ◆ getIntEnergy_RT_ref()

 virtual void getIntEnergy_RT_ref ( doublereal * urt ) const
inlinevirtual

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, MetalSHEelectrons, FixedChemPotSSTP, StoichSubstance, and MineralEQ3.

Definition at line 679 of file ThermoPhase.h.

## ◆ getCp_R_ref()

 virtual void getCp_R_ref ( doublereal * cprt ) const
inlinevirtual

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

Definition at line 691 of file ThermoPhase.h.

## ◆ getStandardVolumes_ref()

 virtual void getStandardVolumes_ref ( doublereal * vol ) const
inlinevirtual

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 703 of file ThermoPhase.h.

## ◆ enthalpy_mass()

 doublereal enthalpy_mass ( ) const
inline

Specific enthalpy. Units: J/kg.

Definition at line 714 of file ThermoPhase.h.

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

## ◆ intEnergy_mass()

 doublereal intEnergy_mass ( ) const
inline

Specific internal energy. Units: J/kg.

Definition at line 719 of file ThermoPhase.h.

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

## ◆ entropy_mass()

 doublereal entropy_mass ( ) const
inline

Specific entropy. Units: J/kg/K.

Definition at line 724 of file ThermoPhase.h.

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

## ◆ gibbs_mass()

 doublereal gibbs_mass ( ) const
inline

Specific Gibbs function. Units: J/kg.

Definition at line 729 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 734 of file ThermoPhase.h.

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

## ◆ cv_mass()

 doublereal cv_mass ( ) const
inline

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

Definition at line 739 of file ThermoPhase.h.

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

Referenced by SingleSpeciesTP::setState_SV(), and SingleSpeciesTP::setState_UV().

## ◆ setPressure()

 virtual void setPressure ( doublereal p )
inlinevirtual

Set the internally stored pressure (Pa) at constant temperature and 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 density that will yield the desired input pressure. The temperature and composition are held constant during this process.

Parameters
 p input Pressure (Pa)

Definition at line 770 of file ThermoPhase.h.

## ◆ 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.

Reimplemented in MixtureFugacityTP.

Definition at line 95 of file ThermoPhase.cpp.

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

## ◆ 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 101 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 107 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 113 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 119 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 125 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 MixtureFugacityTP, and VPStandardStateTP.

Definition at line 131 of file ThermoPhase.cpp.

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

## ◆ 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 173 of file ThermoPhase.cpp.

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

## ◆ 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 179 of file ThermoPhase.cpp.

References Phase::setMassFractions(), and ThermoPhase::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 SingleSpeciesTP, and PureFluidPhase.

Definition at line 185 of file ThermoPhase.cpp.

References ThermoPhase::setState_HPorUV().

## ◆ 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 SingleSpeciesTP, and PureFluidPhase.

Definition at line 190 of file ThermoPhase.cpp.

References 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 SingleSpeciesTP, and PureFluidPhase.

Definition at line 394 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 SingleSpeciesTP, and PureFluidPhase.

Definition at line 399 of file ThermoPhase.cpp.

References ThermoPhase::setState_SPorSV().

## ◆ setState_ST()

 virtual void setState_ST ( double s, double t, double tol = 1e-9 )
inlinevirtual

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 946 of file ThermoPhase.h.

## ◆ setState_TV()

 virtual void setState_TV ( double t, double v, double tol = 1e-9 )
inlinevirtual

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 962 of file ThermoPhase.h.

## ◆ setState_PV()

 virtual void setState_PV ( double p, double v, double tol = 1e-9 )
inlinevirtual

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 978 of file ThermoPhase.h.

## ◆ setState_UP()

 virtual void setState_UP ( double u, double p, double tol = 1e-9 )
inlinevirtual

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 994 of file ThermoPhase.h.

## ◆ setState_VH()

 virtual void setState_VH ( double v, double h, double tol = 1e-9 )
inlinevirtual

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 1010 of file ThermoPhase.h.

## ◆ setState_TH()

 virtual void setState_TH ( double t, double h, double tol = 1e-9 )
inlinevirtual

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 1026 of file ThermoPhase.h.

