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Cantera
2.2.1
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Cantera
2.2.1
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MargulesVPSSTP is a derived class of GibbsExcessVPSSTP that employs the Margules approximation for the excess Gibbs free energy. More...
#include <MargulesVPSSTP.h>
Public Member Functions | |
| MargulesVPSSTP () | |
| Constructor. More... | |
| MargulesVPSSTP (const std::string &inputFile, const std::string &id="") | |
| Construct and initialize a MargulesVPSSTP ThermoPhase object directly from an XML input file. More... | |
| MargulesVPSSTP (XML_Node &phaseRef, const std::string &id="") | |
| Construct and initialize a MargulesVPSSTP ThermoPhase object directly from an XML database. More... | |
| MargulesVPSSTP (int testProb) | |
| Special constructor for a hard-coded problem. More... | |
| MargulesVPSSTP (const MargulesVPSSTP &b) | |
| Copy constructor. More... | |
| MargulesVPSSTP & | operator= (const MargulesVPSSTP &b) |
| Assignment operator. More... | |
| virtual ThermoPhase * | duplMyselfAsThermoPhase () const |
| Duplication routine for objects which inherit from ThermoPhase. More... | |
Molar Thermodynamic Properties | |
| virtual doublereal | enthalpy_mole () const |
| Molar enthalpy. Units: J/kmol. More... | |
| virtual doublereal | entropy_mole () const |
| Molar entropy. 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... | |
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... | |
| 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... | |
| void | getElectrochemPotentials (doublereal *mu) const |
| Get the species electrochemical potentials. More... | |
| virtual void | getd2lnActCoeffdT2 (doublereal *d2lnActCoeffdT2) const |
| Get the array of temperature second derivatives of the log activity coefficients. More... | |
| virtual void | getdlnActCoeffdT (doublereal *dlnActCoeffdT) const |
| Get the array of temperature derivatives of the log activity coefficients. 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... | |
Derivatives of Thermodynamic Variables needed for Applications | |
| virtual void | getdlnActCoeffds (const doublereal dTds, const doublereal *const dXds, doublereal *dlnActCoeffds) const |
| Get the change in activity coefficients w.r.t. More... | |
| virtual void | getdlnActCoeffdlnX_diag (doublereal *dlnActCoeffdlnX_diag) const |
| Get the array of log concentration-like derivatives of the log activity coefficients - diagonal component. More... | |
| virtual void | getdlnActCoeffdlnN_diag (doublereal *dlnActCoeffdlnN_diag) const |
| Get the array of derivatives of the log activity coefficients wrt mole numbers - diagonal only. More... | |
| virtual void | getdlnActCoeffdlnN (const size_t ld, doublereal *const dlnActCoeffdlnN) |
| Get the array of derivatives of the ln activity coefficients with respect to the ln species mole numbers. 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 | 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... | |
| 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 | intEnergy_mole () const |
| Molar internal energy. Units: J/kmol. More... | |
| virtual doublereal | gibbs_mole () const |
| Molar Gibbs function. Units: J/kmol. 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 | 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 Attributes | |
| size_t | numBinaryInteractions_ |
| number of binary interaction expressions More... | |
| vector_fp | m_HE_b_ij |
| Enthalpy term for the binary mole fraction interaction of the excess Gibbs free energy expression. More... | |
| vector_fp | m_HE_c_ij |
| Enthalpy term for the ternary mole fraction interaction of the excess Gibbs free energy expression. More... | |
| vector_fp | m_HE_d_ij |
| Enthalpy term for the quaternary mole fraction interaction of the excess Gibbs free energy expression. More... | |
| vector_fp | m_SE_b_ij |
| Entropy term for the binary mole fraction interaction of the excess Gibbs free energy expression. More... | |
| vector_fp | m_SE_c_ij |
| Entropy term for the ternary mole fraction interaction of the excess Gibbs free energy expression. More... | |
| vector_fp | m_SE_d_ij |
| Entropy term for the quaternary mole fraction interaction of the excess Gibbs free energy expression. More... | |
| vector_fp | m_VHE_b_ij |
| Enthalpy term for the binary mole fraction interaction of the excess Gibbs free energy expression. More... | |
| vector_fp | m_VHE_c_ij |
| Enthalpy term for the ternary mole fraction interaction of the excess Gibbs free energy expression. More... | |
| vector_fp | m_VHE_d_ij |
| Enthalpy term for the quaternary mole fraction interaction of the excess Gibbs free energy expression. More... | |
| vector_fp | m_VSE_b_ij |
| Entropy term for the binary mole fraction interaction of the excess Gibbs free energy expression. More... | |
| vector_fp | m_VSE_c_ij |
| Entropy term for the ternary mole fraction interaction of the excess Gibbs free energy expression. More... | |
| vector_fp | m_VSE_d_ij |
| Entropy term for the quaternary mole fraction interaction of the excess Gibbs free energy expression. More... | |
| std::vector< size_t > | m_pSpecies_A_ij |
| vector of species indices representing species A in the interaction More... | |
| std::vector< size_t > | m_pSpecies_B_ij |
| vector of species indices representing species B in the interaction More... | |
| int | formMargules_ |
| form of the Margules interaction expression More... | |
| int | formTempModel_ |
| form of the temperature dependence of the Margules interaction expression More... | |
| 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 | readXMLBinarySpecies (XML_Node &xmlBinarySpecies) |
| Process an XML node called "binaryNeutralSpeciesParameters". More... | |
| void | resizeNumInteractions (const size_t num) |
| Resize internal arrays within the object that depend upon the number of binary Margules interaction terms. More... | |
| void | initLengths () |
| Initialize lengths of local variables after all species have been identified. 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_dlnX_diag () const |
| Update the derivative of the log of the activity coefficients wrt log(mole fraction) More... | |
| void | s_update_dlnActCoeff_dlnN_diag () const |
| Update the derivative of the log of the activity coefficients wrt log(moles) - diagonal only. More... | |
| void | s_update_dlnActCoeff_dlnN () const |
| Update the derivative of the log of the activity coefficients wrt log(moles_m) 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... | |
MargulesVPSSTP is a derived class of GibbsExcessVPSSTP that employs the Margules approximation for the excess Gibbs free energy.
