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Cantera
2.2.1
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Cantera
2.2.1
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#include <GibbsExcessVPSSTP.h>
Public Member Functions | |
| virtual void | initThermo () |
Constructors | |
| GibbsExcessVPSSTP () | |
| GibbsExcessVPSSTP (const GibbsExcessVPSSTP &b) | |
| Copy constructor. More... | |
| GibbsExcessVPSSTP & | operator= (const GibbsExcessVPSSTP &b) |
| Assignment operator. More... | |
| virtual ThermoPhase * | duplMyselfAsThermoPhase () const |
| Duplication routine for objects which inherit from ThermoPhase. More... | |
Activities, Standard States, and Activity Concentrations | |
The activity \(a_k\) of a species in solution is related to the chemical potential by \[ \mu_k = \mu_k^0(T) + \hat R T \log a_k. \] The quantity \(\mu_k^0(T,P)\) is the chemical potential at unit activity, which depends only on temperature and pressure. | |
| virtual void | getActivityConcentrations (doublereal *c) const |
| This method returns an array of generalized concentrations. More... | |
| virtual doublereal | standardConcentration (size_t k=0) const |
| The standard concentration \( C^0_k \) used to normalize the generalized concentration. More... | |
| virtual doublereal | logStandardConc (size_t k=0) const |
| Returns the 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 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. More... | |
| virtual void | getActivities (doublereal *ac) const |
| Get the array of non-dimensional activities (molality based for this class and classes that derive from it) 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 | getdlnActCoeffdT (doublereal *dlnActCoeffdT) const |
| Get the array of temperature 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 | getdlnActCoeffdlnX (doublereal *dlnActCoeffdlnX) const |
| Get the array of log concentration-like derivatives of the log activity coefficients. More... | |
Partial Molar Properties of the Solution | |
| void | getElectrochemPotentials (doublereal *mu) const |
| Get the species electrochemical potentials. More... | |
| virtual void | getPartialMolarVolumes (doublereal *vbar) const |
| Return an array of partial molar volumes for the species in the mixture. More... | |
| virtual const vector_fp & | getPartialMolarVolumesVector () const |
Setting the State | |
These methods set all or part of the thermodynamic state. | |
| virtual void | setState_TP (doublereal t, doublereal p) |
| Set the temperature (K) and pressure (Pa) More... | |
| virtual void | setMassFractions (const doublereal *const y) |
| Set the mass fractions to the specified values, and then normalize them so that they sum to 1.0. More... | |
| virtual void | setMassFractions_NoNorm (const doublereal *const y) |
| Set the mass fractions to the specified values without normalizing. More... | |
| virtual void | setMoleFractions (const doublereal *const x) |
| Set the mole fractions to the specified values, and then normalize them so that they sum to 1.0. More... | |
| virtual void | setMoleFractions_NoNorm (const doublereal *const x) |
| Set the mole fractions to the specified values without normalizing. More... | |
| virtual void | setConcentrations (const doublereal *const c) |
| Set the concentrations to the specified values within the phase. More... | |
 Public Member Functions inherited from VPStandardStateTP | |
| VPStandardStateTP () | |
| Constructor. More... | |
| VPStandardStateTP (const VPStandardStateTP &b) | |
| Copy Constructor. More... | |
| VPStandardStateTP & | operator= (const VPStandardStateTP &b) |
| Assignment operator. More... | |
| virtual | ~VPStandardStateTP () |
| Destructor. 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 | getdlnActCoeffdlnN_diag (doublereal *dlnActCoeffdlnN_diag) const |
| Get the array of log concentration-like derivatives of the log activity coefficients. More... | |
| void | getChemPotentials_RT (doublereal *mu) const |
| Get the array of non-dimensional species chemical potentials. More... | |
| virtual void | getStandardChemPotentials (doublereal *mu) const |
| Get the array of chemical potentials at unit activity. 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 Enthalpy 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 at their standard states of solution at the current T and P of the solution. More... | |
| void | getPureGibbs (doublereal *gpure) const |
| Get the standard state Gibbs functions for each species at the current T and P. More... | |
| virtual void | getIntEnergy_RT (doublereal *urt) const |
| Returns the vector of nondimensional internal Energies of the standard state at the current temperature and pressure of the solution for each species. More... | |
| virtual void | getCp_R (doublereal *cpr) const |
| Get the nondimensional Heat Capacities at constant pressure for the standard state of the species at the current T and P. More... | |
| virtual void | getStandardVolumes (doublereal *vol) const |
| Get the molar volumes of each species in their standard states at the current T and P of the solution. More... | |
| virtual const vector_fp & | getStandardVolumes () const |
| virtual void | setTemperature (const doublereal temp) |
| Set the temperature of the phase. More... | |
| doublereal | pressure () const |
| Returns the current pressure of the phase. More... | |
| virtual void | updateStandardStateThermo () const |
| Updates the standard state thermodynamic functions at the current T and P of the solution. More... | |
| virtual void | initThermoXML (XML_Node &phaseNode, const std::string &id) |
| Initialize a ThermoPhase object, potentially reading activity coefficient information from an XML database. More... | |
| virtual bool | addSpecies (shared_ptr< Species > spec) |
| Add a Species to this Phase. More... | |
