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Cantera
2.2.1
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All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
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Cantera
2.2.1
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Base class for a phase with thermodynamic properties. More...
#include <ThermoPhase.h>
Public Member Functions | |
| ThermoPhase () | |
| Constructor. More... | |
| virtual | ~ThermoPhase () |
| Destructor. Deletes the species thermo manager. More... | |
| ThermoPhase (const ThermoPhase &right) | |
| Copy Constructor for the ThermoPhase object. More... | |
| ThermoPhase & | operator= (const ThermoPhase &right) |
| Assignment operator. More... | |
| virtual ThermoPhase * | duplMyselfAsThermoPhase () const |
| Duplication routine for objects which inherit from ThermoPhase. More... | |
| doublereal | _RT () const |
| Return the Gas Constant multiplied by the current temperature. More... | |
Information Methods | |
| virtual int | eosType () const |
| Equation of state type flag. 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 int 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 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... | |
| virtual doublereal | cv_vib (int, double) const |
Mechanical Properties | |
| virtual doublereal | pressure () const |
| Return the thermodynamic pressure (Pa). More... | |
| virtual void | setPressure (doublereal p) |
| Set the internally stored pressure (Pa) at constant temperature and composition. 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 | getUnitsStandardConc (double *uA, int k=0, int sizeUA=6) const |
| Returns the units of the standard and generalized concentrations. 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... | |
| virtual void | getdPartialMolarVolumes_dT (doublereal *d_vbar_dT) const |
| Return an array of derivatives of partial molar volumes wrt temperature for the species in the mixture. More... | |
| virtual void | getdPartialMolarVolumes_dP (doublereal *d_vbar_dP) const |
| Return an array of derivatives of partial molar volumes wrt pressure 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... | |
| virtual void | getdStandardVolumes_dT (doublereal *d_vol_dT) const |
| Get the derivative of the molar volumes of the species standard states wrt temperature at the current T and P of the solution. More... | |
| virtual void | getdStandardVolumes_dP (doublereal *d_vol_dP) const |
| Get the derivative molar volumes of the species standard states wrt pressure 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... | |
| virtual void | setReferenceComposition (const doublereal *const x) |
| Sets the reference composition. More... | |
| virtual void | getReferenceComposition (doublereal *const x) const |
| Gets the reference composition. More... | |
Specific Properties | |
| doublereal | enthalpy_mass () const |
| Specific enthalpy. More... | |
| doublereal | intEnergy_mass () const |
| Specific internal energy. More... | |
| doublereal | entropy_mass () const |
| Specific entropy. More... | |
| doublereal | gibbs_mass () const |
| Specific Gibbs function. More... | |
| doublereal | cp_mass () const |
| Specific heat at constant pressure. More... | |
| doublereal | cv_mass () const |
| Specific heat at constant volume. More... | |
Setting the State | |
These methods set all or part of the thermodynamic state. | |
| virtual void | setState_TPX (doublereal t, doublereal p, const doublereal *x) |
| Set the temperature (K), pressure (Pa), and mole fractions. More... | |
| virtual void | setState_TPX (doublereal t, doublereal p, const compositionMap &x) |
| Set the temperature (K), pressure (Pa), and mole fractions. More... | |
| virtual void | setState_TPX (doublereal t, doublereal p, const std::string &x) |
| Set the temperature (K), pressure (Pa), and mole fractions. More... | |
| virtual void | setState_TPY (doublereal t, doublereal p, const doublereal *y) |
| Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase. More... | |
| virtual void | setState_TPY (doublereal t, doublereal p, const compositionMap &y) |
| Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase. More... | |
| virtual void | setState_TPY (doublereal t, doublereal p, const std::string &y) |
| Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase. More... | |
| virtual void | setState_TP (doublereal t, doublereal p) |
| Set the temperature (K) and pressure (Pa) More... | |
| virtual void | setState_PX (doublereal p, doublereal *x) |
| Set the pressure (Pa) and mole fractions. More... | |
| virtual void | setState_PY (doublereal p, doublereal *y) |
| Set the internally stored pressure (Pa) and mass fractions. More... | |
| virtual void | setState_HP (doublereal h, doublereal p, doublereal tol=1.e-4) |
| Set the internally stored specific enthalpy (J/kg) and pressure (Pa) of the phase. More... | |
| virtual void | setState_UV (doublereal u, doublereal v, doublereal tol=1.e-4) |
| Set the specific internal energy (J/kg) and specific volume (m^3/kg). More... | |
| virtual void | setState_SP (doublereal s, doublereal p, doublereal tol=1.e-4) |
| Set the specific entropy (J/kg/K) and pressure (Pa). More... | |
| virtual void | setState_SV (doublereal s, doublereal v, doublereal tol=1.e-4) |
| Set the specific entropy (J/kg/K) and specific volume (m^3/kg). 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... | |
Critical State Properties. | |
These methods are only implemented by some subclasses, and may be moved out of ThermoPhase at a later date. | |
| 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. They may be moved out of ThermoPhase at a later date. | |
| 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) |
| Add a Species to this Phase. 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... | |
| void | setSpeciesThermo (SpeciesThermo *spthermo) |
| Install a species thermodynamic property manager. More... | |
| virtual SpeciesThermo & | speciesThermo (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 | installSlavePhases (Cantera::XML_Node *phaseNode) |
| Add in species from Slave phases. 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... | |
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... | |
| virtual | ~Phase () |
| Destructor. More... | |
| Phase (const Phase &right) | |
| Copy Constructor. More... | |
| Phase & | operator= (const Phase &right) |
| Assignment operator. More... | |
| XML_Node & | xml () const |
| Returns a const reference to the XML_Node that describes the phase. More... | |
| void | setXMLdata (XML_Node &xmlPhase) |
| Stores the XML tree information for the current phase. More... | |
| void | saveState (vector_fp &state) const |
| Save the current internal state of the phase Write to vector 'state' the current internal state. 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_fp & | molecularWeights () const |
| Return a const reference to the internal vector of molecular weights. More... | |
| doublereal | size (size_t k) const |
| This routine returns the size of species k. More... | |
| doublereal | charge (size_t k) const |
| Dimensionless electrical charge of a single molecule of species k The charge is normalized by the the magnitude of the electron charge. More... | |
| doublereal | chargeDensity () const |
| Charge density [C/m^3]. More... | |
| size_t | nDim () const |
| Returns the number of spatial dimensions (1, 2, or 3) More... | |
| void | setNDim (size_t ndim) |
| Set the number of spatial dimensions (1, 2, or 3). More... | |
| virtual bool | ready () const |
| Returns a bool indicating whether the object is ready for use. More... | |
| int | stateMFNumber () const |
| Return the State Mole Fraction Number. More... | |
| 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_fp & | atomicWeights () const |
| Return a read-only reference to the vector of atomic weights. More... | |
| size_t | nElements () const |
| Number of elements. More... | |
| void | checkElementIndex (size_t m) const |
| Check that the specified element index is in range Throws an exception if m is greater than nElements()-1. More... | |
| void | checkElementArraySize (size_t mm) const |
| Check that an array size is at least nElements() Throws an exception if mm is less than 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 Throws an exception if k is greater than nSpecies()-1. More... | |
| void | checkSpeciesArraySize (size_t kk) const |
| Check that an array size is at least nSpecies() Throws an exception if kk is less than 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... | |
| void | getMoleFractionsByName (compositionMap &x) const |
| Get the mole fractions by name. 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 There is no restriction on the sum of the mole fraction vector. 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... | |
| 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 Note the density of a phase is an independent variable. 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 | mean_Y (const doublereal *const Q) const |
| Evaluate the mass-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... | |
| doublereal | sum_xlogQ (doublereal *const Q) const |
| Evaluate \( \sum_k X_k \log Q_k \). More... | |
| size_t | addElement (const std::string &symbol, doublereal weight=-12345.0, int atomicNumber=0, doublereal entropy298=ENTROPY298_UNKNOWN, int elem_type=CT_ELEM_TYPE_ABSPOS) |
| Add an element. More... | |
| void | addElement (const XML_Node &e) |
| Add an element from an XML specification. More... | |
| void | addUniqueElement (const std::string &symbol, doublereal weight=-12345.0, int atomicNumber=0, doublereal entropy298=ENTROPY298_UNKNOWN, int elem_type=CT_ELEM_TYPE_ABSPOS) |
| Add an element, checking for uniqueness The uniqueness is checked by comparing the string symbol. More... | |
| void | addUniqueElement (const XML_Node &e) |
| Add an element, checking for uniqueness The uniqueness is checked by comparing the string symbol. More... | |
| void | addElementsFromXML (const XML_Node &phase) |
| Add all elements referenced in an XML_Node tree. More... | |
| void | freezeElements () |
| Prohibit addition of more elements, and prepare to add species. More... | |
| bool | elementsFrozen () |
| True if freezeElements has been called. More... | |
| size_t | addUniqueElementAfterFreeze (const std::string &symbol, doublereal weight, int atomicNumber, doublereal entropy298=ENTROPY298_UNKNOWN, int elem_type=CT_ELEM_TYPE_ABSPOS) |
| Add an element after elements have been frozen, checking for uniqueness The uniqueness is checked by comparing the string symbol. More... | |
| void | addSpecies (const std::string &name, const doublereal *comp, doublereal charge=0.0, doublereal size=1.0) |
| void | addUniqueSpecies (const std::string &name, const doublereal *comp, doublereal charge=0.0, doublereal size=1.0) |
| Add a species to the phase, checking for uniqueness of the name This routine checks for uniqueness of the string name. More... | |
| shared_ptr< Species > | species (const std::string &name) const |
| Return the Species object for the named species. More... | |
| shared_ptr< Species > | species (size_t k) const |
| Return the Species object for species whose index is k. More... | |
| void | ignoreUndefinedElements () |
| Set behavior when adding a species containing undefined elements to just skip the species. More... | |
| void | addUndefinedElements () |
| Set behavior when adding a species containing undefined elements to add those elements to the phase. More... | |
| void | throwUndefinedElements () |
| Set the behavior when adding a species containing undefined elements to throw an exception. More... | |
Protected Member Functions | |
| virtual void | 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... | |
Protected Attributes | |
| SpeciesThermo * | 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. 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... | |
| std::vector< doublereal > | xMol_Ref |
| Reference Mole Fraction Composition. 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_speciesSize |
| Vector of species sizes. 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=1.e-4, bool doUV=false) |
| Carry out work in HP and UV calculations. More... | |
| void | setState_SPorSV (doublereal s, doublereal p, doublereal tol=1.e-4, 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... | |
Additional Inherited Members | |
| Public Attributes inherited from Phase | |
| enum CT_RealNumber_Range_Behavior | realNumberRangeBehavior_ |
| Overflow behavior of real number calculations involving this thermo object. More... | |
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 97 of file ThermoPhase.h.
| 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 28 of file ThermoPhase.cpp.
