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Cantera
2.2.1
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Cantera
2.2.1
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#include <MolarityIonicVPSSTP.h>
Public Member Functions | |
| MolarityIonicVPSSTP () | |
| Constructor. More... | |
| MolarityIonicVPSSTP (const std::string &inputFile, const std::string &id="") | |
| Construct and initialize a MolarityIonicVPSSTP ThermoPhase object directly from an XML input file. More... | |
| MolarityIonicVPSSTP (XML_Node &phaseRef, const std::string &id="") | |
| Construct and initialize a MolarityIonicVPSSTP ThermoPhase object directly from an XML database. More... | |
| MolarityIonicVPSSTP (const MolarityIonicVPSSTP &b) | |
| Copy constructor. More... | |
| MolarityIonicVPSSTP & | operator= (const MolarityIonicVPSSTP &b) |
| Assignment operator. More... | |
| virtual ThermoPhase * | duplMyselfAsThermoPhase () const |
| Duplication routine for objects which inherit from ThermoPhase. More... | |
| virtual void | calcPseudoBinaryMoleFractions () const |
| Calculate pseudo binary mole fractions. More... | |
| 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... | |
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 | 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 (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 for the species in the mixture. More... | |
| virtual void | getPartialMolarCp (doublereal *cpbar) const |
| Returns an array of partial molar entropies 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... | |
Initialization | |
The following methods are used in the process of constructing the phase and setting its parameters from a specification in an input file. They are not normally used in application programs. To see how they are used, see importPhase(). | |
| virtual void | initThermo () |
| void | initThermoXML (XML_Node &phaseNode, const std::string &id) |
| Import and initialize a ThermoPhase object. More... | |
 Public Member Functions inherited from GibbsExcessVPSSTP | |
| GibbsExcessVPSSTP () | |
| GibbsExcessVPSSTP (const GibbsExcessVPSSTP &b) | |
| Copy constructor. More... | |
| GibbsExcessVPSSTP & | operator= (const GibbsExcessVPSSTP &b) |
| Assignment operator. More... | |
| 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... | |
| void | getElectrochemPotentials (doublereal *mu) const |
| Get the species electrochemical potentials. More... | |
| virtual const vector_fp & | getPartialMolarVolumesVector () const |
| 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... | |
| virtual void | setPressure (doublereal p) |
| Set the internally stored pressure (Pa) at constant temperature and composition. 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 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... | |
| void | getElectrochemPotentials (doublereal *mu) const |
| Get the species electrochemical potentials. More... | |
| virtual void | getPartialMolarIntEnergies (doublereal *ubar) const |
| Return an array of partial molar internal energies 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 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 Attributes | |
| int | PBType_ |
| size_t | numPBSpecies_ |
| Number of pseudo binary species. More... | |
| size_t | indexSpecialSpecies_ |
| index of special species More... | |
| std::vector< doublereal > | PBMoleFractions_ |
| std::vector< size_t > | cationList_ |
| Vector of cation indices in the mixture. More... | |
| std::vector< size_t > | anionList_ |
| std::vector< size_t > | passThroughList_ |
| size_t | neutralPBindexStart |
| std::vector< doublereal > | moleFractionsTmp_ |
| Protected Attributes inherited from GibbsExcessVPSSTP | |
| 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... | |
| void | readXMLBinarySpecies (XML_Node &xmlBinarySpecies) |
| Process an XML node called "binaryNeutralSpeciesParameters". More... | |
| void | s_update_lnActCoeff () const |
| Update the activity coefficients. More... | |
| void | s_update_dlnActCoeff_dT () const |
| Update the derivative of the log of the activity coefficients wrt T. More... | |
| void | s_update_dlnActCoeff_dX_ () const |
| Internal routine that calculates the derivative of the activity coefficients wrt the mole fractions. 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... | |
| Protected Member Functions inherited from GibbsExcessVPSSTP | |
| double | checkMFSum (const doublereal *const x) const |
| utility routine to check mole fraction sum More... | |
| void | calcDensity () |
| Calculate the density of the mixture using the partial molar volumes and mole fractions as input. 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... | |
MolarityIonicVPSSTP is a derived class of GibbsExcessVPSSTP 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 the constituents. This category is the workhorse for describing ionic systems which are not on the molality scale.
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.