| void | setVPSSMgr (VPSSMgr *vp_ptr) |
| set the VPSS Mgr More... | |
| VPSSMgr * | provideVPSSMgr () |
| Return a pointer to the VPSSMgr for this phase. More... | |
| void | createInstallPDSS (size_t k, const XML_Node &s, const XML_Node *phaseNode_ptr) |
| PDSS * | providePDSS (size_t k) |
| const PDSS * | providePDSS (size_t k) const |
| 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... | |
| void | modifyOneHf298SS (const size_t k, const doublereal Hf298New) |
| Modify the value of the 298 K Heat of Formation of the standard state of one species in the phase (J kmol-1) 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 |
| virtual void | getEntropy_R_ref (doublereal *er) const |
| virtual void | getCp_R_ref (doublereal *cprt) const |
| 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... | |
| Public Member Functions inherited from ThermoPhase | |
| 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... | |
| doublereal | _RT () const |
| Return the Gas Constant multiplied by the current temperature. More... | |
| 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 doublereal | maxTemp (size_t k=npos) const |
| Maximum temperature for which the thermodynamic data for the species are valid. More... | |
| bool | chargeNeutralityNecessary () const |
| Returns the chargeNeutralityNecessity boolean. More... | |
| virtual doublereal | 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 |
| virtual doublereal | isothermalCompressibility () const |
| Returns the isothermal compressibility. Units: 1/Pa. More... | |
| virtual doublereal | thermalExpansionCoeff () const |
| Return the volumetric thermal expansion coefficient. Units: 1/K. More... | |
| void | setElectricPotential (doublereal v) |
| Set the electric potential of this phase (V). More... | |
| doublereal | electricPotential () const |
| Returns the electric potential of this phase (V). More... | |
| virtual int | activityConvention () const |
| This method returns the convention used in specification of the activities, of which there are currently two, molar- and molality-based conventions. More... | |
| virtual 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... | |
| 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 | 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... | |
| 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... | |
| 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 | setReferenceComposition (const doublereal *const x) |
| Sets the reference composition. More... | |
| virtual void | getReferenceComposition (doublereal *const x) const |
| Gets the reference composition. More... | |
| 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... | |
| 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_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... | |
| void | equilibrate (const std::string &XY, const std::string &solver="auto", double rtol=1e-9, int max_steps=50000, int max_iter=100, int estimate_equil=0, int log_level=0) |
| Equilibrate a ThermoPhase object. More... | |
| virtual void | setToEquilState (const doublereal *lambda_RT) |
| This method is used by the ChemEquil equilibrium solver. More... | |
| void | setElementPotentials (const vector_fp &lambda) |
| Stores the element potentials in the ThermoPhase object. More... | |
| bool | getElementPotentials (doublereal *lambda) const |
| Returns the element potentials stored in the ThermoPhase object. More... | |
| virtual doublereal | critTemperature () const |
| Critical temperature (K). More... | |
| virtual doublereal | critPressure () const |
| Critical pressure (Pa). More... | |
| virtual doublereal | critVolume () const |
| Critical volume (m3/kmol). More... | |
| virtual doublereal | critCompressibility () const |
| Critical compressibility (unitless). More... | |
| virtual doublereal | critDensity () const |
| Critical density (kg/m3). More... | |
| virtual doublereal | satTemperature (doublereal p) const |
| Return the saturation temperature given the pressure. More... | |
| virtual doublereal | satPressure (doublereal t) |
| Return the saturation pressure given the temperature. More... | |
| virtual doublereal | vaporFraction () const |
| Return the fraction of vapor at the current conditions. More... | |
| virtual void | setState_Tsat (doublereal t, doublereal x) |
| Set the state to a saturated system at a particular temperature. More... | |
| virtual void | setState_Psat (doublereal p, doublereal x) |
| Set the state to a saturated system at a particular pressure. More... | |
| void | 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 | 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... | |
| 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_numderiv (const size_t ld, doublereal *const dlnActCoeffdlnN) |
| virtual std::string | report (bool show_thermo=true, doublereal threshold=-1e-14) const |
| returns a summary of the state of the phase as a string More... | |
| virtual void | reportCSV (std::ofstream &csvFile) const |
| returns a summary of the state of the phase to a comma separated file. More... | |
| Public Member Functions inherited from Phase | |
| Phase () | |
| Default constructor. More... | |
| 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... | |
| 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... | |
| 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... | |
| 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... | |
| 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 | |
| double | checkMFSum (const doublereal *const x) const |
| utility routine to check mole fraction sum More... | |
| Protected Member Functions inherited from VPStandardStateTP | |
| virtual void | _updateStandardStateThermo () const |
| Updates the standard state thermodynamic functions at the current T and P of the solution. More... | |