Referenced by ThermoPhase::duplMyselfAsThermoPhase().
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Destructor. Deletes the species thermo manager.
Definition at line 38 of file ThermoPhase.cpp.
References ThermoPhase::m_speciesData, and ThermoPhase::m_spthermo.
| ThermoPhase | ( | const ThermoPhase & | right | ) |
Copy Constructor for the ThermoPhase object.
| right | ThermoPhase to be copied |
Definition at line 46 of file ThermoPhase.cpp.
| ThermoPhase & operator= | ( | const ThermoPhase & | right | ) |
Assignment operator.
| right | Reference to ThermoPhase object to be copied into the current one. |
Definition at line 60 of file ThermoPhase.cpp.
References ThermoPhase::m_chargeNeutralityNecessary, ThermoPhase::m_hasElementPotentials, Phase::m_kk, ThermoPhase::m_lambdaRRT, ThermoPhase::m_phi, ThermoPhase::m_speciesData, ThermoPhase::m_spthermo, ThermoPhase::m_ssConvention, and ThermoPhase::m_tlast.
Referenced by PureFluidPhase::operator=(), StoichSubstance::operator=(), VPStandardStateTP::operator=(), SingleSpeciesTP::operator=(), MixtureFugacityTP::operator=(), IdealSolidSolnPhase::operator=(), LatticeSolidPhase::operator=(), SurfPhase::operator=(), LatticePhase::operator=(), and IdealGasPhase::operator=().
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Duplication routine for objects which inherit from ThermoPhase.
This virtual routine can be used to duplicate ThermoPhase objects inherited from ThermoPhase even if the application only has a pointer to ThermoPhase to work with.
These routines are basically wrappers around the derived copy constructor.
Reimplemented in HMWSoln, DebyeHuckel, PhaseCombo_Interaction, IdealGasPhase, MargulesVPSSTP, MixedSolventElectrolyte, RedlichKisterVPSSTP, LatticePhase, MetalSHEelectrons, MolalityVPSSTP, FixedChemPotSSTP, StoichSubstanceSSTP, SurfPhase, WaterSSTP, IonsFromNeutralVPSSTP, IdealMolalSoln, MineralEQ3, GibbsExcessVPSSTP, LatticeSolidPhase, MolarityIonicVPSSTP, IdealSolidSolnPhase, PseudoBinaryVPSSTP, MixtureFugacityTP, RedlichKwongMFTP, SingleSpeciesTP, VPStandardStateTP, PureFluidPhase, StoichSubstance, IdealSolnGasVPSS, ConstDensityThermo, EdgePhase, SemiconductorPhase, MaskellSolidSolnPhase, and MetalPhase.
Definition at line 105 of file ThermoPhase.cpp.
References ThermoPhase::ThermoPhase().
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Equation of state type flag.
The base class returns zero. Subclasses should define this to return a unique non-zero value. Constants defined for this purpose are listed in mix_defs.h.
Reimplemented in HMWSoln, DebyeHuckel, PhaseCombo_Interaction, IdealGasPhase, LatticePhase, MetalSHEelectrons, FixedChemPotSSTP, IonsFromNeutralVPSSTP, StoichSubstanceSSTP, SurfPhase, WaterSSTP, MineralEQ3, LatticeSolidPhase, IdealSolidSolnPhase, RedlichKwongMFTP, SingleSpeciesTP, IdealSolnGasVPSS, StoichSubstance, PureFluidPhase, ConstDensityThermo, SemiconductorPhase, EdgePhase, and MetalPhase.
Definition at line 142 of file ThermoPhase.h.
Referenced by Kinetics::addPhase(), Kinetics::assignShallowPointers(), Cantera::getStick(), IdealMolalSoln::getUnitsStandardConc(), VPSSMgrFactory::newVPSSMgr(), RxnMolChange::RxnMolChange(), IdealGasReactor::setThermoMgr(), IdealGasConstPressureReactor::setThermoMgr(), and Cantera::vcs_Cantera_to_vprob().
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Returns the reference pressure in Pa.
This function is a wrapper that calls the species thermo refPressure function.
Reimplemented in LatticeSolidPhase.
Definition at line 150 of file ThermoPhase.h.
References ThermoPhase::m_spthermo, and SpeciesThermo::refPressure().
Referenced by MixtureFugacityTP::_updateReferenceStateThermo(), RedlichKwongMFTP::getChemPotentials(), RedlichKwongMFTP::getPartialMolarEntropies(), MixtureFugacityTP::getStandardVolumes_ref(), ChemEquil::initialize(), IdealSolidSolnPhase::initLengths(), StoichSubstance::initThermo(), StoichSubstanceSSTP::initThermo(), PureFluidPhase::initThermo(), LatticePhase::initThermo(), IdealGasPhase::initThermo(), and RedlichKwongMFTP::setToEquilState().
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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.
| k | index of the species. Default is -1, which will return the max of the min value over all species. |
Reimplemented in LatticeSolidPhase.
Definition at line 166 of file ThermoPhase.h.
References ThermoPhase::m_spthermo, and SpeciesThermo::minTemp().
Referenced by MultiPhase::addPhase(), ChemEquil::equilibrate(), ThermoPhase::setState_HPorUV(), ThermoPhase::setState_SPorSV(), TransportFactory::setupLiquidTransport(), and TransportFactory::setupSolidTransport().
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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.
| k | species index |
Definition at line 178 of file ThermoPhase.h.
References ThermoPhase::m_spthermo, and SpeciesThermo::reportOneHf298().
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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.
| k | Species k |
| Hf298New | Specify the new value of the Heat of Formation at 298K and 1 bar |
Reimplemented in LatticeSolidPhase, MixtureFugacityTP, and VPStandardStateTP.
Definition at line 190 of file ThermoPhase.h.
References ThermoPhase::m_spthermo, ThermoPhase::m_tlast, and SpeciesThermo::modifyOneHf298().
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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.
| k | index of the species. Default is -1, which will return the min of the max value over all species. |
Reimplemented in LatticeSolidPhase.
Definition at line 207 of file ThermoPhase.h.
References ThermoPhase::m_spthermo, and SpeciesThermo::maxTemp().
Referenced by MultiPhase::addPhase(), ChemEquil::equilibrate(), ThermoPhase::setState_HPorUV(), ThermoPhase::setState_SPorSV(), TransportFactory::setupLiquidTransport(), and TransportFactory::setupSolidTransport().
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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 218 of file ThermoPhase.h.
References ThermoPhase::m_chargeNeutralityNecessary.
Referenced by Cantera::chargeNeutralityElement().
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Molar enthalpy. Units: J/kmol.
Reimplemented in HMWSoln, DebyeHuckel, PhaseCombo_Interaction, IdealGasPhase, MargulesVPSSTP, MixedSolventElectrolyte, RedlichKisterVPSSTP, LatticePhase, SurfPhase, IonsFromNeutralVPSSTP, LatticeSolidPhase, IdealMolalSoln, IdealSolidSolnPhase, SingleSpeciesTP, RedlichKwongMFTP, MaskellSolidSolnPhase, StoichSubstance, IdealSolnGasVPSS, PureFluidPhase, ConstDensityThermo, and MetalPhase.
Definition at line 227 of file ThermoPhase.h.
Referenced by ThermoPhase::enthalpy_mass(), ThermoPhase::gibbs_mole(), ThermoPhase::intEnergy_mole(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), MolalityVPSSTP::report(), and ThermoPhase::report().
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Molar internal energy. Units: J/kmol.
Reimplemented in SurfPhase, LatticeSolidPhase, IdealMolalSoln, SingleSpeciesTP, StoichSubstance, PureFluidPhase, and MetalPhase.
Definition at line 232 of file ThermoPhase.h.
References ThermoPhase::enthalpy_mole(), Phase::molarVolume(), and ThermoPhase::pressure().
Referenced by ThermoPhase::intEnergy_mass(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), MolalityVPSSTP::report(), and ThermoPhase::report().
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Molar entropy. Units: J/kmol/K.
Reimplemented in HMWSoln, DebyeHuckel, PhaseCombo_Interaction, IdealGasPhase, MargulesVPSSTP, MixedSolventElectrolyte, RedlichKisterVPSSTP, LatticePhase, SurfPhase, LatticeSolidPhase, IonsFromNeutralVPSSTP, IdealMolalSoln, IdealSolidSolnPhase, SingleSpeciesTP, RedlichKwongMFTP, StoichSubstance, MaskellSolidSolnPhase, IdealSolnGasVPSS, PureFluidPhase, ConstDensityThermo, and MetalPhase.
Definition at line 237 of file ThermoPhase.h.
Referenced by ThermoPhase::entropy_mass(), ThermoPhase::gibbs_mole(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), MolalityVPSSTP::report(), and ThermoPhase::report().
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Molar Gibbs function. Units: J/kmol.
Reimplemented in HMWSoln, DebyeHuckel, LatticeSolidPhase, IonsFromNeutralVPSSTP, IdealMolalSoln, IdealSolidSolnPhase, SingleSpeciesTP, PureFluidPhase, and MetalPhase.
Definition at line 242 of file ThermoPhase.h.
References ThermoPhase::enthalpy_mole(), ThermoPhase::entropy_mole(), and Phase::temperature().
Referenced by MixtureFugacityTP::corr0(), StoichSubstance::getChemPotentials(), StoichSubstance::getChemPotentials_RT(), StoichSubstance::getGibbs_RT(), StoichSubstance::getPureGibbs(), StoichSubstance::getStandardChemPotentials(), ThermoPhase::gibbs_mass(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), MolalityVPSSTP::report(), and ThermoPhase::report().
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Molar heat capacity at constant pressure. Units: J/kmol/K.