MargulesVPSSTP derives from class GibbsExcessVPSSTP which is derived from VPStandardStateTP, and overloads the virtual methods defined there with ones that use expressions appropriate for the Margules Excess Gibbs free energy approximation.
The independent unknowns are pressure, temperature, and mass fraction.
Several concepts are introduced. The first concept is there are temporary variables for holding the species standard state values of Cp, H, S, G, and V at the last temperature and pressure called. These functions are not recalculated if a new call is made using the previous temperature and pressure. Currently, these variables and the calculation method are handled by the VPSSMgr class, for which VPStandardStateTP owns a pointer to.
To support the above functionality, pressure and temperature variables, m_plast_ss and m_tlast_ss, are kept which store the last pressure and temperature used in the evaluation of standard state properties.
This class is usually used for nearly incompressible phases. For those phases, it makes sense to change the equation of state independent variable from density to pressure. The variable m_Pcurrent contains the current value of the pressure within the phase.
All species are defined to have standard states that depend upon both the temperature and the pressure. The Margules approximation assumes symmetric standard states, where all of the standard state assume that the species are in pure component states at the temperature and pressure of the solution. I don't think it prevents, however, some species from being dilute in the solution.
The molar excess Gibbs free energy is given by the following formula which is a sum over interactions i. Each of the interactions are binary interactions involving two of the species in the phase, denoted, Ai and Bi. This is the generalization of the Margules formulation for a phase that has more than 2 species.
\[ G^E = \sum_i \left( H_{Ei} - T S_{Ei} \right) \]
\[ H^E_i = n X_{Ai} X_{Bi} \left( h_{o,i} + h_{1,i} X_{Bi} \right) \]
\[ S^E_i = n X_{Ai} X_{Bi} \left( s_{o,i} + s_{1,i} X_{Bi} \right) \]
where n is the total moles in the solution.
The activity of a species defined in the phase is given by an excess Gibbs free energy formulation.
\[ a_k = \gamma_k X_k \]
where
\[ R T \ln( \gamma_k )= \frac{d(n G^E)}{d(n_k)}\Bigg|_{n_i} \]
Taking the derivatives results in the following expression
\[ R T \ln( \gamma_k )= \sum_i \left( \left( \delta_{Ai,k} X_{Bi} + \delta_{Bi,k} X_{Ai} - X_{Ai} X_{Bi} \right) \left( g^E_{o,i} + g^E_{1,i} X_{Bi} \right) + \left( \delta_{Bi,k} - X_{Bi} \right) X_{Ai} X_{Bi} g^E_{1,i} \right) \]
where \( g^E_{o,i} = h_{o,i} - T s_{o,i} \) and \( g^E_{1,i} = h_{1,i} - T s_{1,i} \) and where \( X_k \) is the mole fraction of species k.