| const vector_fp & | Gibbs_RT_ref () const |
| Protected Member Functions inherited from ThermoPhase | |
| virtual void | getCsvReportData (std::vector< std::string > &names, std::vector< vector_fp > &data) const |
Fills names and data with the column names and species thermo properties to be included in the output of the reportCSV method. More... | |
| Protected Member Functions inherited from Phase | |
| void | setMolecularWeight (const int k, const double mw) |
| Set the molecular weight of a single species to a given value. More... | |
Protected Attributes | |
| std::vector< doublereal > | moleFractions_ |
| Storage for the current values of the mole fractions of the species. More... | |
| std::vector< doublereal > | lnActCoeff_Scaled_ |
| Storage for the current values of the activity coefficients of the species. More... | |
| std::vector< doublereal > | dlnActCoeffdT_Scaled_ |
| Storage for the current derivative values of the gradients with respect to temperature of the log of the activity coefficients of the species. More... | |
| std::vector< doublereal > | d2lnActCoeffdT2_Scaled_ |
| Storage for the current derivative values of the gradients with respect to temperature of the log of the activity coefficients of the species. More... | |
| std::vector< doublereal > | dlnActCoeffdlnN_diag_ |
| Storage for the current derivative values of the gradients with respect to logarithm of the mole fraction of the log of the activity coefficients of the species. More... | |
| std::vector< doublereal > | dlnActCoeffdlnX_diag_ |
| Storage for the current derivative values of the gradients with respect to logarithm of the mole fraction of the log of the activity coefficients of the species. More... | |
| Array2D | dlnActCoeffdlnN_ |
| Storage for the current derivative values of the gradients with respect to logarithm of the species mole number of the log of the activity coefficients of the species. More... | |
| std::vector< doublereal > | m_pp |
| Temporary storage space that is fair game. More... | |
| Protected Attributes inherited from VPStandardStateTP | |
| doublereal | m_Pcurrent |
| Current value of the pressure - state variable. More... | |
| doublereal | m_Tlast_ss |
| The last temperature at which the standard statethermodynamic properties were calculated at. More... | |
| doublereal | m_Plast_ss |
| The last pressure at which the Standard State thermodynamic properties were calculated at. More... | |
| doublereal | m_P0 |
| VPSSMgr * | m_VPSS_ptr |
| Pointer to the VPSS manager that calculates all of the standard state info efficiently. More... | |
| std::vector< PDSS * > | m_PDSS_storage |
| Storage for the PDSS objects for the species. More... | |
| Protected Attributes inherited from ThermoPhase | |
| 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 | initLengths () |
| Initialize lengths of local variables after all species have been identified. More... | |
Mechanical Properties | |
| virtual void | setPressure (doublereal p) |
| Set the internally stored pressure (Pa) at constant temperature and composition. More... | |
| void | calcDensity () |
| Calculate the density of the mixture using the partial molar volumes and mole fractions as input. 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... | |
GibbsExcessVPSSTP is a derived class of ThermoPhase that handles variable pressure standard state methods for calculating thermodynamic properties that are further based on expressing the Excess Gibbs free energy as a function of the mole fractions (or pseudo mole fractions) of constituents. This category is the workhorse for describing molten salts, solid-phase mixtures of semiconductors, and mixtures of miscible and semi-miscible compounds.
It includes
This class adds additional functions onto the ThermoPhase interface that handles the calculation of the excess Gibbs free energy. The ThermoPhase class includes a member function, ThermoPhase::activityConvention() that indicates which convention the activities are based on. The default is to assume activities are based on the molar convention. That default is used here.
All of the Excess Gibbs free energy formulations in this area employ symmetrical formulations.
Chemical potentials of species k, \( \mu_o \), has the following general format:
\[ \mu_k = \mu^o_k(T,P) + R T ln( \gamma_k X_k ) \]
where \( \gamma_k^{\triangle} \) is a molar based activity coefficient for species \(k\).
GibbsExcessVPSSTP contains an internal vector with the current mole fraction vector. That's one of its primary usages. In order to keep the mole fraction vector constant, all of the setState functions are redesigned at this layer.
As explained in a similar discussion in the ThermoPhase class, the actual units used in kinetics expressions must be specified in the ThermoPhase class for the corresponding species. These units vary with the field of study. Cantera uses the concept of activity concentrations to represent this. Activity concentrations are used directly in the expressions for kinetics. Standard concentrations are used as the multiplicative constant that takes the activity of a species and turns it into an activity concentration. Standard concentrations must not depend on the concentration of the species in the phase.
Here we set a standard for the specification of the standard concentrations for this class and all child classes underneath it. We specify here that the standard concentration is equal to 1 for all species. Therefore, the activities appear directly in kinetics expressions involving species in underlying GibbsExcessVPSSTP phases.
All setState functions that set the internal state of the ThermoPhase object are overloaded at this level, so that a current mole fraction vector is maintained within the object.
Definition at line 98 of file GibbsExcessVPSSTP.h.