Reimplemented in HMWSoln, DebyeHuckel, PhaseCombo_Interaction, IdealGasPhase, MargulesVPSSTP, LatticePhase, MixedSolventElectrolyte, RedlichKisterVPSSTP, LatticeSolidPhase, SurfPhase, IonsFromNeutralVPSSTP, IdealMolalSoln, IdealSolidSolnPhase, SingleSpeciesTP, RedlichKwongMFTP, StoichSubstance, IdealSolnGasVPSS, PureFluidPhase, MetalPhase, and ConstDensityThermo.
Definition at line 247 of file ThermoPhase.h.
Referenced by ThermoPhase::cp_mass(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), MolalityVPSSTP::report(), and ThermoPhase::report().
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Molar heat capacity at constant volume. Units: J/kmol/K.
Reimplemented in HMWSoln, DebyeHuckel, PhaseCombo_Interaction, IdealGasPhase, LatticePhase, MargulesVPSSTP, MixedSolventElectrolyte, RedlichKisterVPSSTP, LatticeSolidPhase, SurfPhase, IonsFromNeutralVPSSTP, IdealMolalSoln, IdealSolidSolnPhase, WaterSSTP, SingleSpeciesTP, RedlichKwongMFTP, StoichSubstance, IdealSolnGasVPSS, PureFluidPhase, MetalPhase, and ConstDensityThermo.
Definition at line 252 of file ThermoPhase.h.
Referenced by ThermoPhase::cv_mass(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), MolalityVPSSTP::report(), and ThermoPhase::report().
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Molar heat capacity at constant volume. Units: J/kmol/K.
Reimplemented in IdealGasPhase.
Definition at line 262 of file ThermoPhase.h.
Referenced by PecosTransport::updateCond_T().
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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 \( P(T, \rho, Y_1, \dots, Y_K) \).
Reimplemented in HMWSoln, DebyeHuckel, IdealGasPhase, SurfPhase, MixtureFugacityTP, LatticePhase, VPStandardStateTP, LatticeSolidPhase, MetalSHEelectrons, FixedChemPotSSTP, StoichSubstanceSSTP, IdealSolidSolnPhase, WaterSSTP, MineralEQ3, RedlichKwongMFTP, StoichSubstance, MaskellSolidSolnPhase, PureFluidPhase, MetalPhase, ConstDensityThermo, and SemiconductorPhase.
Definition at line 278 of file ThermoPhase.h.
Referenced by MultiPhase::addPhase(), ChemEquil::estimateElementPotentials(), ChemEquil::estimateEP_Brinkley(), Reactor::evalEqs(), HighPressureGasTransport::getBinaryDiffCoeffs(), AqueousTransport::getBinaryDiffCoeffs(), MultiTransport::getMassFluxes(), PecosTransport::getMixDiffCoeffsMass(), PecosTransport::getMixDiffCoeffsMole(), HighPressureGasTransport::getMultiDiffCoeffs(), Reactor::initialize(), ThermoPhase::intEnergy_mole(), ThermoPhase::report(), ChemEquil::setInitialMoles(), ReactorBase::setThermoMgr(), ImplicitSurfChem::solvePseudoSteadyStateProblem(), ReactorBase::syncState(), AqueousTransport::update_C(), SimpleTransport::update_C(), LiquidTransport::update_C(), GasKinetics::update_rates_T(), Reactor::updateState(), and HighPressureGasTransport::viscosity().
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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.
This base class function will print an error, if not overwritten.
| p | input Pressure (Pa) |
Reimplemented in HMWSoln, DebyeHuckel, IdealGasPhase, SurfPhase, IonsFromNeutralVPSSTP, LatticePhase, MixtureFugacityTP, LatticeSolidPhase, VPStandardStateTP, MetalSHEelectrons, FixedChemPotSSTP, IdealMolalSoln, StoichSubstanceSSTP, IdealSolidSolnPhase, WaterSSTP, MineralEQ3, GibbsExcessVPSSTP, StoichSubstance, MaskellSolidSolnPhase, PureFluidPhase, IdealSolnGasVPSS, ConstDensityThermo, MetalPhase, and SemiconductorPhase.
Definition at line 295 of file ThermoPhase.h.
Referenced by ChemEquil::calcEmoles(), ChemEquil::estimateEP_Brinkley(), ThermoPhase::setState_conditional_TP(), SingleSpeciesTP::setState_HP(), ThermoPhase::setState_HPorUV(), ThermoPhase::setState_PX(), ThermoPhase::setState_PY(), SingleSpeciesTP::setState_SP(), ThermoPhase::setState_SPorSV(), ThermoPhase::setState_TP(), and ThermoPhase::setStateFromXML().
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Returns the isothermal compressibility. Units: 1/Pa.
The isothermal compressibility is defined as
\[ \kappa_T = -\frac{1}{v}\left(\frac{\partial v}{\partial P}\right)_T \]
or
\[ \kappa_T = \frac{1}{\rho}\left(\frac{\partial \rho}{\partial P}\right)_T \]
Reimplemented in IdealGasPhase, IdealMolalSoln, MetalSHEelectrons, FixedChemPotSSTP, StoichSubstanceSSTP, PureFluidPhase, WaterSSTP, MineralEQ3, and IdealSolnGasVPSS.
Definition at line 310 of file ThermoPhase.h.
Referenced by SingleSpeciesTP::cv_mole(), and HMWSoln::cv_mole().
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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, StoichSubstanceSSTP, PureFluidPhase, WaterSSTP, and MineralEQ3.
Definition at line 321 of file ThermoPhase.h.
Referenced by SingleSpeciesTP::cv_mole(), and HMWSoln::cv_mole().
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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.
| v | Input value of the electric potential in Volts |
Definition at line 344 of file ThermoPhase.h.
References ThermoPhase::m_phi.
Referenced by InterfaceKinetics::setElectricPotential().
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Returns the electric potential of this phase (V).
Units are Volts (which are Joules/coulomb)
Definition at line 352 of file ThermoPhase.h.
References ThermoPhase::m_phi.
Referenced by InterfaceKinetics::_update_rates_phi(), PseudoBinaryVPSSTP::getElectrochemPotentials(), MolarityIonicVPSSTP::getElectrochemPotentials(), RedlichKisterVPSSTP::getElectrochemPotentials(), MixedSolventElectrolyte::getElectrochemPotentials(), MargulesVPSSTP::getElectrochemPotentials(), PhaseCombo_Interaction::getElectrochemPotentials(), MolalityVPSSTP::getElectrochemPotentials(), ThermoPhase::getElectrochemPotentials(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), Cantera::vcs_Cantera_to_vprob(), and Cantera::vcs_Cantera_update_vprob().
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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:
Reimplemented in MolalityVPSSTP.
Definition at line 110 of file ThermoPhase.cpp.
References Cantera::cAC_CONVENTION_MOLAR.
Referenced by vcs_MultiPhaseEquil::reportCSV(), LiquidTransport::stefan_maxwell_solve(), and Cantera::vcs_Cantera_to_vprob().
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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:
Reimplemented in LatticeSolidPhase, MixtureFugacityTP, and VPStandardStateTP.
Definition at line 115 of file ThermoPhase.cpp.
References ThermoPhase::m_ssConvention.
Referenced by Cantera::importPhase().
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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.
| c | Output array of generalized concentrations. The units depend upon the implementation of the reaction rate expressions within the phase. |
Reimplemented in HMWSoln, DebyeHuckel, IdealGasPhase, LatticePhase, LatticeSolidPhase, MolalityVPSSTP, IdealSolidSolnPhase, IdealMolalSoln, SurfPhase, MetalSHEelectrons, FixedChemPotSSTP, StoichSubstanceSSTP, RedlichKwongMFTP, MineralEQ3, GibbsExcessVPSSTP, PureFluidPhase, IdealSolnGasVPSS, StoichSubstance, MetalPhase, ConstDensityThermo, and MaskellSolidSolnPhase.
Definition at line 425 of file ThermoPhase.h.
Referenced by AqueousKinetics::_update_rates_C(), InterfaceKinetics::_update_rates_C(), ThermoPhase::getActivities(), and GasKinetics::update_rates_C().
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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.
| k | Optional parameter indicating the species. The default is to assume this refers to species 0. |
Reimplemented in HMWSoln, DebyeHuckel, IdealGasPhase, LatticeSolidPhase, LatticePhase, MolalityVPSSTP, IdealSolidSolnPhase, IdealMolalSoln, SurfPhase, MetalSHEelectrons, FixedChemPotSSTP, StoichSubstanceSSTP, RedlichKwongMFTP, MineralEQ3, GibbsExcessVPSSTP, PureFluidPhase, IdealSolnGasVPSS, StoichSubstance, ConstDensityThermo, PseudoBinaryVPSSTP, MetalPhase, and MaskellSolidSolnPhase.
Definition at line 447 of file ThermoPhase.h.
Referenced by InterfaceKinetics::buildSurfaceArrhenius(), ThermoPhase::getActivities(), Cantera::getStick(), ThermoPhase::logStandardConc(), and InterfaceKinetics::updateExchangeCurrentQuantities().
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Natural logarithm of the standard concentration of the kth species.
| k | index of the species (defaults to zero) |
Reimplemented in LatticeSolidPhase, LatticePhase, IdealSolidSolnPhase, SurfPhase, MetalSHEelectrons, FixedChemPotSSTP, StoichSubstanceSSTP, MineralEQ3, GibbsExcessVPSSTP, StoichSubstance, MetalPhase, and MaskellSolidSolnPhase.
Definition at line 120 of file ThermoPhase.cpp.
References ThermoPhase::standardConcentration().
Referenced by AqueousKinetics::getEquilibriumConstants(), AqueousKinetics::updateKc(), and InterfaceKinetics::updateMu0().
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Returns the units of the standard and generalized concentrations.
Note they have the same units, as their ratio is defined to be equal to the activity of the kth species in the solution, which is unitless.
This routine is used in print out applications where the units are needed. Usually, MKS units are assumed throughout the program and in the XML input files.
The base ThermoPhase class assigns the default quantities of (kmol/m3) for all species. Inherited classes are responsible for overriding the default values if necessary.