This object inherits from the class VPStandardStateTP. Therefore, the specification and calculation of all standard state and reference state values are handled at that level. Various functional forms for the standard state are permissible. The chemical potential for species k is equal to
\[ \mu_k(T,P) = \mu^o_k(T, P) + R T \ln(\gamma_k X_k) \]
The partial molar entropy for species k is given by the following relation,
\[ \tilde{s}_k(T,P) = s^o_k(T,P) - R \ln( \gamma_k X_k ) - R T \frac{d \ln(\gamma_k) }{dT} \]
The partial molar enthalpy for species k is given by
\[ \tilde{h}_k(T,P) = h^o_k(T,P) - R T^2 \frac{d \ln(\gamma_k)}{dT} \]
The partial molar volume for species k is
\[ \tilde V_k(T,P) = V^o_k(T,P) + R T \frac{d \ln(\gamma_k) }{dP} \]
The partial molar Heat Capacity for species k is
\[ \tilde{C}_{p,k}(T,P) = C^o_{p,k}(T,P) - 2 R T \frac{d \ln( \gamma_k )}{dT} - R T^2 \frac{d^2 \ln(\gamma_k) }{{dT}^2} \]
\( C^a_k\) are defined such that \( a_k = C^a_k / C^s_k, \) where \( C^s_k \) 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. The activity concentration, \( C^a_k \),is given by the following expression.
\[ C^a_k = C^s_k X_k = \frac{P}{R T} X_k \]
The standard concentration for species k is independent of k and equal to
\[ C^s_k = C^s = \frac{P}{R T} \]
For example, a bulk-phase binary gas reaction between species j and k, producing a new gas species l would have the following equation for its rate of progress variable, \( R^1 \), which has units of kmol m-3 s-1.
\[ R^1 = k^1 C_j^a C_k^a = k^1 (C^s a_j) (C^s a_k) \]
where
\[ C_j^a = C^s a_j \mbox{\quad and \quad} C_k^a = C^s a_k \]
\( C_j^a \) is the activity concentration of species j, and \( C_k^a \) is the activity concentration of species k. \( C^s \) is the standard concentration. \( a_j \) is the activity of species j which is equal to the mole fraction of j.
The reverse rate constant can then be obtained from the law of microscopic reversibility and the equilibrium expression for the system.
\[ \frac{a_j a_k}{ a_l} = K_a^{o,1} = \exp(\frac{\mu^o_l - \mu^o_j - \mu^o_k}{R T} ) \]
\( K_a^{o,1} \) is the dimensionless form of the equilibrium constant, associated with the pressure dependent standard states \( \mu^o_l(T,P) \) and their associated activities, \( a_l \), repeated here:
\[ \mu_l(T,P) = \mu^o_l(T, P) + R T \log(a_l) \]
We can switch over to expressing the equilibrium constant in terms of the reference state chemical potentials
\[ K_a^{o,1} = \exp(\frac{\mu^{ref}_l - \mu^{ref}_j - \mu^{ref}_k}{R T} ) * \frac{P_{ref}}{P} \]
The concentration equilibrium constant, \( K_c \), may be obtained by changing over to activity concentrations. When this is done:
\[ \frac{C^a_j C^a_k}{ C^a_l} = C^o K_a^{o,1} = K_c^1 = \exp(\frac{\mu^{ref}_l - \mu^{ref}_j - \mu^{ref}_k}{R T} ) * \frac{P_{ref}}{RT} \]
Kinetics managers will calculate the concentration equilibrium constant, \( K_c \), using the second and third part of the above expression as a definition for the concentration equilibrium constant.
For completeness, the pressure equilibrium constant may be obtained as well
\[ \frac{P_j P_k}{ P_l P_{ref}} = K_p^1 = \exp(\frac{\mu^{ref}_l - \mu^{ref}_j - \mu^{ref}_k}{R T} ) \]
\( K_p \) is the simplest form of the equilibrium constant for ideal gases. However, it isn't necessarily the simplest form of the equilibrium constant for other types of phases; \( K_c \) is used instead because it is completely general.
The reverse rate of progress may be written down as
\[ R^{-1} = k^{-1} C_l^a = k^{-1} (C^o a_l) \]
where we can use the concept of microscopic reversibility to write the reverse rate constant in terms of the forward reate constant and the concentration equilibrium constant, \( K_c \).
\[ k^{-1} = k^1 K^1_c \]
\(k^{-1} \) has units of s-1.
Definition at line 257 of file MargulesVPSSTP.h.
| MargulesVPSSTP | ( | ) |
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 22 of file MargulesVPSSTP.cpp.
Referenced by MargulesVPSSTP::duplMyselfAsThermoPhase().
| MargulesVPSSTP | ( | const std::string & | inputFile, |
| const std::string & | id = "" |
||
| ) |
Construct and initialize a MargulesVPSSTP ThermoPhase object directly from an XML input file.
Working constructors
The two constructors below are the normal way the phase initializes itself. They are shells that call the routine initThermo(), with a reference to the XML database to get the info for the phase.
| 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 29 of file MargulesVPSSTP.cpp.
References ThermoPhase::initThermoFile().
| MargulesVPSSTP | ( | XML_Node & | phaseRef, |
| const std::string & | id = "" |
||
| ) |
Construct and initialize a MargulesVPSSTP 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 37 of file MargulesVPSSTP.cpp.
References Cantera::findXMLPhase(), and Cantera::importPhase().
| MargulesVPSSTP | ( | int | testProb | ) |
Special constructor for a hard-coded problem.
| testProb | Hard-coded value. Only the value of 1 is used. It's for a LiKCl system test to predict the eutectic and liquidus correctly. |
Definition at line 85 of file MargulesVPSSTP.cpp.