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inline |
This doesn't do much more than initialize constants with default values for water at 25C. Water molecular weight comes from the default elements.xml file. It actually differs slightly from the IAPWS95 value of 18.015268. However, density conservation and therefore element conservation is the more important principle to follow.
Definition at line 111 of file GibbsExcessVPSSTP.h.
| GibbsExcessVPSSTP | ( | const GibbsExcessVPSSTP & | b | ) |
Copy constructor.
| b | class to be copied |
Definition at line 26 of file GibbsExcessVPSSTP.cpp.
| GibbsExcessVPSSTP & operator= | ( | const GibbsExcessVPSSTP & | b | ) |
Assignment operator.
| b | class to be copied. |
Definition at line 31 of file GibbsExcessVPSSTP.cpp.
References GibbsExcessVPSSTP::d2lnActCoeffdT2_Scaled_, GibbsExcessVPSSTP::dlnActCoeffdlnN_, GibbsExcessVPSSTP::dlnActCoeffdlnN_diag_, GibbsExcessVPSSTP::dlnActCoeffdlnX_diag_, GibbsExcessVPSSTP::dlnActCoeffdT_Scaled_, GibbsExcessVPSSTP::lnActCoeff_Scaled_, GibbsExcessVPSSTP::m_pp, and GibbsExcessVPSSTP::moleFractions_.
Referenced by PseudoBinaryVPSSTP::operator=(), MolarityIonicVPSSTP::operator=(), IonsFromNeutralVPSSTP::operator=(), RedlichKisterVPSSTP::operator=(), MargulesVPSSTP::operator=(), and PhaseCombo_Interaction::operator=().
|
virtual |
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.
Reimplemented from VPStandardStateTP.
Reimplemented in PhaseCombo_Interaction, MargulesVPSSTP, MixedSolventElectrolyte, RedlichKisterVPSSTP, IonsFromNeutralVPSSTP, MolarityIonicVPSSTP, and PseudoBinaryVPSSTP.
Definition at line 51 of file GibbsExcessVPSSTP.cpp.
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virtual |
Set the internally stored pressure (Pa) at constant temperature and composition.
This method sets the pressure within the object. The water model is a completely compressible model. Also, the dielectric constant is pressure dependent.
| p | input Pressure (Pa) |
Reimplemented from VPStandardStateTP.
Reimplemented in IonsFromNeutralVPSSTP.
Definition at line 89 of file GibbsExcessVPSSTP.cpp.
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protectedvirtual |
Calculate the density of the mixture using the partial molar volumes and mole fractions as input.
The formula for this is
\[ \rho = \frac{\sum_k{X_k W_k}}{\sum_k{X_k V_k}} \]
where \(X_k\) are the mole fractions, \(W_k\) are the molecular weights, and \(V_k\) are the pure species molar volumes.
Note, the basis behind this formula is that in an ideal solution the partial molar volumes are equal to the pure species molar volumes. We have additionally specified in this class that the pure species molar volumes are independent of temperature and pressure.
NOTE: This is a non-virtual function, which is not a member of the ThermoPhase base class.
Reimplemented from VPStandardStateTP.
Definition at line 94 of file GibbsExcessVPSSTP.cpp.
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virtual |
This method returns an array of generalized concentrations.
\( C^a_k\) are defined such that \( a_k = C^a_k / C^0_k, \) where \( C^0_k \) is a standard concentration defined below and \( a_k \) are activities used in the thermodynamic functions. These activity (or generalized) concentrations are used by kinetics manager classes to compute the forward and reverse rates of elementary reactions. Note that they may or may not have units of concentration — they might be partial pressures, mole fractions, or surface coverages, for example.
| c | Output array of generalized concentrations. The units depend upon the implementation of the reaction rate expressions within the phase. |
Reimplemented from ThermoPhase.
Definition at line 127 of file GibbsExcessVPSSTP.cpp.
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virtual |
The standard concentration \( C^0_k \) used to normalize the 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.
The standard concentration for defaulted to 1. In other words the activity concentration is assumed to be 1.
| k | species index. Defaults to zero. |
Reimplemented from ThermoPhase.
Reimplemented in PseudoBinaryVPSSTP.
Definition at line 132 of file GibbsExcessVPSSTP.cpp.
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virtual |
Returns the natural logarithm of the standard concentration of the kth species.
| k | species index |
Reimplemented from ThermoPhase.
Definition at line 137 of file GibbsExcessVPSSTP.cpp.
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virtual |
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.
| 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 from ThermoPhase.
Definition at line 233 of file GibbsExcessVPSSTP.cpp.
References Cantera::warn_deprecated().
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virtual |
Get the array of non-dimensional activities (molality based for this class and classes that derive from it) at the current solution temperature, pressure, and solution concentration.
\[ a_i^\triangle = \gamma_k^{\triangle} \frac{m_k}{m^\triangle} \]
This function must be implemented in derived classes.
| ac | Output vector of molality-based activities. Length: m_kk. |
Reimplemented from ThermoPhase.