On return uA contains the powers of the units (MKS assumed) of the standard concentrations and generalized concentrations for the kth species.
| uA | Output vector containing the units uA[0] = kmol units - default = 1 uA[1] = m units - default = -nDim(), the number of spatial dimensions in the Phase class. uA[2] = kg units - default = 0; uA[3] = Pa(pressure) units - default = 0; uA[4] = Temperature units - default = 0; uA[5] = time units - default = 0 |
| k | species index. Defaults to 0. |
| sizeUA | output int containing the size of the vector. Currently, this is equal to 6. |
Reimplemented in HMWSoln, DebyeHuckel, MolalityVPSSTP, IdealSolidSolnPhase, IdealMolalSoln, MetalSHEelectrons, FixedChemPotSSTP, StoichSubstanceSSTP, RedlichKwongMFTP, MineralEQ3, GibbsExcessVPSSTP, IdealSolnGasVPSS, and StoichSubstance.
Definition at line 587 of file ThermoPhase.cpp.
References Phase::nDim(), and Cantera::warn_deprecated().
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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.
| a | Output vector of activities. Length: m_kk. |
Reimplemented in HMWSoln, DebyeHuckel, MolalityVPSSTP, IdealMolalSoln, GibbsExcessVPSSTP, PureFluidPhase, and SingleSpeciesTP.
Definition at line 125 of file ThermoPhase.cpp.
References ThermoPhase::getActivityConcentrations(), Phase::nSpecies(), and ThermoPhase::standardConcentration().
Referenced by ThermoPhase::getCsvReportData(), and vcs_MultiPhaseEquil::reportCSV().
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Get the array of non-dimensional molar-based activity coefficients at the current solution temperature, pressure, and solution concentration.
| ac | Output vector of activity coefficients. Length: m_kk. |
Reimplemented in IdealGasPhase, LatticePhase, MolalityVPSSTP, IdealSolidSolnPhase, PhaseCombo_Interaction, LatticeSolidPhase, MixedSolventElectrolyte, RedlichKwongMFTP, GibbsExcessVPSSTP, IonsFromNeutralVPSSTP, IdealSolnGasVPSS, SingleSpeciesTP, MaskellSolidSolnPhase, and ConstDensityThermo.
Definition at line 512 of file ThermoPhase.h.
References Phase::m_kk.
Referenced by ChemEquil::calcEmoles(), ChemEquil::estimateEP_Brinkley(), ThermoPhase::getCsvReportData(), ThermoPhase::getLnActivityCoefficients(), vcs_MultiPhaseEquil::reportCSV(), and LiquidTransport::stefan_maxwell_solve().
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Get the array of non-dimensional molar-based ln activity coefficients at the current solution temperature, pressure, and solution concentration.
| lnac | Output vector of ln activity coefficients. Length: m_kk. |
Reimplemented in MargulesVPSSTP, RedlichKisterVPSSTP, and MolarityIonicVPSSTP.
Definition at line 133 of file ThermoPhase.cpp.
References ThermoPhase::getActivityCoefficients(), and Phase::m_kk.
Referenced by IonsFromNeutralVPSSTP::getChemPotentials(), and IonsFromNeutralVPSSTP::s_update_lnActCoeff().
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Get the array of non-dimensional species chemical potentials These are partial molar Gibbs free energies.
\( \mu_k / \hat R T \). Units: unitless
| mu | Output vector of dimensionless chemical potentials. Length: m_kk. |
Reimplemented in IdealSolidSolnPhase, RedlichKwongMFTP, IdealSolnGasVPSS, SingleSpeciesTP, StoichSubstance, MaskellSolidSolnPhase, MixtureFugacityTP, and VPStandardStateTP.
Definition at line 540 of file ThermoPhase.h.
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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.
| mu | Output vector of species chemical potentials. Length: m_kk. Units: J/kmol |
Reimplemented in HMWSoln, DebyeHuckel, IdealGasPhase, LatticePhase, IdealSolidSolnPhase, PhaseCombo_Interaction, IdealMolalSoln, LatticeSolidPhase, MargulesVPSSTP, MixedSolventElectrolyte, RedlichKisterVPSSTP, RedlichKwongMFTP, IonsFromNeutralVPSSTP, SurfPhase, IdealSolnGasVPSS, SingleSpeciesTP, StoichSubstance, MaskellSolidSolnPhase, MolarityIonicVPSSTP, ConstDensityThermo, PureFluidPhase, SemiconductorPhase, and MetalPhase.
Definition at line 554 of file ThermoPhase.h.
Referenced by ChemEquil::estimateElementPotentials(), IonsFromNeutralVPSSTP::getChemPotentials(), VPStandardStateTP::getChemPotentials_RT(), MixtureFugacityTP::getChemPotentials_RT(), MolalityVPSSTP::getCsvReportData(), ThermoPhase::getCsvReportData(), BulkKinetics::getDeltaGibbs(), PseudoBinaryVPSSTP::getElectrochemPotentials(), MolalityVPSSTP::getElectrochemPotentials(), ThermoPhase::getElectrochemPotentials(), PseudoBinaryVPSSTP::report(), MolalityVPSSTP::report(), ThermoPhase::report(), vcs_MultiPhaseEquil::reportCSV(), Cantera::vcs_Cantera_to_vprob(), and Cantera::vcs_Cantera_update_vprob().
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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,
\[ \zeta_{k}(T,P) = \mu_{k}(T,P) + F z_k \phi_p \]
| mu | Output vector of species electrochemical potentials. Length: m_kk. Units: J/kmol |
Definition at line 573 of file ThermoPhase.h.
References Phase::charge(), ThermoPhase::electricPotential(), ThermoPhase::getChemPotentials(), and Phase::m_kk.
Referenced by InterfaceKinetics::getDeltaElectrochemPotentials().
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Returns an array of partial molar enthalpies for the species in the mixture.
Units (J/kmol)
| hbar | Output vector of species partial molar enthalpies. Length: m_kk. units are J/kmol. |
Reimplemented in HMWSoln, DebyeHuckel, IdealGasPhase, LatticePhase, IdealSolidSolnPhase, PhaseCombo_Interaction, IdealMolalSoln, LatticeSolidPhase, MargulesVPSSTP, MixedSolventElectrolyte, RedlichKisterVPSSTP, RedlichKwongMFTP, IonsFromNeutralVPSSTP, SurfPhase, SingleSpeciesTP, IdealSolnGasVPSS, StoichSubstance, MaskellSolidSolnPhase, MolarityIonicVPSSTP, and PureFluidPhase.
Definition at line 587 of file ThermoPhase.h.
Referenced by MolalityVPSSTP::getCsvReportData(), ThermoPhase::getCsvReportData(), BulkKinetics::getDeltaEnthalpy(), and InterfaceKinetics::getDeltaEnthalpy().
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Returns an array of partial molar entropies of the species in the solution.
Units: J/kmol/K.
| sbar | Output vector of species partial molar entropies. Length = m_kk. units are J/kmol/K. |
Reimplemented in HMWSoln, DebyeHuckel, IdealGasPhase, LatticePhase, IdealSolidSolnPhase, IdealMolalSoln, PhaseCombo_Interaction, LatticeSolidPhase, MargulesVPSSTP, MixedSolventElectrolyte, RedlichKisterVPSSTP, RedlichKwongMFTP, IonsFromNeutralVPSSTP, SurfPhase, SingleSpeciesTP, IdealSolnGasVPSS, StoichSubstance, MaskellSolidSolnPhase, MolarityIonicVPSSTP, and PureFluidPhase.
Definition at line 597 of file ThermoPhase.h.
Referenced by MolalityVPSSTP::getCsvReportData(), ThermoPhase::getCsvReportData(), BulkKinetics::getDeltaEntropy(), and InterfaceKinetics::getDeltaEntropy().
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Return an array of partial molar internal energies for the species in the mixture.
Units: J/kmol.
| ubar | Output vector of species partial molar internal energies. Length = m_kk. units are J/kmol. |
Reimplemented in IdealGasPhase, RedlichKwongMFTP, IdealSolnGasVPSS, SingleSpeciesTP, StoichSubstance, and PureFluidPhase.
Definition at line 607 of file ThermoPhase.h.
Referenced by MolalityVPSSTP::getCsvReportData(), and ThermoPhase::getCsvReportData().
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Return an array of partial molar heat capacities for the species in the mixture.
Units: J/kmol/K
| cpbar | Output vector of species partial molar heat capacities at constant pressure. Length = m_kk. units are J/kmol/K. |
Reimplemented in HMWSoln, DebyeHuckel, IdealGasPhase, LatticePhase, IdealSolidSolnPhase, IdealMolalSoln, PhaseCombo_Interaction, LatticeSolidPhase, MargulesVPSSTP, MixedSolventElectrolyte, RedlichKisterVPSSTP, RedlichKwongMFTP, SurfPhase, SingleSpeciesTP, IdealSolnGasVPSS, StoichSubstance, MaskellSolidSolnPhase, MolarityIonicVPSSTP, and PureFluidPhase.
Definition at line 618 of file ThermoPhase.h.
Referenced by IonsFromNeutralVPSSTP::cp_mole(), IonsFromNeutralVPSSTP::cv_mole(), MolalityVPSSTP::getCsvReportData(), and ThermoPhase::getCsvReportData().
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Return an array of partial molar volumes for the species in the mixture.
Units: m^3/kmol.
| vbar | Output vector of species partial molar volumes. Length = m_kk. units are m^3/kmol. |
Reimplemented in HMWSoln, DebyeHuckel, IdealGasPhase, LatticePhase, IdealSolidSolnPhase, PhaseCombo_Interaction, IdealMolalSoln, LatticeSolidPhase, MargulesVPSSTP, MixedSolventElectrolyte, RedlichKisterVPSSTP, FixedChemPotSSTP, GibbsExcessVPSSTP, RedlichKwongMFTP, SurfPhase, SingleSpeciesTP, IdealSolnGasVPSS, StoichSubstance, MolarityIonicVPSSTP, MaskellSolidSolnPhase, and PureFluidPhase.
Definition at line 628 of file ThermoPhase.h.
Referenced by MolalityVPSSTP::getCsvReportData(), ThermoPhase::getCsvReportData(), and vcs_MultiPhaseEquil::reportCSV().
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Return an array of derivatives of partial molar volumes wrt temperature for the species in the mixture.
Units: m^3/kmol.