References ThermoPhase::initThermoFile(), MargulesVPSSTP::m_HE_b_ij, MargulesVPSSTP::m_HE_c_ij, MargulesVPSSTP::m_HE_d_ij, MargulesVPSSTP::m_pSpecies_A_ij, MargulesVPSSTP::m_pSpecies_B_ij, MargulesVPSSTP::m_SE_b_ij, MargulesVPSSTP::m_SE_c_ij, MargulesVPSSTP::m_SE_d_ij, MargulesVPSSTP::m_VHE_b_ij, MargulesVPSSTP::m_VHE_c_ij, MargulesVPSSTP::m_VHE_d_ij, MargulesVPSSTP::m_VSE_b_ij, MargulesVPSSTP::m_VSE_c_ij, MargulesVPSSTP::m_VSE_d_ij, Cantera::npos, MargulesVPSSTP::numBinaryInteractions_, Phase::speciesIndex(), and Cantera::warn_deprecated().
| MargulesVPSSTP | ( | const MargulesVPSSTP & | b | ) |
Copy constructor.
Note this stuff will not work until the underlying phase has a working copy constructor
| b | class to be copied |
Definition at line 45 of file MargulesVPSSTP.cpp.
References MargulesVPSSTP::operator=().
| MargulesVPSSTP & operator= | ( | const MargulesVPSSTP & | b | ) |
Assignment operator.
| b | class to be copied. |
Definition at line 50 of file MargulesVPSSTP.cpp.
References MargulesVPSSTP::formMargules_, MargulesVPSSTP::formTempModel_, MargulesVPSSTP::m_HE_b_ij, MargulesVPSSTP::m_HE_c_ij, MargulesVPSSTP::m_HE_d_ij, MargulesVPSSTP::m_pSpecies_A_ij, MargulesVPSSTP::m_pSpecies_B_ij, MargulesVPSSTP::m_SE_b_ij, MargulesVPSSTP::m_SE_c_ij, MargulesVPSSTP::m_SE_d_ij, MargulesVPSSTP::m_VHE_b_ij, MargulesVPSSTP::m_VHE_c_ij, MargulesVPSSTP::m_VHE_d_ij, MargulesVPSSTP::m_VSE_b_ij, MargulesVPSSTP::m_VSE_c_ij, MargulesVPSSTP::m_VSE_d_ij, MargulesVPSSTP::numBinaryInteractions_, and GibbsExcessVPSSTP::operator=().
Referenced by MargulesVPSSTP::MargulesVPSSTP().
|
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.
Definition at line 80 of file MargulesVPSSTP.cpp.
References MargulesVPSSTP::MargulesVPSSTP().
|
virtual |
Molar enthalpy. Units: J/kmol.
Reimplemented from ThermoPhase.
Definition at line 197 of file MargulesVPSSTP.cpp.
References MargulesVPSSTP::getPartialMolarEnthalpies(), GibbsExcessVPSSTP::moleFractions_, and Phase::nSpecies().
|
virtual |
Molar entropy. Units: J/kmol.
Reimplemented from ThermoPhase.
Definition at line 209 of file MargulesVPSSTP.cpp.
References MargulesVPSSTP::getPartialMolarEntropies(), GibbsExcessVPSSTP::moleFractions_, and Phase::nSpecies().
|
virtual |
Molar heat capacity at constant pressure. Units: J/kmol/K.
Reimplemented from ThermoPhase.
Definition at line 221 of file MargulesVPSSTP.cpp.
References MargulesVPSSTP::getPartialMolarCp(), GibbsExcessVPSSTP::moleFractions_, and Phase::nSpecies().
Referenced by MargulesVPSSTP::cv_mole().
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Molar heat capacity at constant volume. Units: J/kmol/K.
Reimplemented from ThermoPhase.
Definition at line 233 of file MargulesVPSSTP.cpp.
References MargulesVPSSTP::cp_mole(), and Cantera::GasConstant.
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Get the array of non-dimensional molar-based ln activity coefficients at the current solution temperature, pressure, and solution concentration.
| lnac | Output vector of ln activity coefficients. Length: m_kk. |
Reimplemented from ThermoPhase.
Definition at line 149 of file MargulesVPSSTP.cpp.
References GibbsExcessVPSSTP::lnActCoeff_Scaled_, Phase::m_kk, and MargulesVPSSTP::s_update_lnActCoeff().
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Get the species chemical potentials. Units: J/kmol.
This function returns a vector of chemical potentials of the species in solution at the current temperature, pressure and mole fraction of the solution.
| mu | Output vector of species chemical potentials. Length: m_kk. Units: J/kmol |
Reimplemented from ThermoPhase.
Definition at line 177 of file MargulesVPSSTP.cpp.