Definition at line 142 of file GibbsExcessVPSSTP.cpp.
References DATA_PTR.
Referenced by PseudoBinaryVPSSTP::report(), and MolarityIonicVPSSTP::report().
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virtual |
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 from ThermoPhase.
Reimplemented in PhaseCombo_Interaction, MixedSolventElectrolyte, and IonsFromNeutralVPSSTP.
Definition at line 151 of file GibbsExcessVPSSTP.cpp.
References Cantera::CHANGE_OVERFLOW_CTRB, Cantera::check_FENV_OverUnder_Flow(), Cantera::FENV_CHECK_CTRB, Cantera::fp2str(), Cantera::int2str(), Cantera::THROWON_OVERFLOW_CTRB, and Cantera::THROWON_OVERFLOW_DEBUGMODEONLY_CTRB.
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inlinevirtual |
Get the array of temperature derivatives of the log activity coefficients.
This function is a virtual class, but it first appears in GibbsExcessVPSSTP class and derived classes from GibbsExcessVPSSTP.
units = 1/Kelvin
| dlnActCoeffdT | Output vector of temperature derivatives of the log Activity Coefficients. length = m_kk |
Reimplemented in PhaseCombo_Interaction, MargulesVPSSTP, MixedSolventElectrolyte, and RedlichKisterVPSSTP.
Definition at line 292 of file GibbsExcessVPSSTP.h.
Referenced by IonsFromNeutralVPSSTP::s_update_dlnActCoeffdT().
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inlinevirtual |
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 from ThermoPhase.
Reimplemented in PhaseCombo_Interaction, MargulesVPSSTP, MixedSolventElectrolyte, RedlichKisterVPSSTP, and IonsFromNeutralVPSSTP.
Definition at line 315 of file GibbsExcessVPSSTP.h.
Referenced by IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN().
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inlinevirtual |
Get the array of log concentration-like 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. number of moles in in a unit volume. ) that represents the standard state. This quantity is to be used in conjunction with derivatives of that concentration-like variable when the derivative of the chemical potential is taken.
units = dimensionless
| dlnActCoeffdlnX | Output vector of derivatives of the log Activity Coefficients. length = m_kk |
Definition at line 338 of file GibbsExcessVPSSTP.h.
| void getElectrochemPotentials | ( | doublereal * | mu | ) | const |
Get the species electrochemical potentials.
These are partial molar quantities. This method adds a term \( Fz_k \phi_k \) to the to each chemical potential.
Units: J/kmol
| mu | output vector containing the species electrochemical potentials. Length: m_kk. |
Definition at line 198 of file GibbsExcessVPSSTP.cpp.
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virtual |
Return an array of partial molar volumes for the species in the mixture.
Units: m^3/kmol.
Frequently, for this class of thermodynamics representations, the excess Volume due to mixing is zero. Here, we set it as a default. It may be overridden in derived classes.
| vbar | Output vector of species partial molar volumes. Length = m_kk. units are m^3/kmol. |
Reimplemented from ThermoPhase.
Reimplemented in PhaseCombo_Interaction, MargulesVPSSTP, MixedSolventElectrolyte, RedlichKisterVPSSTP, and MolarityIonicVPSSTP.
Definition at line 210 of file GibbsExcessVPSSTP.cpp.
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virtual |
Set the temperature (K) and pressure (Pa)
Set the temperature and pressure.
| t | Temperature (K) |
| p | Pressure (Pa) |
Reimplemented from VPStandardStateTP.
Reimplemented in IonsFromNeutralVPSSTP.
Definition at line 105 of file GibbsExcessVPSSTP.cpp.
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virtual |
Set the mass fractions to the specified values, and then normalize them so that they sum to 1.0.
| y | Array of unnormalized mass fraction values (input). Must have a length greater than or equal to the number of species. |
| y | Input vector of mass fractions. Length is m_kk. |
Reimplemented from Phase.
Reimplemented in IonsFromNeutralVPSSTP.
Definition at line 56 of file GibbsExcessVPSSTP.cpp.
References DATA_PTR.
Referenced by IonsFromNeutralVPSSTP::setMassFractions().
|
virtual |
Set the mass fractions to the specified values without normalizing.
This is useful when the normalization condition is being handled by some other means, for example by a constraint equation as part of a larger set of equations.
| y | Input vector of mass fractions. Length is m_kk. |
Reimplemented from Phase.
Reimplemented in IonsFromNeutralVPSSTP.
Definition at line 62 of file GibbsExcessVPSSTP.cpp.
References DATA_PTR.
Referenced by IonsFromNeutralVPSSTP::setMassFractions_NoNorm().
|
virtual |
Set the mole fractions to the specified values, and then normalize them so that they sum to 1.0.
| x | Array of unnormalized mole fraction values (input). Must have a length greater than or equal to the number of species. |
| x | Input vector of mole fractions. Length is m_kk. |
Reimplemented from Phase.
Reimplemented in IonsFromNeutralVPSSTP.