The derivative is at constant pressure
| d_vbar_dT | Output vector of derivatives of species partial molar volumes wrt T. Length = m_kk. units are m^3/kmol/K. |
Definition at line 640 of file ThermoPhase.h.
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Return an array of derivatives of partial molar volumes wrt pressure for the species in the mixture.
Units: m^3/kmol.
The derivative is at constant temperature
| d_vbar_dP | Output vector of derivatives of species partial molar volumes wrt P. Length = m_kk. units are m^3/kmol/Pa. |
Definition at line 652 of file ThermoPhase.h.
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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
| mu | Output vector of chemical potentials. Length: m_kk. |
Reimplemented in IdealGasPhase, LatticePhase, IdealSolidSolnPhase, LatticeSolidPhase, MetalSHEelectrons, FixedChemPotSSTP, StoichSubstanceSSTP, SurfPhase, PureFluidPhase, MineralEQ3, MaskellSolidSolnPhase, WaterSSTP, MixtureFugacityTP, StoichSubstance, VPStandardStateTP, ConstDensityThermo, and MetalPhase.
Definition at line 670 of file ThermoPhase.h.
Referenced by SingleSpeciesTP::getChemPotentials(), IonsFromNeutralVPSSTP::getChemPotentials(), SingleSpeciesTP::getChemPotentials_RT(), BulkKinetics::getDeltaSSGibbs(), InterfaceKinetics::getDeltaSSGibbs(), AqueousKinetics::getEquilibriumConstants(), GasKinetics::getEquilibriumConstants(), vcs_MultiPhaseEquil::reportCSV(), InterfaceKinetics::updateExchangeCurrentQuantities(), AqueousKinetics::updateKc(), GasKinetics::updateKc(), and InterfaceKinetics::updateMu0().
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Get the nondimensional Enthalpy functions for the species at their standard states at the current T and P of the solution.
| hrt | Output vector of nondimensional standard state enthalpies. Length: m_kk. |
Reimplemented in IdealGasPhase, LatticePhase, IdealSolidSolnPhase, SurfPhase, FixedChemPotSSTP, MetalSHEelectrons, StoichSubstanceSSTP, MineralEQ3, PureFluidPhase, StoichSubstance, WaterSSTP, MixtureFugacityTP, VPStandardStateTP, ConstDensityThermo, and MetalPhase.
Definition at line 680 of file ThermoPhase.h.
Referenced by PDSS_IonsFromNeutral::enthalpy_RT(), BulkKinetics::getDeltaSSEnthalpy(), InterfaceKinetics::getDeltaSSEnthalpy(), and SingleSpeciesTP::getPartialMolarEnthalpies().
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Get the array of nondimensional Entropy functions for the standard state species at the current T and P of the solution.
| sr | Output vector of nondimensional standard state entropies. Length: m_kk. |
Reimplemented in IdealGasPhase, LatticePhase, IdealSolidSolnPhase, SurfPhase, FixedChemPotSSTP, MetalSHEelectrons, StoichSubstanceSSTP, MineralEQ3, PureFluidPhase, StoichSubstance, WaterSSTP, MixtureFugacityTP, ConstDensityThermo, VPStandardStateTP, and MetalPhase.
Definition at line 690 of file ThermoPhase.h.
Referenced by PDSS_IonsFromNeutral::entropy_R(), BulkKinetics::getDeltaSSEntropy(), InterfaceKinetics::getDeltaSSEntropy(), and SingleSpeciesTP::getPartialMolarEntropies().
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Get the nondimensional Gibbs functions for the species in their standard states at the current T and P of the solution.
| grt | Output vector of nondimensional standard state Gibbs free energies Length: m_kk. |
Reimplemented in IdealGasPhase, LatticePhase, IdealSolidSolnPhase, SurfPhase, FixedChemPotSSTP, MetalSHEelectrons, StoichSubstanceSSTP, MineralEQ3, PureFluidPhase, StoichSubstance, MixtureFugacityTP, WaterSSTP, ConstDensityThermo, and VPStandardStateTP.
Definition at line 700 of file ThermoPhase.h.
Referenced by ChemEquil::estimateEP_Brinkley(), SingleSpeciesTP::getPureGibbs(), and PDSS_IonsFromNeutral::gibbs_RT().
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Get the Gibbs functions for the standard state of the species at the current T and P of the solution.
Units are Joules/kmol
| gpure | Output vector of standard state Gibbs free energies Length: m_kk. |
Reimplemented in IdealGasPhase, IdealSolidSolnPhase, LatticePhase, SurfPhase, SingleSpeciesTP, StoichSubstance, MixtureFugacityTP, MaskellSolidSolnPhase, VPStandardStateTP, and ConstDensityThermo.
Definition at line 711 of file ThermoPhase.h.
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Returns the vector of nondimensional Internal Energies of the standard state species at the current T and P of the solution.
| urt | output vector of nondimensional standard state internal energies of the species. Length: m_kk. |
Reimplemented in IdealGasPhase, IdealSolidSolnPhase, FixedChemPotSSTP, MetalSHEelectrons, StoichSubstanceSSTP, MineralEQ3, MixtureFugacityTP, WaterSSTP, and VPStandardStateTP.
Definition at line 721 of file ThermoPhase.h.
Referenced by SingleSpeciesTP::getPartialMolarIntEnergies().
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Get the nondimensional Heat Capacities at constant pressure for the species standard states at the current T and P of the solution.
| cpr | Output vector of nondimensional standard state heat capacities Length: m_kk. |
Reimplemented in IdealGasPhase, LatticePhase, IdealSolidSolnPhase, SurfPhase, FixedChemPotSSTP, MetalSHEelectrons, StoichSubstanceSSTP, MineralEQ3, StoichSubstance, MixtureFugacityTP, WaterSSTP, VPStandardStateTP, and ConstDensityThermo.
Definition at line 732 of file ThermoPhase.h.
Referenced by SingleSpeciesTP::cp_mole(), PDSS_IonsFromNeutral::cp_R(), and SingleSpeciesTP::getPartialMolarCp().
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Get the molar volumes of the species standard states at the current T and P of the solution.
units = m^3 / kmol
| vol | Output vector containing the standard state volumes. Length: m_kk. |
Reimplemented in IdealGasPhase, LatticePhase, IdealSolidSolnPhase, SurfPhase, FixedChemPotSSTP, SingleSpeciesTP, StoichSubstance, MixtureFugacityTP, and VPStandardStateTP.
Definition at line 744 of file ThermoPhase.h.
Referenced by PDSS_IonsFromNeutral::molarVolume().
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Get the derivative of the molar volumes of the species standard states wrt temperature at the current T and P of the solution.
The derivative is at constant pressure units = m^3 / kmol / K
| d_vol_dT | Output vector containing derivatives of standard state volumes wrt T Length: m_kk. |
Definition at line 757 of file ThermoPhase.h.
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Get the derivative molar volumes of the species standard states wrt pressure at the current T and P of the solution.
The derivative is at constant temperature. units = m^3 / kmol / Pa
| d_vol_dP | Output vector containing the derivative of standard state volumes wrt P. Length: m_kk. |
Definition at line 770 of file ThermoPhase.h.
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Returns the vector of nondimensional enthalpies of the reference state at the current temperature of the solution and the reference pressure for the species.
This base function will throw a CanteraException unless it is overwritten in a derived class.
| hrt | Output vector containing the nondimensional reference state enthalpies Length: m_kk. |
Reimplemented in IdealGasPhase, IdealSolidSolnPhase, SurfPhase, MixtureFugacityTP, FixedChemPotSSTP, VPStandardStateTP, SingleSpeciesTP, StoichSubstance, PureFluidPhase, and WaterSSTP.
Definition at line 789 of file ThermoPhase.h.
Referenced by PDSS_IonsFromNeutral::enthalpy_RT_ref().
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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.
| grt | Output vector containing the nondimensional reference state Gibbs Free energies. Length: m_kk. |
Reimplemented in IdealGasPhase, LatticePhase, IdealSolidSolnPhase, LatticeSolidPhase, SurfPhase, MixtureFugacityTP, FixedChemPotSSTP, VPStandardStateTP, SingleSpeciesTP, StoichSubstance, PureFluidPhase, and WaterSSTP.
Definition at line 800 of file ThermoPhase.h.
Referenced by PDSS_IonsFromNeutral::gibbs_RT_ref().
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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.
units = J/kmol
| g | Output vector containing the reference state Gibbs Free energies. Length: m_kk. Units: J/kmol. |
Reimplemented in IdealGasPhase, LatticePhase, IdealSolidSolnPhase, LatticeSolidPhase, MixtureFugacityTP, FixedChemPotSSTP, VPStandardStateTP, SingleSpeciesTP, StoichSubstance, PureFluidPhase, and WaterSSTP.
Definition at line 813 of file ThermoPhase.h.
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Returns the vector of nondimensional entropies of the reference state at the current temperature of the solution and the reference pressure for each species.
| er | Output vector containing the nondimensional reference state entropies. Length: m_kk. |
Reimplemented in IdealGasPhase, IdealSolidSolnPhase, MixtureFugacityTP, SurfPhase, FixedChemPotSSTP, VPStandardStateTP, SingleSpeciesTP, StoichSubstance, PureFluidPhase, and WaterSSTP.
Definition at line 824 of file ThermoPhase.h.
Referenced by PDSS_IonsFromNeutral::entropy_R_ref().
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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.
| urt | Output vector of nondimensional reference state internal energies of the species. Length: m_kk |
Reimplemented in IdealGasPhase, IdealSolidSolnPhase, FixedChemPotSSTP, MetalSHEelectrons, StoichSubstanceSSTP, and MineralEQ3.
Definition at line 836 of file ThermoPhase.h.
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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.
| cprt | Output vector of nondimensional reference state heat capacities at constant pressure for the species. Length: m_kk |
Reimplemented in IdealGasPhase, IdealSolidSolnPhase, MixtureFugacityTP, FixedChemPotSSTP, SurfPhase, VPStandardStateTP, SingleSpeciesTP, StoichSubstance, and WaterSSTP.
Definition at line 849 of file ThermoPhase.h.
Referenced by PDSS_IonsFromNeutral::cp_R_ref(), HighPressureGasTransport::thermalConductivity(), and MultiTransport::updateThermal_T().