This layer will massage the mole fraction vector to implement cation and anion based mole numbers in an optional manner, such that it is expected that there exists a charge balance at all times. One of the ions must be a "special ion" in the sense that its' thermodynamic functions are set to zero, and the thermo functions of all other ions are based on a valuation relative to that special ion.
Definition at line 58 of file MolarityIonicVPSSTP.h.
Constructor.
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 30 of file MolarityIonicVPSSTP.cpp.
Referenced by MolarityIonicVPSSTP::duplMyselfAsThermoPhase().
| MolarityIonicVPSSTP | ( | const std::string & | inputFile, |
| const std::string & | id = "" |
||
| ) |
Construct and initialize a MolarityIonicVPSSTP ThermoPhase object directly from an XML input file.
| inputFile | Name of the input file containing the phase XML data to set up the object |
| id | ID of the phase in the input file. Defaults to the empty string. |
Definition at line 38 of file MolarityIonicVPSSTP.cpp.
References ThermoPhase::initThermoFile().
| MolarityIonicVPSSTP | ( | XML_Node & | phaseRef, |
| const std::string & | id = "" |
||
| ) |
Construct and initialize a MolarityIonicVPSSTP ThermoPhase object directly from an XML database.
| phaseRef | XML phase node containing the description of the phase |
| id | id attribute containing the name of the phase. (default is the empty string) |
Definition at line 48 of file MolarityIonicVPSSTP.cpp.
References Cantera::findXMLPhase(), and Cantera::importPhase().
| MolarityIonicVPSSTP | ( | const MolarityIonicVPSSTP & | b | ) |
Copy constructor.
| b | class to be copied |
Definition at line 58 of file MolarityIonicVPSSTP.cpp.
| MolarityIonicVPSSTP & operator= | ( | const MolarityIonicVPSSTP & | b | ) |
Assignment operator.
| b | class to be copied. |
Definition at line 67 of file MolarityIonicVPSSTP.cpp.
References MolarityIonicVPSSTP::cationList_, MolarityIonicVPSSTP::indexSpecialSpecies_, MolarityIonicVPSSTP::numPBSpecies_, GibbsExcessVPSSTP::operator=(), and MolarityIonicVPSSTP::PBType_.
Referenced by MixedSolventElectrolyte::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 GibbsExcessVPSSTP.
Reimplemented in MixedSolventElectrolyte.
Definition at line 87 of file MolarityIonicVPSSTP.cpp.
References MolarityIonicVPSSTP::MolarityIonicVPSSTP().
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virtual |
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 from ThermoPhase.
Definition at line 96 of file MolarityIonicVPSSTP.cpp.
References GibbsExcessVPSSTP::lnActCoeff_Scaled_, Phase::m_kk, and MolarityIonicVPSSTP::s_update_lnActCoeff().
|
virtual |
Get the species chemical potentials. Units: J/kmol.
This function returns a vector of chemical potentials of the species in solution at the current temperature, pressure and mole fraction of the solution.
| mu | Output vector of species chemical potentials. Length: m_kk. Units: J/kmol |
Reimplemented from ThermoPhase.
Reimplemented in MixedSolventElectrolyte.
Definition at line 111 of file MolarityIonicVPSSTP.cpp.
References Cantera::GasConstant, VPStandardStateTP::getStandardChemPotentials(), GibbsExcessVPSSTP::lnActCoeff_Scaled_, Phase::m_kk, GibbsExcessVPSSTP::moleFractions_, MolarityIonicVPSSTP::s_update_lnActCoeff(), Cantera::SmallNumber, and Phase::temperature().
Referenced by MolarityIonicVPSSTP::getElectrochemPotentials(), and MolarityIonicVPSSTP::report().
| 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 131 of file MolarityIonicVPSSTP.cpp.
References Phase::charge(), ThermoPhase::electricPotential(), MolarityIonicVPSSTP::getChemPotentials(), and Phase::m_kk.
|
virtual |
Returns an array of partial molar enthalpies for the species in the mixture.
Units (J/kmol)
For this phase, the partial molar enthalpies are equal to the standard state enthalpies modified by the derivative of the molality-based activity coefficient wrt temperature
\[ \bar h_k(T,P) = h^o_k(T,P) - R T^2 \frac{d \ln(\gamma_k)}{dT} \]
| hbar | Vector of returned partial molar enthalpies (length m_kk, units = J/kmol) |
Reimplemented from ThermoPhase.
Reimplemented in MixedSolventElectrolyte.
Definition at line 140 of file MolarityIonicVPSSTP.cpp.