Definition at line 68 of file GibbsExcessVPSSTP.cpp.
References DATA_PTR.
Referenced by IonsFromNeutralVPSSTP::setMoleFractions().
|
virtual |
Set the mole fractions to the specified values without normalizing.
This is useful when the normalization condition is being handled by some other means, for example by a constraint equation as part of a larger set of equations.
| x | Input vector of mole fractions. Length is m_kk. |
Reimplemented from Phase.
Reimplemented in IonsFromNeutralVPSSTP.
Definition at line 74 of file GibbsExcessVPSSTP.cpp.
References DATA_PTR.
Referenced by IonsFromNeutralVPSSTP::setMoleFractions_NoNorm().
|
virtual |
Set the concentrations to the specified values within the phase.
| c | The input vector to this routine is in dimensional units. For volumetric phases c[k] is the concentration of the kth species in kmol/m3. For surface phases, c[k] is the concentration in kmol/m2. The length of the vector is the number of species in the phase. |
Reimplemented from Phase.
Reimplemented in IonsFromNeutralVPSSTP.
Definition at line 80 of file GibbsExcessVPSSTP.cpp.
References DATA_PTR.
Referenced by IonsFromNeutralVPSSTP::setConcentrations().
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virtual |
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 just prior to returning from function importPhase().
Reimplemented from VPStandardStateTP.
Reimplemented in PhaseCombo_Interaction, IonsFromNeutralVPSSTP, MargulesVPSSTP, MixedSolventElectrolyte, RedlichKisterVPSSTP, MolarityIonicVPSSTP, and PseudoBinaryVPSSTP.
Definition at line 263 of file GibbsExcessVPSSTP.cpp.
References DATA_PTR.
Referenced by PseudoBinaryVPSSTP::initThermo(), MolarityIonicVPSSTP::initThermo(), RedlichKisterVPSSTP::initThermo(), MargulesVPSSTP::initThermo(), IonsFromNeutralVPSSTP::initThermo(), and PhaseCombo_Interaction::initThermo().
|
private |
Initialize lengths of local variables after all species have been identified.
Definition at line 270 of file GibbsExcessVPSSTP.cpp.
|
protected |
utility routine to check mole fraction sum
| x | vector of mole fractions. |
Definition at line 223 of file GibbsExcessVPSSTP.cpp.
References Cantera::fp2str().
|
mutableprotected |
Storage for the current values of the mole fractions of the species.
This vector is kept up-to-date when the setState functions are called. Therefore, it may be considered to be an independent variable.
Note in order to do this, the setState functions are redefined to always keep this vector current.
Definition at line 483 of file GibbsExcessVPSSTP.h.
Referenced by IonsFromNeutralVPSSTP::calcNeutralMoleculeMoleFractions(), PseudoBinaryVPSSTP::calcPseudoBinaryMoleFractions(), MolarityIonicVPSSTP::calcPseudoBinaryMoleFractions(), RedlichKisterVPSSTP::cp_mole(), MixedSolventElectrolyte::cp_mole(), MargulesVPSSTP::cp_mole(), PhaseCombo_Interaction::cp_mole(), RedlichKisterVPSSTP::enthalpy_mole(), MixedSolventElectrolyte::enthalpy_mole(), MargulesVPSSTP::enthalpy_mole(), PhaseCombo_Interaction::enthalpy_mole(), RedlichKisterVPSSTP::entropy_mole(), MixedSolventElectrolyte::entropy_mole(), MargulesVPSSTP::entropy_mole(), PhaseCombo_Interaction::entropy_mole(), MolarityIonicVPSSTP::getChemPotentials(), IonsFromNeutralVPSSTP::getChemPotentials(), RedlichKisterVPSSTP::getChemPotentials(), MixedSolventElectrolyte::getChemPotentials(), MargulesVPSSTP::getChemPotentials(), PhaseCombo_Interaction::getChemPotentials(), RedlichKisterVPSSTP::getdlnActCoeffdlnN_diag(), IonsFromNeutralVPSSTP::getdlnActCoeffds(), MixedSolventElectrolyte::getdlnActCoeffds(), MargulesVPSSTP::getdlnActCoeffds(), PhaseCombo_Interaction::getdlnActCoeffds(), IonsFromNeutralVPSSTP::getNeutralMoleculeMoleGrads(), MolarityIonicVPSSTP::getPartialMolarEntropies(), IonsFromNeutralVPSSTP::getPartialMolarEntropies(), RedlichKisterVPSSTP::getPartialMolarEntropies(), MixedSolventElectrolyte::getPartialMolarEntropies(), MargulesVPSSTP::getPartialMolarEntropies(), PhaseCombo_Interaction::getPartialMolarEntropies(), MixedSolventElectrolyte::getPartialMolarVolumes(), MargulesVPSSTP::getPartialMolarVolumes(), PhaseCombo_Interaction