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Get the molar volumes of the species reference states at the current T and P_ref of the solution.
units = m^3 / kmol
| vol | Output vector containing the standard state volumes. Length: m_kk. |
Reimplemented in IdealGasPhase, MixtureFugacityTP, VPStandardStateTP, and WaterSSTP.
Definition at line 861 of file ThermoPhase.h.
Referenced by PDSS_IonsFromNeutral::molarVolume_ref().
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Sets the reference composition.
| x | Mole fraction vector to set the reference composition to. If this is zero, then the reference mole fraction is set to the current mole fraction vector. |
Definition at line 658 of file ThermoPhase.cpp.
References Phase::getMoleFractions(), Phase::m_kk, and ThermoPhase::xMol_Ref.
Referenced by ThermoPhase::initThermoXML().
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Gets the reference composition.
The reference mole fraction is a safe mole fraction.
| x | Mole fraction vector containing the reference composition. |
Definition at line 673 of file ThermoPhase.cpp.
References ThermoPhase::xMol_Ref.
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Specific enthalpy.
Units: J/kg.
Definition at line 892 of file ThermoPhase.h.
References ThermoPhase::enthalpy_mole(), and Phase::meanMolecularWeight().
Referenced by Reactor::initialize(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), SingleSpeciesTP::setState_HP(), ThermoPhase::setState_HPorUV(), ReactorBase::setThermoMgr(), ReactorBase::syncState(), and Reactor::updateState().
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Specific internal energy.
Units: J/kg.
Definition at line 899 of file ThermoPhase.h.
References ThermoPhase::intEnergy_mole(), and Phase::meanMolecularWeight().
Referenced by Reactor::getInitialConditions(), Reactor::initialize(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), ThermoPhase::setState_HPorUV(), SingleSpeciesTP::setState_UV(), ReactorBase::setThermoMgr(), ReactorBase::syncState(), and Reactor::updateState().
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Specific entropy.
Units: J/kg/K.
Definition at line 906 of file ThermoPhase.h.
References ThermoPhase::entropy_mole(), and Phase::meanMolecularWeight().
Referenced by PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), SingleSpeciesTP::setState_SP(), ThermoPhase::setState_SPorSV(), and SingleSpeciesTP::setState_SV().
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Specific Gibbs function.
Units: J/kg.
Definition at line 913 of file ThermoPhase.h.
References ThermoPhase::gibbs_mole(), and Phase::meanMolecularWeight().
Referenced by PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), and ThermoPhase::report().
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Specific heat at constant pressure.
Units: J/kg/K.
Definition at line 920 of file ThermoPhase.h.
References ThermoPhase::cp_mole(), and Phase::meanMolecularWeight().
Referenced by PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), SingleSpeciesTP::setState_HP(), ThermoPhase::setState_HPorUV(), SingleSpeciesTP::setState_SP(), ThermoPhase::setState_SPorSV(), and StFlow::updateThermo().
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Specific heat at constant volume.
Units: J/kg/K.
Definition at line 927 of file ThermoPhase.h.
References ThermoPhase::cv_mole(), and Phase::meanMolecularWeight().
Referenced by PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), ThermoPhase::setState_HPorUV(), ThermoPhase::setState_SPorSV(), SingleSpeciesTP::setState_SV(), SingleSpeciesTP::setState_UV(), and Reactor::updateState().
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Return the Gas Constant multiplied by the current temperature.
The units are Joules kmol-1
Definition at line 936 of file ThermoPhase.h.
References Cantera::GasConstant, and Phase::temperature().
Referenced by MixtureFugacityTP::corr0(), RedlichKwongMFTP::enthalpy_mole(), VPStandardStateTP::getChemPotentials_RT(), MixtureFugacityTP::getChemPotentials_RT(), IdealSolnGasVPSS::getChemPotentials_RT(), RedlichKwongMFTP::getChemPotentials_RT(), PureFluidPhase::getEnthalpy_RT(), FixedChemPotSSTP::getEnthalpy_RT(), FixedChemPotSSTP::getEnthalpy_RT_ref(), WaterSSTP::getGibbs_ref(), MixtureFugacityTP::getGibbs_ref(), IdealGasPhase::getGibbs_ref(), PureFluidPhase::getGibbs_RT(), FixedChemPotSSTP::getGibbs_RT(), IdealSolidSolnPhase::getGibbs_RT(), LatticePhase::getGibbs_RT(), FixedChemPotSSTP::getGibbs_RT_ref(), IdealMolalSoln::getPartialMolarEnthalpies(), ConstDensityThermo::getPureGibbs(), MixtureFugacityTP::getPureGibbs(), IdealSolidSolnPhase::getPureGibbs(), IdealGasPhase::getPureGibbs(), VPStandardStateTP::getStandardChemPotentials(), MixtureFugacityTP::getStandardChemPotentials(), LatticePhase::getStandardChemPotentials(), IdealGasPhase::getStandardChemPotentials(), MixtureFugacityTP::getStandardVolumes(), MixtureFugacityTP::getStandardVolumes_ref(), IdealGasPhase::getStandardVolumes_ref(), and MixtureFugacityTP::z().
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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.
| t | Temperature (K) |
| p | Pressure (Pa) |
| x | Vector of mole fractions. Length is equal to m_kk. |
Reimplemented in MixtureFugacityTP.
Definition at line 141 of file ThermoPhase.cpp.
References Phase::setMoleFractions(), and ThermoPhase::setState_TP().
Referenced by MultiTransport::getMassFluxes(), DustyGasTransport::getMolarFluxes(), MultiPhase::setMoles(), and MultiPhase::setPhaseMoleFractions().
|
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.
| 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 147 of file ThermoPhase.cpp.
References Phase::setMoleFractionsByName(), and ThermoPhase::setState_TP().
|
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.
| 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 153 of file ThermoPhase.cpp.
References Phase::setMoleFractionsByName(), and ThermoPhase::setState_TP().
|
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.
| t | Temperature (K) |
| p | Pressure (Pa) |
| y | Vector of mass fractions. Length is equal to m_kk. |
Definition at line 159 of file ThermoPhase.cpp.
References Phase::setMassFractions(), and ThermoPhase::setState_TP().
|
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.
| 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 165 of file ThermoPhase.cpp.
References Phase::setMassFractionsByName(), and ThermoPhase::setState_TP().
|
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.
| 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 171 of file ThermoPhase.cpp.
References Phase::setMassFractionsByName(), and ThermoPhase::setState_TP().
|
virtual |
Set the temperature (K) and pressure (Pa)
Setting the pressure may involve the solution of a nonlinear equation.
| t | Temperature (K) |
| p | Pressure (Pa) |
Reimplemented in HMWSoln, DebyeHuckel, IonsFromNeutralVPSSTP, GibbsExcessVPSSTP, MixtureFugacityTP, IdealMolalSoln, and VPStandardStateTP.
Definition at line 177 of file ThermoPhase.cpp.
References ThermoPhase::setPressure(), and Phase::setTemperature().
Referenced by StoichSubstance::initThermo(), ImplicitSurfChem::setCommonState_TP(), SingleSpeciesTP::setState_HP(), SingleSpeciesTP::setState_SP(), IonsFromNeutralVPSSTP::setState_TP(), ThermoPhase::setState_TPX(), ThermoPhase::setState_TPY(), and FlowReactor::updateState().
|
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.
| p | Pressure (Pa) |
| x | Vector of mole fractions. Length is equal to m_kk. |
Definition at line 183 of file ThermoPhase.cpp.
References Phase::setMoleFractions(), and ThermoPhase::setPressure().
Referenced by IdealSolnGasVPSS::setToEquilState(), RedlichKwongMFTP::setToEquilState(), IdealSolidSolnPhase::setToEquilState(), and IdealGasPhase::setToEquilState().
|
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.
| p | Pressure (Pa) |
| y | Vector of mass fractions. Length is equal to m_kk. |
Definition at line 189 of file ThermoPhase.cpp.
References Phase::setMassFractions(), and ThermoPhase::setPressure().
|
virtual |
Set the internally stored specific enthalpy (J/kg) and pressure (Pa) of the phase.
| 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.Defaults to 1.0E-4 |
Reimplemented in SingleSpeciesTP, and PureFluidPhase.
Definition at line 195 of file ThermoPhase.cpp.
References ThermoPhase::setState_HPorUV().
Referenced by FlowReactor::updateState().
|
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.
| 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.Defaults to 1.0E-4 |
Reimplemented in SingleSpeciesTP, and PureFluidPhase.
Definition at line 201 of file ThermoPhase.cpp.
References ThermoPhase::setState_HPorUV().
|
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.
| s | specific entropy (J/kg/K) |
| p | specific pressure (Pa). |
| tol | Optional parameter setting the tolerance of the calculation. Defaults to 1.0E-4. Important for some applications where numerical Jacobians are being calculated. |
Reimplemented in SingleSpeciesTP, and PureFluidPhase.
Definition at line 403 of file ThermoPhase.cpp.
References ThermoPhase::setState_SPorSV().
|
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.
| s | specific entropy (J/kg/K) |
| v | specific volume (m^3/kg). |
| tol | Optional parameter setting the tolerance of the calculation. Defaults to 1.0E-4. Important for some applications where numerical Jacobians are being calculated. |
Reimplemented in SingleSpeciesTP, and PureFluidPhase.
Definition at line 409 of file ThermoPhase.cpp.
References ThermoPhase::setState_SPorSV().
|
private |
Carry out work in HP and UV calculations.
| 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. Defaults to 1.0E-4. Important for some applications where numerical Jacobians are being calculated. |
| doUV | True if solving for UV, false for HP. |
Definition at line 214 of file ThermoPhase.cpp.
References Cantera::clip(), ThermoPhase::cp_mass(), ThermoPhase::cv_mass(), ThermoPhase::enthalpy_mass(), Cantera::fp2str(), ThermoPhase::intEnergy_mass(), ThermoPhase::maxTemp(), ThermoPhase::minTemp(), Phase::setDensity(), ThermoPhase::setPressure(), ThermoPhase::setState_conditional_TP(), and Phase::temperature().