References GibbsExcessVPSSTP::dlnActCoeffdT_Scaled_, Cantera::GasConstant, VPStandardStateTP::getEnthalpy_RT(), Phase::m_kk, MolarityIonicVPSSTP::s_update_dlnActCoeff_dT(), MolarityIonicVPSSTP::s_update_lnActCoeff(), and Phase::temperature().
|
virtual |
Returns an array of partial molar entropies for the species in the mixture.
Units (J/kmol)
For this phase, the partial molar enthalpies are equal to the standard state enthalpies modified by the derivative of the activity coefficient wrt temperature
\[ \bar s_k(T,P) = s^o_k(T,P) - R T^2 \frac{d \ln(\gamma_k)}{dT} - R \ln( \gamma_k X_k) - R T \frac{d \ln(\gamma_k) }{dT} \]
| sbar | Vector of returned partial molar entropies (length m_kk, units = J/kmol/K) |
Reimplemented from ThermoPhase.
Reimplemented in MixedSolventElectrolyte.
Definition at line 189 of file MolarityIonicVPSSTP.cpp.
References GibbsExcessVPSSTP::dlnActCoeffdT_Scaled_, Cantera::GasConstant, VPStandardStateTP::getEntropy_R(), GibbsExcessVPSSTP::lnActCoeff_Scaled_, Phase::m_kk, GibbsExcessVPSSTP::moleFractions_, MolarityIonicVPSSTP::s_update_dlnActCoeff_dT(), MolarityIonicVPSSTP::s_update_lnActCoeff(), Cantera::SmallNumber, and Phase::temperature().
|
virtual |
Returns an array of partial molar entropies for the species in the mixture.
Units (J/kmol)
For this phase, the partial molar enthalpies are equal to the standard state enthalpies modified by the derivative of the activity coefficient wrt temperature
\[ ??????????????? \bar s_k(T,P) = s^o_k(T,P) - R T^2 \frac{d \ln(\gamma_k)}{dT} - R \ln( \gamma_k X_k) - R T \frac{d \ln(\gamma_k) }{dT} ??????????????? \]
| cpbar | Vector of returned partial molar heat capacities (length m_kk, units = J/kmol/K) |
Reimplemented from ThermoPhase.
Reimplemented in MixedSolventElectrolyte.
Definition at line 164 of file MolarityIonicVPSSTP.cpp.
References GibbsExcessVPSSTP::d2lnActCoeffdT2_Scaled_, GibbsExcessVPSSTP::dlnActCoeffdT_Scaled_, Cantera::GasConstant, VPStandardStateTP::getCp_R(), Phase::m_kk, MolarityIonicVPSSTP::s_update_dlnActCoeff_dT(), MolarityIonicVPSSTP::s_update_lnActCoeff(), and Phase::temperature().
|
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 GibbsExcessVPSSTP.
Reimplemented in MixedSolventElectrolyte.
Definition at line 215 of file MolarityIonicVPSSTP.cpp.
References VPStandardStateTP::getStandardVolumes(), and Phase::m_kk.
|
virtual |
Calculate pseudo binary mole fractions.
Definition at line 226 of file MolarityIonicVPSSTP.cpp.
References MolarityIonicVPSSTP::cationList_, Phase::m_kk, Phase::m_speciesCharge, GibbsExcessVPSSTP::moleFractions_, Cantera::npos, MolarityIonicVPSSTP::numPBSpecies_, and MolarityIonicVPSSTP::PBType_.
|
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 GibbsExcessVPSSTP.
Reimplemented in MixedSolventElectrolyte.
Definition at line 315 of file MolarityIonicVPSSTP.cpp.
References MolarityIonicVPSSTP::cationList_, MolarityIonicVPSSTP::initLengths(), GibbsExcessVPSSTP::initThermo(), Phase::m_kk, Phase::m_speciesCharge, MolarityIonicVPSSTP::numPBSpecies_, and MolarityIonicVPSSTP::PBType_.
Referenced by MixedSolventElectrolyte::initThermo().
|
virtual |
Import and initialize a ThermoPhase object.
| 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 from VPStandardStateTP.
Definition at line 353 of file MolarityIonicVPSSTP.cpp.
References XML_Node::attrib(), XML_Node::child(), XML_Node::hasChild(), Phase::id(), XML_Node::id(), VPStandardStateTP::initThermoXML(), Cantera::lowercase(), XML_Node::name(), XML_Node::nChildren(), MolarityIonicVPSSTP::readXMLBinarySpecies(), and Phase::size().