::getPartialMolarVolumes(), PseudoBinaryVPSSTP::initLengths(), IonsFromNeutralVPSSTP::initLengths(), GibbsExcessVPSSTP::operator=(), MixedSolventElectrolyte::s_update_dlnActCoeff_dlnN(), MargulesVPSSTP::s_update_dlnActCoeff_dlnN(), PhaseCombo_Interaction::s_update_dlnActCoeff_dlnN(), MixedSolventElectrolyte::s_update_dlnActCoeff_dlnN_diag(), MargulesVPSSTP::s_update_dlnActCoeff_dlnN_diag(), PhaseCombo_Interaction::s_update_dlnActCoeff_dlnN_diag(), MixedSolventElectrolyte::s_update_dlnActCoeff_dlnX_diag(), MargulesVPSSTP::s_update_dlnActCoeff_dlnX_diag(), PhaseCombo_Interaction::s_update_dlnActCoeff_dlnX_diag(), RedlichKisterVPSSTP::s_update_dlnActCoeff_dT(), MixedSolventElectrolyte::s_update_dlnActCoeff_dT(), MargulesVPSSTP::s_update_dlnActCoeff_dT(), PhaseCombo_Interaction::s_update_dlnActCoeff_dT(), RedlichKisterVPSSTP::s_update_dlnActCoeff_dX_(), RedlichKisterVPSSTP::s_update_lnActCoeff(), MixedSolventElectrolyte::s_update_lnActCoeff(), MargulesVPSSTP::s_update_lnActCoeff(), PhaseCombo_Interaction::s_update_lnActCoeff(), and RedlichKisterVPSSTP::Vint().
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Storage for the current values of the activity coefficients of the species.
Definition at line 487 of file GibbsExcessVPSSTP.h.
Referenced by IonsFromNeutralVPSSTP::getActivityCoefficients(), MixedSolventElectrolyte::getActivityCoefficients(), PhaseCombo_Interaction::getActivityCoefficients(), MolarityIonicVPSSTP::getChemPotentials(), RedlichKisterVPSSTP::getChemPotentials(), MixedSolventElectrolyte::getChemPotentials(), MargulesVPSSTP::getChemPotentials(), PhaseCombo_Interaction::getChemPotentials(), MolarityIonicVPSSTP::getLnActivityCoefficients(), RedlichKisterVPSSTP::getLnActivityCoefficients(), MargulesVPSSTP::getLnActivityCoefficients(), MolarityIonicVPSSTP::getPartialMolarEntropies(), IonsFromNeutralVPSSTP::getPartialMolarEntropies(), RedlichKisterVPSSTP::getPartialMolarEntropies(), MixedSolventElectrolyte::getPartialMolarEntropies(), MargulesVPSSTP::getPartialMolarEntropies(), PhaseCombo_Interaction::getPartialMolarEntropies(), GibbsExcessVPSSTP::operator=(), MolarityIonicVPSSTP::s_update_lnActCoeff(), IonsFromNeutralVPSSTP::s_update_lnActCoeff(), RedlichKisterVPSSTP::s_update_lnActCoeff(), MixedSolventElectrolyte::s_update_lnActCoeff(), MargulesVPSSTP::s_update_lnActCoeff(), PhaseCombo_Interaction::s_update_lnActCoeff(), and RedlichKisterVPSSTP::Vint().
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Storage for the current derivative values of the gradients with respect to temperature of the log of the activity coefficients of the species.
Definition at line 492 of file GibbsExcessVPSSTP.h.
Referenced by RedlichKisterVPSSTP::getdlnActCoeffds(), MixedSolventElectrolyte::getdlnActCoeffds(), MargulesVPSSTP::getdlnActCoeffds(), PhaseCombo_Interaction::getdlnActCoeffds(), RedlichKisterVPSSTP::getdlnActCoeffdT(), MixedSolventElectrolyte::getdlnActCoeffdT(), MargulesVPSSTP::getdlnActCoeffdT(), PhaseCombo_Interaction::getdlnActCoeffdT(), MolarityIonicVPSSTP::getPartialMolarCp(), RedlichKisterVPSSTP::getPartialMolarCp(), MixedSolventElectrolyte::getPartialMolarCp(), MargulesVPSSTP::getPartialMolarCp(), PhaseCombo_Interaction::getPartialMolarCp(), MolarityIonicVPSSTP::getPartialMolarEnthalpies(), IonsFromNeutralVPSSTP::getPartialMolarEnthalpies(), RedlichKisterVPSSTP::getPartialMolarEnthalpies(), MixedSolventElectrolyte::getPartialMolarEnthalpies(), MargulesVPSSTP::getPartialMolarEnthalpies(), PhaseCombo_Interaction::getPartialMolarEnthalpies(), MolarityIonicVPSSTP::getPartialMolarEntropies(), IonsFromNeutralVPSSTP::getPartialMolarEntropies(), RedlichKisterVPSSTP::getPartialMolarEntropies(), MixedSolventElectrolyte::getPartialMolarEntropies(), MargulesVPSSTP::getPartialMolarEntropies(), PhaseCombo_Interaction::getPartialMolarEntropies(), GibbsExcessVPSSTP::operator=(), RedlichKisterVPSSTP::s_update_dlnActCoeff_dT(), MixedSolventElectrolyte::s_update_dlnActCoeff_dT(), MargulesVPSSTP::s_update_dlnActCoeff_dT(), PhaseCombo_Interaction::s_update_dlnActCoeff_dT(), and IonsFromNeutralVPSSTP::s_update_dlnActCoeffdT().