Referenced by ThermoPhase::setState_HP(), and ThermoPhase::setState_UV().
|
private |
Carry out work in SP and SV calculations.
| s | Specific entropy (J/kg) |
| p | Pressure (Pa) or specific volume (m^3/kg) |
| tol | Optional parameter setting the tolerance of the calculation. Defaults to 1.0E-4. Important for some applications where numerical Jacobians are being calculated. |
| doSV | True if solving for SV, false for SP. |
Definition at line 415 of file ThermoPhase.cpp.
References Cantera::clip(), ThermoPhase::cp_mass(), ThermoPhase::cv_mass(), ThermoPhase::entropy_mass(), Cantera::fp2str(), ThermoPhase::maxTemp(), ThermoPhase::minTemp(), Phase::setDensity(), ThermoPhase::setPressure(), ThermoPhase::setState_conditional_TP(), and Phase::temperature().
Referenced by ThermoPhase::setState_SP(), and ThermoPhase::setState_SV().
|
private |
Helper function used by setState_HPorUV and setState_SPorSV.
Sets the temperature and (if set_p is true) the pressure.
Definition at line 206 of file ThermoPhase.cpp.
References ThermoPhase::setPressure(), and Phase::setTemperature().
Referenced by ThermoPhase::setState_HPorUV(), and ThermoPhase::setState_SPorSV().
|
inlinevirtual |
Critical temperature (K).
Reimplemented in PureFluidPhase, RedlichKwongMFTP, and WaterSSTP.
Definition at line 1227 of file ThermoPhase.h.
Referenced by MixtureFugacityTP::calculatePsat(), MixtureFugacityTP::densityCalc(), MixtureFugacityTP::phaseState(), and MixtureFugacityTP::psatEst().
|
inlinevirtual |
Critical pressure (Pa).
Reimplemented in PureFluidPhase, RedlichKwongMFTP, and WaterSSTP.
Definition at line 1232 of file ThermoPhase.h.
Referenced by MixtureFugacityTP::calculatePsat(), and MixtureFugacityTP::psatEst().
|
inlinevirtual |
Critical volume (m3/kmol).
Reimplemented in RedlichKwongMFTP.
Definition at line 1237 of file ThermoPhase.h.
|
inlinevirtual |
Critical compressibility (unitless).
Reimplemented in RedlichKwongMFTP.
Definition at line 1242 of file ThermoPhase.h.
|
inlinevirtual |
Critical density (kg/m3).
Reimplemented in PureFluidPhase, RedlichKwongMFTP, and WaterSSTP.
Definition at line 1247 of file ThermoPhase.h.
Referenced by MixtureFugacityTP::densityCalc(), and MixtureFugacityTP::phaseState().
|
inlinevirtual |
Return the saturation temperature given the pressure.
| p | Pressure (Pa) |
Reimplemented in PureFluidPhase.
Definition at line 1265 of file ThermoPhase.h.
|
inlinevirtual |
Return the saturation pressure given the temperature.
| t | Temperature (Kelvin) |
Reimplemented in HMWSoln, MixtureFugacityTP, PureFluidPhase, and WaterSSTP.
Definition at line 1273 of file ThermoPhase.h.
Referenced by HighPressureGasTransport::viscosity().
|
inlinevirtual |
Return the fraction of vapor at the current conditions.
Reimplemented in PureFluidPhase, and WaterSSTP.
Definition at line 1278 of file ThermoPhase.h.
|
inlinevirtual |
Set the state to a saturated system at a particular temperature.
| t | Temperature (kelvin) |
| x | Fraction of vapor |
Reimplemented in PureFluidPhase.
Definition at line 1287 of file ThermoPhase.h.
|
inlinevirtual |
Set the state to a saturated system at a particular pressure.
| p | Pressure (Pa) |
| x | Fraction of vapor |
Reimplemented in PureFluidPhase.
Definition at line 1296 of file ThermoPhase.h.
|
virtual |
Returns true if the species was successfully added, or false if the species was ignored.
Reimplemented from Phase.
Reimplemented in VPStandardStateTP.
Definition at line 696 of file ThermoPhase.cpp.
References Phase::addSpecies(), SpeciesThermo::install_STIT(), Phase::m_kk, and ThermoPhase::m_spthermo.
Referenced by FixedChemPotSSTP::FixedChemPotSSTP(), Cantera::importPhase(), LatticeSolidPhase::installSlavePhases(), and Cantera::installSpecies().
| 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.
| k | Species index |
| data | Pointer to the XML_Node data containing information about the species in the phase. |
Definition at line 706 of file ThermoPhase.cpp.
References ThermoPhase::m_speciesData.
Referenced by FixedChemPotSSTP::FixedChemPotSSTP(), and Cantera::importPhase().
| 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 714 of file ThermoPhase.cpp.
References Phase::m_kk, and ThermoPhase::m_speciesData.
Referenced by DebyeHuckel::initThermoXML(), and TransportFactory::setupLiquidTransport().
| void setSpeciesThermo | ( | SpeciesThermo * | spthermo | ) |
Install a species thermodynamic property manager.
The species thermodynamic property manager computes properties of the pure species for use in constructing solution properties. It is meant for internal use, and some classes derived from ThermoPhase may not use any species thermodynamic property manager. This method is called by function importPhase().
| spthermo | input pointer to the species thermodynamic property manager. |
Definition at line 613 of file ThermoPhase.cpp.
References ThermoPhase::m_spthermo, and Cantera::warn_deprecated().
Referenced by Cantera::importPhase(), and VPSSMgrFactory::newVPSSMgr().
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virtual |
Return a changeable reference to the calculation manager for species reference-state thermodynamic properties.
| k | Species id. The default is -1, meaning return the default |
Definition at line 628 of file ThermoPhase.cpp.
References ThermoPhase::m_spthermo.
Referenced by PDSS_ConstVol::constructPDSSXML(), PDSS_SSVol::constructPDSSXML(), PDSS_ConstVol::initThermo(), PDSS_IdealGas::initThermo(), PDSS_IonsFromNeutral::initThermo(), PDSS_SSVol::initThermo(), VPSSMgrFactory::newVPSSMgr(), PDSS::PDSS(), and Cantera::vcs_Cantera_to_vprob().
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virtual |
Initialization of a ThermoPhase object using an ctml file.
This routine is a precursor to initThermoXML(XML_Node*) routine, which does most of the work. 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.
| inputFile | XML file containing the description of the phase |
| id | Optional parameter identifying the name of the phase. If none is given, the first XML phase element encountered will be used. |
Definition at line 637 of file ThermoPhase.cpp.
References Cantera::findXMLPhase(), Cantera::get_XML_File(), and Cantera::importPhase().
Referenced by DebyeHuckel::DebyeHuckel(), HMWSoln::HMWSoln(), IdealGasPhase::IdealGasPhase(), IdealMolalSoln::IdealMolalSoln(), IdealSolidSolnPhase::IdealSolidSolnPhase(), LatticePhase::LatticePhase(), MargulesVPSSTP::MargulesVPSSTP(), MixedSolventElectrolyte::MixedSolventElectrolyte(), MolarityIonicVPSSTP::MolarityIonicVPSSTP(), PhaseCombo_Interaction::PhaseCombo_Interaction(), RedlichKisterVPSSTP::RedlichKisterVPSSTP(), and WaterSSTP::WaterSSTP().
|
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().
| 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. |
Reimplemented in HMWSoln, DebyeHuckel, IdealSolidSolnPhase, LatticePhase, MolalityVPSSTP, MixtureFugacityTP, PhaseCombo_Interaction, IdealMolalSoln, IonsFromNeutralVPSSTP, electrodeElectron, MargulesVPSSTP, FixedChemPotSSTP, MixedSolventElectrolyte, RedlichKisterVPSSTP, VPStandardStateTP, RedlichKwongMFTP, MetalSHEelectrons, StoichSubstanceSSTP, WaterSSTP, MineralEQ3, IdealSolnGasVPSS, MaskellSolidSolnPhase, MolarityIonicVPSSTP, and PseudoBinaryVPSSTP.
Definition at line 650 of file ThermoPhase.cpp.
References XML_Node::child(), XML_Node::hasChild(), ThermoPhase::setReferenceComposition(), and ThermoPhase::setStateFromXML().
Referenced by Cantera::importPhase(), StoichSubstanceSSTP::initThermoXML(), MetalSHEelectrons::initThermoXML(), VPStandardStateTP::initThermoXML(), FixedChemPotSSTP::initThermoXML(), electrodeElectron::initThermoXML(), MixtureFugacityTP::initThermoXML(), LatticePhase::initThermoXML(), and IdealSolidSolnPhase::initThermoXML().
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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 ThermoPhase::initThermoXML(), which is called from importPhase(), just prior to returning from function importPhase().
Reimplemented in HMWSoln, DebyeHuckel, IdealGasPhase, LatticePhase, MolalityVPSSTP, PhaseCombo_Interaction, LatticeSolidPhase, MixtureFugacityTP, IdealMolalSoln, IonsFromNeutralVPSSTP, MargulesVPSSTP, MixedSolventElectrolyte, RedlichKisterVPSSTP, SingleSpeciesTP, VPStandardStateTP, GibbsExcessVPSSTP, PureFluidPhase, StoichSubstanceSSTP, RedlichKwongMFTP, SurfPhase, StoichSubstance, IdealSolnGasVPSS, MolarityIonicVPSSTP, ConstDensityThermo, and PseudoBinaryVPSSTP.
Definition at line 678 of file ThermoPhase.cpp.
References Phase::m_kk, ThermoPhase::m_spthermo, SpeciesThermo::ready(), and ThermoPhase::xMol_Ref.
Referenced by Cantera::importPhase(), ConstDensityThermo::initThermo(), StoichSubstance::initThermo(), SurfPhase::initThermo(), VPStandardStateTP::initThermo(), SingleSpeciesTP::initThermo(), MixtureFugacityTP::initThermo(), LatticeSolidPhase::initThermo(), LatticePhase::initThermo(), and IdealGasPhase::initThermo().
|
virtual |
Add in species from Slave phases.
This hook is used for cSS_CONVENTION_SLAVE phases
| phaseNode | XML Element for the phase |
Reimplemented in LatticeSolidPhase.
Definition at line 692 of file ThermoPhase.cpp.
Referenced by Cantera::importPhase().
|
inlinevirtual |
Set the equation of state parameters.