## ◆ setState_SH()

 virtual void setState_SH ( double s, double h, double tol = 1e-9 )
inlinevirtual

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 1042 of file ThermoPhase.h.

## ◆ setState_RP()

 virtual void setState_RP ( doublereal rho, doublereal p )
inlinevirtual

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 1059 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 137 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 143 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 149 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 155 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 161 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 167 of file ThermoPhase.cpp.

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

## ◆ 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 203 of file ThermoPhase.cpp.

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 404 of file ThermoPhase.cpp.

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 195 of file ThermoPhase.cpp.

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

## ◆ critTemperature()

 virtual doublereal critTemperature ( ) const
inlinevirtual

Critical temperature (K).

Reimplemented in WaterSSTP, RedlichKwongMFTP, and PureFluidPhase.

Definition at line 1270 of file ThermoPhase.h.

## ◆ critPressure()

 virtual doublereal critPressure ( ) const
inlinevirtual

Critical pressure (Pa).

Reimplemented in WaterSSTP, RedlichKwongMFTP, and PureFluidPhase.

Definition at line 1275 of file ThermoPhase.h.

Referenced by MixtureFugacityTP::psatEst().

## ◆ critVolume()

 virtual doublereal critVolume ( ) const
inlinevirtual

Critical volume (m3/kmol).

Reimplemented in RedlichKwongMFTP.

Definition at line 1280 of file ThermoPhase.h.

## ◆ critCompressibility()

 virtual doublereal critCompressibility ( ) const
inlinevirtual

Critical compressibility (unitless).

Reimplemented in RedlichKwongMFTP.

Definition at line 1285 of file ThermoPhase.h.

## ◆ critDensity()

 virtual doublereal critDensity ( ) const
inlinevirtual

Critical density (kg/m3).

Reimplemented in WaterSSTP, RedlichKwongMFTP, and PureFluidPhase.

Definition at line 1290 of file ThermoPhase.h.

Referenced by MixtureFugacityTP::phaseState().

## ◆ satTemperature()

 virtual doublereal satTemperature ( doublereal p ) const
inlinevirtual

Return the saturation temperature given the pressure.

Parameters
 p Pressure (Pa)

Reimplemented in PureFluidPhase.

Definition at line 1307 of file ThermoPhase.h.

## ◆ satPressure()

 virtual doublereal satPressure ( doublereal t )
inlinevirtual

Return the saturation pressure given the temperature.

Parameters
 t Temperature (Kelvin)

Reimplemented in HMWSoln, MixtureFugacityTP, WaterSSTP, and PureFluidPhase.

Definition at line 1315 of file ThermoPhase.h.

Referenced by HighPressureGasTransport::viscosity().

## ◆ vaporFraction()

 virtual doublereal vaporFraction ( ) const
inlinevirtual

Return the fraction of vapor at the current conditions.

Definition at line 1320 of file ThermoPhase.h.

## ◆ setState_Tsat()

 virtual void setState_Tsat ( doublereal t, doublereal x )
inlinevirtual

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 1329 of file ThermoPhase.h.

## ◆ setState_Psat()

 virtual void setState_Psat ( doublereal p, doublereal x )
inlinevirtual

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 1338 of file ThermoPhase.h.

 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.

Definition at line 611 of file ThermoPhase.cpp.

## ◆ 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 625 of file ThermoPhase.cpp.

## ◆ 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.

Definition at line 641 of file ThermoPhase.cpp.

References ThermoPhase::m_speciesData.

Referenced by FixedChemPotSSTP::FixedChemPotSSTP().

## ◆ 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 at line 649 of file ThermoPhase.cpp.

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

Referenced by TransportFactory::setupLiquidTransport().

## ◆ speciesThermo()

 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 577 of file ThermoPhase.cpp.

References ThermoPhase::m_spthermo.

## ◆ initThermoFile()

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

Initialize a ThermoPhase object using a ctml file.

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

Parameters
 inputFile XML file containing the description of the phase id Optional parameter identifying the name of the phase. If blank, the first XML phase element encountered will be used.

Definition at line 582 of file ThermoPhase.cpp.