References Cantera::GasConstant, VPStandardStateTP::getStandardChemPotentials(), GibbsExcessVPSSTP::lnActCoeff_Scaled_, Phase::m_kk, GibbsExcessVPSSTP::moleFractions_, MargulesVPSSTP::s_update_lnActCoeff(), Cantera::SmallNumber, and Phase::temperature().
Referenced by MargulesVPSSTP::getElectrochemPotentials().
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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.
Definition at line 238 of file MargulesVPSSTP.cpp.
References GibbsExcessVPSSTP::dlnActCoeffdT_Scaled_, Cantera::GasConstant, VPStandardStateTP::getEnthalpy_RT(), Phase::m_kk, MargulesVPSSTP::s_update_dlnActCoeff_dT(), MargulesVPSSTP::s_update_lnActCoeff(), and Phase::temperature().
Referenced by MargulesVPSSTP::enthalpy_mole().
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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.
Definition at line 289 of file MargulesVPSSTP.cpp.
References GibbsExcessVPSSTP::dlnActCoeffdT_Scaled_, Cantera::GasConstant, VPStandardStateTP::getEntropy_R(), GibbsExcessVPSSTP::lnActCoeff_Scaled_, Phase::m_kk, GibbsExcessVPSSTP::moleFractions_, MargulesVPSSTP::s_update_dlnActCoeff_dT(), MargulesVPSSTP::s_update_lnActCoeff(), Cantera::SmallNumber, and Phase::temperature().
Referenced by MargulesVPSSTP::entropy_mole().
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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.
Definition at line 264 of file MargulesVPSSTP.cpp.
References GibbsExcessVPSSTP::d2lnActCoeffdT2_Scaled_, GibbsExcessVPSSTP::dlnActCoeffdT_Scaled_, Cantera::GasConstant, VPStandardStateTP::getCp_R(), Phase::m_kk, MargulesVPSSTP::s_update_dlnActCoeff_dT(), MargulesVPSSTP::s_update_lnActCoeff(), and Phase::temperature().
Referenced by MargulesVPSSTP::cp_mole().
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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.
Definition at line 315 of file MargulesVPSSTP.cpp.
References VPStandardStateTP::getStandardVolumes(), Phase::m_kk, MargulesVPSSTP::m_pSpecies_A_ij, MargulesVPSSTP::m_pSpecies_B_ij, MargulesVPSSTP::m_VHE_b_ij, MargulesVPSSTP::m_VHE_c_ij, MargulesVPSSTP::m_VSE_b_ij, MargulesVPSSTP::m_VSE_c_ij, GibbsExcessVPSSTP::moleFractions_, MargulesVPSSTP::numBinaryInteractions_, and Phase::temperature().
| 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., units = J/kmol |
Definition at line 168 of file MargulesVPSSTP.cpp.
References Phase::charge(), ThermoPhase::electricPotential(), MargulesVPSSTP::getChemPotentials(), and Phase::m_kk.
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Get the array of temperature second 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
| d2lnActCoeffdT2 | Output vector of temperature 2nd derivatives of the log Activity Coefficients. length = m_kk |
Definition at line 471 of file MargulesVPSSTP.cpp.
References GibbsExcessVPSSTP::d2lnActCoeffdT2_Scaled_, Phase::m_kk, and MargulesVPSSTP::s_update_dlnActCoeff_dT().
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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 from GibbsExcessVPSSTP.
Definition at line 463 of file MargulesVPSSTP.cpp.
References GibbsExcessVPSSTP::dlnActCoeffdT_Scaled_, Phase::m_kk, and MargulesVPSSTP::s_update_dlnActCoeff_dT().
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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.
Definition at line 342 of file MargulesVPSSTP.cpp.
References MargulesVPSSTP::initLengths(), and GibbsExcessVPSSTP::initThermo().
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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 MargulesVPSSTP.cpp.
References XML_Node::attrib(), XML_Node::child(), XML_Node::hasChild(), XML_Node::id(), VPStandardStateTP::initThermoXML(), Cantera::lowercase(), XML_Node::name(), XML_Node::nChildren(), and MargulesVPSSTP::readXMLBinarySpecies().
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Get the change in activity coefficients w.r.t.
change in state (temp, mole fraction, etc.) along a line in parameter space or along a line in physical space
| dTds | Input of temperature change along the path |
| dXds | Input vector of changes in mole fraction along the path. length = m_kk Along the path length it must be the case that the mole fractions sum to one. |
| dlnActCoeffds | Output vector of the directional derivatives of the log Activity Coefficients along the path. length = m_kk units are 1/units(s). if s is a physical coordinate then the units are 1/m. |
Reimplemented from ThermoPhase.
Definition at line 479 of file MargulesVPSSTP.cpp.