The number and meaning of these depends on the subclass.
| n | number of parameters |
| c | array of n coefficients |
Reimplemented in LatticePhase, electrodeElectron, FixedChemPotSSTP, MetalSHEelectrons, StoichSubstanceSSTP, MineralEQ3, SurfPhase, StoichSubstance, and ConstDensityThermo.
Definition at line 1445 of file ThermoPhase.h.
|
inlinevirtual |
Get the equation of state parameters in a vector.
The number and meaning of these depends on the subclass.
| n | number of parameters |
| c | array of n coefficients |
Reimplemented in LatticePhase, FixedChemPotSSTP, MetalSHEelectrons, StoichSubstanceSSTP, MineralEQ3, StoichSubstance, and ConstDensityThermo.
Definition at line 1456 of file ThermoPhase.h.
Referenced by Cantera::vcs_Cantera_to_vprob().
|
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.
| eosdata | An XML_Node object corresponding to the "thermo" entry for this phase in the input file. |
Reimplemented in LatticePhase, LatticeSolidPhase, FixedChemPotSSTP, electrodeElectron, MetalSHEelectrons, StoichSubstanceSSTP, PureFluidPhase, WaterSSTP, MineralEQ3, RedlichKwongMFTP, SurfPhase, StoichSubstance, ConstDensityThermo, IdealSolnGasVPSS, MetalPhase, EdgePhase, and SemiconductorPhase.
Definition at line 1470 of file ThermoPhase.h.
Referenced by Cantera::importPhase(), IdealSolnGasVPSS::setParametersFromXML(), and RedlichKwongMFTP::setParametersFromXML().
|
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.
| 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 723 of file ThermoPhase.cpp.
References Cantera::getChildValue(), Cantera::getFloat(), XML_Node::hasChild(), Phase::setDensity(), Phase::setMassFractionsByName(), Phase::setMoleFractionsByName(), ThermoPhase::setPressure(), and Phase::setTemperature().
Referenced by ThermoPhase::initThermoXML(), and MolalityVPSSTP::setStateFromXML().
|
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.
| 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, MixedSolventElectrolyte, RedlichKisterVPSSTP, and IonsFromNeutralVPSSTP.
Definition at line 1500 of file ThermoPhase.h.
Referenced by IonsFromNeutralVPSSTP::getdlnActCoeffds(), and LiquidTransport::update_Grad_lnAC().
|
inlinevirtual |
Get the array of ln mole fraction derivatives of the log activity coefficients - diagonal component only.
This function is a virtual method. 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
| dlnActCoeffdlnX_diag | Output vector of derivatives of the log Activity Coefficients wrt the mole fractions. length = m_kk |
Reimplemented in PhaseCombo_Interaction, MargulesVPSSTP, MixedSolventElectrolyte, RedlichKisterVPSSTP, and IonsFromNeutralVPSSTP.
Definition at line 1522 of file ThermoPhase.h.
Referenced by IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnX_diag().
|
inlinevirtual |
Get the array of log species mole number derivatives of the log activity coefficients.
This function is a virtual method. 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
| dlnActCoeffdlnN_diag | Output vector of derivatives of the log Activity Coefficients. length = m_kk |
Reimplemented in PhaseCombo_Interaction, MargulesVPSSTP, MixedSolventElectrolyte, RedlichKisterVPSSTP, IonsFromNeutralVPSSTP, MixtureFugacityTP, and VPStandardStateTP.
Definition at line 1543 of file ThermoPhase.h.
|
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 mth species with respect to the number of moles of the kth species.
\[ \frac{d \ln(\gamma_m) }{d \ln( n_k ) }\Bigg|_{n_i} \]
| ld | Number of rows in the matrix |
| dlnActCoeffdlnN | Output vector of derivatives of the log Activity Coefficients. length = m_kk * m_kk |
Reimplemented in MolalityVPSSTP, PhaseCombo_Interaction, MargulesVPSSTP, MixedSolventElectrolyte, RedlichKisterVPSSTP, IonsFromNeutralVPSSTP, and GibbsExcessVPSSTP.
Definition at line 817 of file ThermoPhase.cpp.
References Phase::m_kk.
|
virtual |
returns a summary of the state of the phase as a string
| 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, PureFluidPhase, MolarityIonicVPSSTP, and PseudoBinaryVPSSTP.
Definition at line 899 of file ThermoPhase.cpp.
References ThermoPhase::cp_mass(), ThermoPhase::cp_mole(), ThermoPhase::cv_mass(), ThermoPhase::cv_mole(), Phase::density(), ThermoPhase::electricPotential(), ThermoPhase::enthalpy_mass(), ThermoPhase::enthalpy_mole(), ThermoPhase::entropy_mass(), ThermoPhase::entropy_mole(), Cantera::GasConstant, ThermoPhase::getChemPotentials(), Phase::getMassFractions(), Phase::getMoleFractions(), ThermoPhase::gibbs_mass(), ThermoPhase::gibbs_mole(), ThermoPhase::intEnergy_mass(), ThermoPhase::intEnergy_mole(), Phase::m_kk, Phase::meanMolecularWeight(), Phase::name(), ThermoPhase::pressure(), CanteraError::save(), Cantera::SmallNumber, Phase::speciesName(), and Phase::temperature().
Referenced by Cantera::operator<<().
|
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.
| csvFile | ofstream file to print comma separated data for the phase |
Definition at line 1020 of file ThermoPhase.cpp.
References ThermoPhase::getCsvReportData(), Phase::getMoleFractions(), Phase::nSpecies(), Cantera::SmallNumber, and Phase::speciesName().
|
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 1054 of file ThermoPhase.cpp.
References ThermoPhase::getActivities(), ThermoPhase::getActivityCoefficients(), ThermoPhase::getChemPotentials(), Phase::getMassFractions(), Phase::getMoleFractions(), ThermoPhase::getPartialMolarCp(), ThermoPhase::getPartialMolarEnthalpies(), ThermoPhase::getPartialMolarEntropies(), ThermoPhase::getPartialMolarIntEnergies(), ThermoPhase::getPartialMolarVolumes(), and Phase::nSpecies().
Referenced by ThermoPhase::reportCSV().
|
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.
Referenced by MixtureFugacityTP::_updateReferenceStateThermo(), MaskellSolidSolnPhase::_updateThermo(), ConstDensityThermo::_updateThermo(), SingleSpeciesTP::_updateThermo(), SurfPhase::_updateThermo(), LatticePhase::_updateThermo(), IdealSolidSolnPhase::_updateThermo(), IdealGasPhase::_updateThermo(), ThermoPhase::addSpecies(), IdealGasPhase::cv_tr(), IdealGasPhase::cv_vib(), ConstDensityThermo::enthalpy_mole(), RedlichKwongMFTP::entropy_mole(), IdealGasPhase::entropy_mole(), ConstDensityThermo::getChemPotentials(), MixtureFugacityTP::getEntropy_R(), IdealGasPhase::getEntropy_R(), PureFluidPhase::getEntropy_R_ref(), MixtureFugacityTP::getGibbs_RT(), IdealGasPhase::getGibbs_RT(), PureFluidPhase::getGibbs_RT_ref(), IdealGasPhase::getPartialMolarEntropies(), MixtureFugacityTP::getPureGibbs(), IdealGasPhase::getPureGibbs(), MixtureFugacityTP::getStandardChemPotentials(), IdealGasPhase::getStandardChemPotentials(), ThermoPhase::Hf298SS(), StoichSubstance::initThermo(), PureFluidPhase::initThermo(), ThermoPhase::initThermo(), WaterSSTP::initThermoXML(), ThermoPhase::maxTemp(), ThermoPhase::minTemp(), ThermoPhase::modifyOneHf298SS(), VPStandardStateTP::modifyOneHf298SS(), MixtureFugacityTP::modifyOneHf298SS(), VPStandardStateTP::operator=(), ThermoPhase::operator=(), ThermoPhase::refPressure(), ThermoPhase::setSpeciesThermo(), ThermoPhase::speciesThermo(), and ThermoPhase::~ThermoPhase().
|
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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 1617 of file ThermoPhase.h.
Referenced by LatticeSolidPhase::installSlavePhases(), ThermoPhase::operator=(), ThermoPhase::saveSpeciesData(), ThermoPhase::speciesData(), and ThermoPhase::~ThermoPhase().
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Stored value of the electric potential for this phase.
Units are Volts
Definition at line 1623 of file ThermoPhase.h.
Referenced by ThermoPhase::electricPotential(), ThermoPhase::operator=(), and ThermoPhase::setElectricPotential().
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Vector of element potentials.
Length equal to number of elements.
Definition at line 1627 of file ThermoPhase.h.
Referenced by ThermoPhase::getElementPotentials(), ThermoPhase::operator=(), and ThermoPhase::setElementPotentials().
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Boolean indicating whether there is a valid set of saved element potentials for this phase.
Definition at line 1631 of file ThermoPhase.h.
Referenced by ThermoPhase::getElementPotentials(), ThermoPhase::operator=(), and ThermoPhase::setElementPotentials().
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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 1641 of file ThermoPhase.h.
Referenced by ThermoPhase::chargeNeutralityNecessary(), MolalityVPSSTP::MolalityVPSSTP(), and ThermoPhase::operator=().
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Contains the standard state convention.
Definition at line 1644 of file ThermoPhase.h.
Referenced by ThermoPhase::operator=(), and ThermoPhase::standardStateConvention().
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Reference Mole Fraction Composition.
Occasionally, the need arises to find a safe mole fraction vector to initialize the object to. This contains such a vector. The algorithm will pick up the mole fraction vector that is applied from the state XML file in the input file
Definition at line 1653 of file ThermoPhase.h.
Referenced by ThermoPhase::getReferenceComposition(), ThermoPhase::initThermo(), and ThermoPhase::setReferenceComposition().
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last value of the temperature processed by reference state
Definition at line 1656 of file ThermoPhase.h.
Referenced by ConstDensityThermo::_updateThermo(), SingleSpeciesTP::_updateThermo(), SurfPhase::_updateThermo(), LatticeSolidPhase::_updateThermo(), LatticePhase::_updateThermo(), IdealSolidSolnPhase::_updateThermo(), FixedChemPotSSTP::FixedChemPotSSTP(), ThermoPhase::modifyOneHf298SS(), LatticeSolidPhase::modifyOneHf298SS(), LatticeSolidPhase::operator=(), and ThermoPhase::operator=().
1.8.6