References Cantera::findXMLPhase(), Cantera::get_XML_File(), and Cantera::importPhase().

## ◆ 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.

Definition at line 595 of file ThermoPhase.cpp.

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

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

Definition at line 602 of file ThermoPhase.cpp.

## ◆ setParameters()

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

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

Reimplemented in LatticePhase, MetalSHEelectrons, FixedChemPotSSTP, StoichSubstance, SurfPhase, MineralEQ3, and ConstDensityThermo.

Definition at line 1444 of file ThermoPhase.h.

## ◆ getParameters()

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

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

Reimplemented in LatticePhase, MetalSHEelectrons, FixedChemPotSSTP, StoichSubstance, MineralEQ3, and ConstDensityThermo.

Definition at line 1454 of file ThermoPhase.h.

## ◆ setParametersFromXML()

 virtual void setParametersFromXML ( const XML_Node & eosdata )
inlinevirtual

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.

Definition at line 1468 of file ThermoPhase.h.

## ◆ 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.

Reimplemented in MolalityVPSSTP, MixtureFugacityTP, and SurfPhase.

Definition at line 658 of file ThermoPhase.cpp.

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 MixtureFugacityTP, and VPStandardStateTP.

Definition at line 683 of file ThermoPhase.cpp.

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

## ◆ getdlnActCoeffds()

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

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 PhaseCombo_Interaction, MargulesVPSSTP, RedlichKisterVPSSTP, MixedSolventElectrolyte, and IonsFromNeutralVPSSTP.

Definition at line 1500 of file ThermoPhase.h.

## ◆ getdlnActCoeffdlnX_diag()

 virtual void getdlnActCoeffdlnX_diag ( doublereal * dlnActCoeffdlnX_diag ) const
inlinevirtual

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 PhaseCombo_Interaction, MargulesVPSSTP, RedlichKisterVPSSTP, MixedSolventElectrolyte, and IonsFromNeutralVPSSTP.

Definition at line 1520 of file ThermoPhase.h.

Referenced by IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnX_diag().

## ◆ getdlnActCoeffdlnN_diag()

 virtual void getdlnActCoeffdlnN_diag ( doublereal * dlnActCoeffdlnN_diag ) const
inlinevirtual

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 (i.e. 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

Definition at line 1540 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

Definition at line 763 of file ThermoPhase.cpp.

References Phase::m_kk.

## ◆ 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, MolarityIonicVPSSTP, and PureFluidPhase.

Definition at line 827 of file ThermoPhase.cpp.

References Phase::name().

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 920 of file ThermoPhase.cpp.

## ◆ getCsvReportData()

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

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 952 of file ThermoPhase.cpp.

Referenced by ThermoPhase::reportCSV().

## ◆ 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 1607 of file ThermoPhase.h.

## ◆ m_speciesData

 std::vector 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.

Definition at line 1615 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 1618 of file ThermoPhase.h.

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

## ◆ m_lambdaRRT

 vector_fp m_lambdaRRT
protected

Vector of element potentials.

Length equal to number of elements.

Deprecated:
To be removed after Cantera 2.4.

Definition at line 1622 of file ThermoPhase.h.

Referenced by ThermoPhase::getElementPotentials(), and ThermoPhase::setElementPotentials().

## ◆ m_hasElementPotentials

 bool m_hasElementPotentials
protected

Boolean indicating whether there is a valid set of saved element potentials for this phase.

Deprecated:
To be removed after Cantera 2.4.

Definition at line 1627 of file ThermoPhase.h.

Referenced by ThermoPhase::getElementPotentials(), and ThermoPhase::setElementPotentials().

## ◆ 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 1637 of file ThermoPhase.h.

Referenced by ThermoPhase::chargeNeutralityNecessary().

## ◆ m_ssConvention

 int m_ssConvention
protected

Contains the standard state convention.

Definition at line 1640 of file ThermoPhase.h.

Referenced by ThermoPhase::standardStateConvention().

## ◆ m_tlast

 doublereal m_tlast
mutableprotected

last value of the temperature processed by reference state

Definition at line 1643 of file ThermoPhase.h.

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