References GibbsExcessVPSSTP::dlnActCoeffdT_Scaled_, Cantera::GasConstant, MargulesVPSSTP::m_HE_b_ij, MargulesVPSSTP::m_HE_c_ij, Phase::m_kk, MargulesVPSSTP::m_pSpecies_A_ij, MargulesVPSSTP::m_pSpecies_B_ij, MargulesVPSSTP::m_SE_b_ij, MargulesVPSSTP::m_SE_c_ij, GibbsExcessVPSSTP::moleFractions_, MargulesVPSSTP::numBinaryInteractions_, MargulesVPSSTP::s_update_dlnActCoeff_dT(), and Phase::temperature().
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Get the array of log concentration-like derivatives of the log activity coefficients - diagonal component.
This function is a virtual method. For ideal mixtures (unity activity coefficients), this can return zero. Implementations should take the derivative of the logarithm of the activity coefficient with respect to the logarithm of the mole fraction.
units = dimensionless
| dlnActCoeffdlnX_diag | Output vector of the diagonal component of the log(mole fraction) derivatives of the log Activity Coefficients. length = m_kk |
Reimplemented from ThermoPhase.
Definition at line 618 of file MargulesVPSSTP.cpp.
References GibbsExcessVPSSTP::dlnActCoeffdlnX_diag_, Phase::m_kk, and MargulesVPSSTP::s_update_dlnActCoeff_dlnX_diag().
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Get the array of derivatives of the log activity coefficients wrt mole numbers - diagonal only.
This function is a virtual method. For ideal mixtures (unity activity coefficients), this can return zero. Implementations should take the derivative of the logarithm of the activity coefficient with respect to the logarithm of the concentration-like variable (i.e. mole fraction, molality, etc.) that represents the standard state.
units = dimensionless
| dlnActCoeffdlnN_diag | Output vector of the diagonal entries for the log(mole fraction) derivatives of the log Activity Coefficients. length = m_kk |
Reimplemented from VPStandardStateTP.
Definition at line 610 of file MargulesVPSSTP.cpp.
References GibbsExcessVPSSTP::dlnActCoeffdlnN_diag_, Phase::m_kk, and MargulesVPSSTP::s_update_dlnActCoeff_dlnN_diag().
Referenced by LTI_StefanMaxwell_PPN::getMatrixTransProp().
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Get the array of derivatives of the ln activity coefficients with respect to the ln species mole numbers.
Implementations should take the derivative of the logarithm of the activity coefficient with respect to a log of a species mole number (with all other species mole numbers held constant)
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 GibbsExcessVPSSTP.
Definition at line 626 of file MargulesVPSSTP.cpp.
References GibbsExcessVPSSTP::dlnActCoeffdlnN_, Phase::m_kk, and MargulesVPSSTP::s_update_dlnActCoeff_dlnN().
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Process an XML node called "binaryNeutralSpeciesParameters".
This node contains all of the parameters necessary to describe the Margules 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 657 of file MargulesVPSSTP.cpp.
References XML_Node::attrib(), Phase::charge(), XML_Node::child(), Cantera::fp2str(), Cantera::getFloatArray(), Cantera::lowercase(), MargulesVPSSTP::m_HE_b_ij, MargulesVPSSTP::m_HE_c_ij, MargulesVPSSTP::m_pSpecies_A_ij, MargulesVPSSTP::m_pSpecies_B_ij, MargulesVPSSTP::m_SE_b_ij, MargulesVPSSTP::m_SE_c_ij, MargulesVPSSTP::m_VHE_b_ij, MargulesVPSSTP::m_VHE_c_ij, MargulesVPSSTP::m_VSE_b_ij, MargulesVPSSTP::m_VSE_c_ij, XML_Node::name(), XML_Node::nChildren(), Cantera::npos, MargulesVPSSTP::numBinaryInteractions_, MargulesVPSSTP::resizeNumInteractions(), Phase::speciesIndex(), and Phase::speciesName().
Referenced by MargulesVPSSTP::initThermoXML().
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Resize internal arrays within the object that depend upon the number of binary Margules interaction terms.
| num | Number of binary Margules interaction terms |
Definition at line 637 of file MargulesVPSSTP.cpp.
References MargulesVPSSTP::m_HE_b_ij, MargulesVPSSTP::m_HE_c_ij, MargulesVPSSTP::m_HE_d_ij, MargulesVPSSTP::m_pSpecies_A_ij, MargulesVPSSTP::m_pSpecies_B_ij, MargulesVPSSTP::m_SE_b_ij, MargulesVPSSTP::m_SE_c_ij, MargulesVPSSTP::m_SE_d_ij, MargulesVPSSTP::m_VHE_b_ij, MargulesVPSSTP::m_VHE_c_ij, MargulesVPSSTP::m_VHE_d_ij, MargulesVPSSTP::m_VSE_b_ij, MargulesVPSSTP::m_VSE_c_ij, MargulesVPSSTP::m_VSE_d_ij, Cantera::npos, and MargulesVPSSTP::numBinaryInteractions_.