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Storage for the current derivative values of the gradients with respect to temperature of the log of the activity coefficients of the species.
Definition at line 497 of file GibbsExcessVPSSTP.h.
Referenced by RedlichKisterVPSSTP::getd2lnActCoeffdT2(), MixedSolventElectrolyte::getd2lnActCoeffdT2(), MargulesVPSSTP::getd2lnActCoeffdT2(), PhaseCombo_Interaction::getd2lnActCoeffdT2(), MolarityIonicVPSSTP::getPartialMolarCp(), RedlichKisterVPSSTP::getPartialMolarCp(), MixedSolventElectrolyte::getPartialMolarCp(), MargulesVPSSTP::getPartialMolarCp(), PhaseCombo_Interaction::getPartialMolarCp(), GibbsExcessVPSSTP::operator=(), RedlichKisterVPSSTP::s_update_dlnActCoeff_dT(), MixedSolventElectrolyte::s_update_dlnActCoeff_dT(), MargulesVPSSTP::s_update_dlnActCoeff_dT(), and PhaseCombo_Interaction::s_update_dlnActCoeff_dT().
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Storage for the current derivative values of the gradients with respect to logarithm of the mole fraction of the log of the activity coefficients of the species.
Definition at line 502 of file GibbsExcessVPSSTP.h.
Referenced by IonsFromNeutralVPSSTP::getdlnActCoeffdlnN_diag(), MixedSolventElectrolyte::getdlnActCoeffdlnN_diag(), MargulesVPSSTP::getdlnActCoeffdlnN_diag(), PhaseCombo_Interaction::getdlnActCoeffdlnN_diag(), GibbsExcessVPSSTP::operator=(), IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN(), IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN_diag(), MixedSolventElectrolyte::s_update_dlnActCoeff_dlnN_diag(), MargulesVPSSTP::s_update_dlnActCoeff_dlnN_diag(), and PhaseCombo_Interaction::s_update_dlnActCoeff_dlnN_diag().
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Storage for the current derivative values of the gradients with respect to logarithm of the mole fraction of the log of the activity coefficients of the species.
Definition at line 507 of file GibbsExcessVPSSTP.h.
Referenced by IonsFromNeutralVPSSTP::getdlnActCoeffdlnX_diag(), RedlichKisterVPSSTP::getdlnActCoeffdlnX_diag(), MixedSolventElectrolyte::getdlnActCoeffdlnX_diag(), MargulesVPSSTP::getdlnActCoeffdlnX_diag(), PhaseCombo_Interaction::getdlnActCoeffdlnX_diag(), GibbsExcessVPSSTP::operator=(), IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnX_diag(), MixedSolventElectrolyte::s_update_dlnActCoeff_dlnX_diag(), MargulesVPSSTP::s_update_dlnActCoeff_dlnX_diag(), and PhaseCombo_Interaction::s_update_dlnActCoeff_dlnX_diag().
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Storage for the current derivative values of the gradients with respect to logarithm of the species mole number of the log of the activity coefficients of the species.
dlnActCoeffdlnN_(k, m) is the derivative of ln(gamma_k) wrt ln mole number of species m
Definition at line 514 of file GibbsExcessVPSSTP.h.
Referenced by IonsFromNeutralVPSSTP::getdlnActCoeffdlnN(), RedlichKisterVPSSTP::getdlnActCoeffdlnN(), MixedSolventElectrolyte::getdlnActCoeffdlnN(), MargulesVPSSTP::getdlnActCoeffdlnN(), PhaseCombo_Interaction::getdlnActCoeffdlnN(), RedlichKisterVPSSTP::initLengths(), MixedSolventElectrolyte::initLengths(), MargulesVPSSTP::initLengths(), PhaseCombo_Interaction::initLengths(), GibbsExcessVPSSTP::operator=(), IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN(), MixedSolventElectrolyte::s_update_dlnActCoeff_dlnN(), MargulesVPSSTP::s_update_dlnActCoeff_dlnN(), and PhaseCombo_Interaction::s_update_dlnActCoeff_dlnN().
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Temporary storage space that is fair game.
Definition at line 517 of file GibbsExcessVPSSTP.h.
Referenced by IonsFromNeutralVPSSTP::cp_mole(), IonsFromNeutralVPSSTP::cv_mole(), IonsFromNeutralVPSSTP::enthalpy_mole(), IonsFromNeutralVPSSTP::entropy_mole(), IonsFromNeutralVPSSTP::gibbs_mole(), and GibbsExcessVPSSTP::operator=().
1.8.6