Referenced by MixedSolventElectrolyte::initThermoXML().
|
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 from ThermoPhase.
Definition at line 406 of file MolarityIonicVPSSTP.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(), GibbsExcessVPSSTP::getActivities(), MolarityIonicVPSSTP::getChemPotentials(), Phase::getMoleFractions(), VPStandardStateTP::getStandardChemPotentials(), ThermoPhase::gibbs_mass(), ThermoPhase::gibbs_mole(), ThermoPhase::intEnergy_mass(), ThermoPhase::intEnergy_mole(), Phase::m_kk, Phase::meanMolecularWeight(), Phase::name(), VPStandardStateTP::pressure(), CanteraError::save(), and Phase::temperature().
|
private |
Initialize lengths of local variables after all species have been identified.
Definition at line 348 of file MolarityIonicVPSSTP.cpp.
References Phase::m_kk.
Referenced by MolarityIonicVPSSTP::initThermo().
|
private |
Process an XML node called "binaryNeutralSpeciesParameters".
This node contains all of the parameters necessary to describe the Redlich-Kister model for a particular binary interaction. This function reads the XML file and writes the coefficients it finds to an internal data structures.
| xmlBinarySpecies | Reference to the XML_Node named "binaryNeutralSpeciesParameters" containing the binary interaction |
Definition at line 401 of file MolarityIonicVPSSTP.cpp.
References XML_Node::name().
Referenced by MolarityIonicVPSSTP::initThermoXML().
|
private |
Update the activity coefficients.
This function will be called to update the internally stored natural logarithm of the activity coefficients
Definition at line 300 of file MolarityIonicVPSSTP.cpp.
References GibbsExcessVPSSTP::lnActCoeff_Scaled_, and Phase::m_kk.
Referenced by MolarityIonicVPSSTP::getChemPotentials(), MolarityIonicVPSSTP::getLnActivityCoefficients(), MolarityIonicVPSSTP::getPartialMolarCp(), MolarityIonicVPSSTP::getPartialMolarEnthalpies(), and MolarityIonicVPSSTP::getPartialMolarEntropies().
|
private |
Update the derivative of the log of the activity coefficients wrt T.
This function will be called to update the internally stored derivative of the natural logarithm of the activity coefficients wrt temperature.
Definition at line 307 of file MolarityIonicVPSSTP.cpp.
Referenced by MolarityIonicVPSSTP::getPartialMolarCp(), MolarityIonicVPSSTP::getPartialMolarEnthalpies(), and MolarityIonicVPSSTP::getPartialMolarEntropies().
|
private |
Internal routine that calculates the derivative of the activity coefficients wrt the mole fractions.
This routine calculates the the derivative of the activity coefficients wrt to mole fraction with all other mole fractions held constant. This is strictly not permitted. However, if the resulting matrix is multiplied by a permissible deltaX vector then everything is ok.
This is the natural way to handle concentration derivatives in this routine.
Definition at line 311 of file MolarityIonicVPSSTP.cpp.
|
protected |
PBTYPE_PASSTHROUGH - All species are passthrough speciesPBTYPE_SINGLEANION - there is only one anion in the mixturePBTYPE_SINGLECATION - there is only one cation in the mixturePBTYPE_MULTICATIONANION - Complex mixture Definition at line 332 of file MolarityIonicVPSSTP.h.
Referenced by MolarityIonicVPSSTP::calcPseudoBinaryMoleFractions(), MolarityIonicVPSSTP::initThermo(), and MolarityIonicVPSSTP::operator=().
|
protected |
Number of pseudo binary species.
Definition at line 335 of file MolarityIonicVPSSTP.h.
Referenced by MolarityIonicVPSSTP::calcPseudoBinaryMoleFractions(), MolarityIonicVPSSTP::initThermo(), and MolarityIonicVPSSTP::operator=().
|
protected |
index of special species
Definition at line 338 of file MolarityIonicVPSSTP.h.
Referenced by MolarityIonicVPSSTP::operator=().
|
protected |
Vector of cation indices in the mixture.
Definition at line 343 of file MolarityIonicVPSSTP.h.
Referenced by MolarityIonicVPSSTP::calcPseudoBinaryMoleFractions(), MolarityIonicVPSSTP::initThermo(), and MolarityIonicVPSSTP::operator=().
1.8.6