Referenced by MargulesVPSSTP::readXMLBinarySpecies().
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Initialize lengths of local variables after all species have been identified.
Definition at line 348 of file MargulesVPSSTP.cpp.
References GibbsExcessVPSSTP::dlnActCoeffdlnN_, Phase::m_kk, and Array2D::resize().
Referenced by MargulesVPSSTP::initThermo().
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Update the activity coefficients.
This function will be called to update the internally stored natural logarithm of the activity coefficients
Definition at line 411 of file MargulesVPSSTP.cpp.
References Cantera::GasConstant, GibbsExcessVPSSTP::lnActCoeff_Scaled_, MargulesVPSSTP::m_HE_b_ij, MargulesVPSSTP::m_HE_c_ij, Phase::m_kk, MargulesVPSSTP::m_pSpecies_A_ij, MargulesVPSSTP::m_pSpecies_B_ij, MargulesVPSSTP::m_SE_b_ij, MargulesVPSSTP::m_SE_c_ij, GibbsExcessVPSSTP::moleFractions_, MargulesVPSSTP::numBinaryInteractions_, and Phase::temperature().
Referenced by MargulesVPSSTP::getChemPotentials(), MargulesVPSSTP::getLnActivityCoefficients(), MargulesVPSSTP::getPartialMolarCp(), MargulesVPSSTP::getPartialMolarEnthalpies(), and MargulesVPSSTP::getPartialMolarEntropies().
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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 434 of file MargulesVPSSTP.cpp.
References GibbsExcessVPSSTP::d2lnActCoeffdT2_Scaled_, GibbsExcessVPSSTP::dlnActCoeffdT_Scaled_, Cantera::GasConstant, MargulesVPSSTP::m_HE_b_ij, MargulesVPSSTP::m_HE_c_ij, Phase::m_kk, MargulesVPSSTP::m_pSpecies_A_ij, MargulesVPSSTP::m_pSpecies_B_ij, GibbsExcessVPSSTP::moleFractions_, MargulesVPSSTP::numBinaryInteractions_, and Phase::temperature().
Referenced by MargulesVPSSTP::getd2lnActCoeffdT2(), MargulesVPSSTP::getdlnActCoeffds(), MargulesVPSSTP::getdlnActCoeffdT(), MargulesVPSSTP::getPartialMolarCp(), MargulesVPSSTP::getPartialMolarEnthalpies(), and MargulesVPSSTP::getPartialMolarEntropies().
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Update the derivative of the log of the activity coefficients wrt log(mole fraction)
This function will be called to update the internally stored derivative of the natural logarithm of the activity coefficients wrt logarithm of the mole fractions.
Definition at line 589 of file MargulesVPSSTP.cpp.
References GibbsExcessVPSSTP::dlnActCoeffdlnX_diag_, Cantera::GasConstant, MargulesVPSSTP::m_HE_b_ij, MargulesVPSSTP::m_HE_c_ij, Phase::m_kk, MargulesVPSSTP::m_pSpecies_A_ij, MargulesVPSSTP::m_pSpecies_B_ij, MargulesVPSSTP::m_SE_b_ij, MargulesVPSSTP::m_SE_c_ij, GibbsExcessVPSSTP::moleFractions_, MargulesVPSSTP::numBinaryInteractions_, and Phase::temperature().
Referenced by MargulesVPSSTP::getdlnActCoeffdlnX_diag().
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Update the derivative of the log of the activity coefficients wrt log(moles) - diagonal only.
This function will be called to update the internally stored diagonal entries for the derivative of the natural logarithm of the activity coefficients wrt logarithm of the moles.
Definition at line 509 of file MargulesVPSSTP.cpp.
References GibbsExcessVPSSTP::dlnActCoeffdlnN_diag_, Cantera::GasConstant, MargulesVPSSTP::m_HE_b_ij, MargulesVPSSTP::m_HE_c_ij, Phase::m_kk, MargulesVPSSTP::m_pSpecies_A_ij, MargulesVPSSTP::m_pSpecies_B_ij, MargulesVPSSTP::m_SE_b_ij, MargulesVPSSTP::m_SE_c_ij, GibbsExcessVPSSTP::moleFractions_, MargulesVPSSTP::numBinaryInteractions_, and Phase::temperature().
Referenced by MargulesVPSSTP::getdlnActCoeffdlnN_diag().
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Update the derivative of the log of the activity coefficients wrt log(moles_m)
This function will be called to update the internally stored derivative of the natural logarithm of the activity coefficients wrt logarithm of the mole number of species
Definition at line 543 of file MargulesVPSSTP.cpp.
References GibbsExcessVPSSTP::dlnActCoeffdlnN_, Cantera::GasConstant, MargulesVPSSTP::m_HE_b_ij, MargulesVPSSTP::m_HE_c_ij, Phase::m_kk, MargulesVPSSTP::m_pSpecies_A_ij, MargulesVPSSTP::m_pSpecies_B_ij, MargulesVPSSTP::m_SE_b_ij, MargulesVPSSTP::m_SE_c_ij, GibbsExcessVPSSTP::moleFractions_, MargulesVPSSTP::numBinaryInteractions_, Phase::temperature(), and Array2D::zero().
Referenced by MargulesVPSSTP::getdlnActCoeffdlnN().
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number of binary interaction expressions
Definition at line 668 of file MargulesVPSSTP.h.
Referenced by MargulesVPSSTP::getdlnActCoeffds(), MargulesVPSSTP::getPartialMolarVolumes(), MargulesVPSSTP::MargulesVPSSTP(), MargulesVPSSTP::operator=(), MargulesVPSSTP::readXMLBinarySpecies(), MargulesVPSSTP::resizeNumInteractions(), MargulesVPSSTP::s_update_dlnActCoeff_dlnN(), MargulesVPSSTP::s_update_dlnActCoeff_dlnN_diag(), MargulesVPSSTP::s_update_dlnActCoeff_dlnX_diag(), MargulesVPSSTP::s_update_dlnActCoeff_dT(), and MargulesVPSSTP::s_update_lnActCoeff().
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Enthalpy term for the binary mole fraction interaction of the excess Gibbs free energy expression.
Definition at line 672 of file MargulesVPSSTP.h.
Referenced by MargulesVPSSTP::getdlnActCoeffds(), MargulesVPSSTP::MargulesVPSSTP(), MargulesVPSSTP::operator=(), MargulesVPSSTP::readXMLBinarySpecies(), MargulesVPSSTP::resizeNumInteractions(), MargulesVPSSTP::s_update_dlnActCoeff_dlnN(), MargulesVPSSTP::s_update_dlnActCoeff_dlnN_diag(), MargulesVPSSTP::s_update_dlnActCoeff_dlnX_diag(), MargulesVPSSTP::s_update_dlnActCoeff_dT(), and MargulesVPSSTP::s_update_lnActCoeff().
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Enthalpy term for the ternary mole fraction interaction of the excess Gibbs free energy expression.
Definition at line 676 of file MargulesVPSSTP.h.
Referenced by MargulesVPSSTP::getdlnActCoeffds(), MargulesVPSSTP::MargulesVPSSTP(), MargulesVPSSTP::operator=(), MargulesVPSSTP::readXMLBinarySpecies(), MargulesVPSSTP::resizeNumInteractions(), MargulesVPSSTP::s_update_dlnActCoeff_dlnN(), MargulesVPSSTP::s_update_dlnActCoeff_dlnN_diag(), MargulesVPSSTP::s_update_dlnActCoeff_dlnX_diag(), MargulesVPSSTP::s_update_dlnActCoeff_dT(), and MargulesVPSSTP::s_update_lnActCoeff().
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Enthalpy term for the quaternary mole fraction interaction of the excess Gibbs free energy expression.
Definition at line 680 of file MargulesVPSSTP.h.
Referenced by MargulesVPSSTP::MargulesVPSSTP(), MargulesVPSSTP::operator=(), and MargulesVPSSTP::resizeNumInteractions().
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Entropy term for the binary mole fraction interaction of the excess Gibbs free energy expression.
Definition at line 684 of file MargulesVPSSTP.h.
Referenced by MargulesVPSSTP::getdlnActCoeffds(), MargulesVPSSTP::MargulesVPSSTP(), MargulesVPSSTP::operator=(), MargulesVPSSTP::readXMLBinarySpecies(), MargulesVPSSTP::resizeNumInteractions(), MargulesVPSSTP::s_update_dlnActCoeff_dlnN(), MargulesVPSSTP::s_update_dlnActCoeff_dlnN_diag(), MargulesVPSSTP::s_update_dlnActCoeff_dlnX_diag(), and MargulesVPSSTP::s_update_lnActCoeff().
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Entropy term for the ternary mole fraction interaction of the excess Gibbs free energy expression.
Definition at line 688 of file MargulesVPSSTP.h.
Referenced by MargulesVPSSTP::getdlnActCoeffds(), MargulesVPSSTP::MargulesVPSSTP(), MargulesVPSSTP::operator=(), MargulesVPSSTP::readXMLBinarySpecies(), MargulesVPSSTP::resizeNumInteractions(), MargulesVPSSTP::s_update_dlnActCoeff_dlnN(), MargulesVPSSTP::s_update_dlnActCoeff_dlnN_diag(), MargulesVPSSTP::s_update_dlnActCoeff_dlnX_diag(), and MargulesVPSSTP::s_update_lnActCoeff().
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Entropy term for the quaternary mole fraction interaction of the excess Gibbs free energy expression.
Definition at line 692 of file MargulesVPSSTP.h.
Referenced by MargulesVPSSTP::MargulesVPSSTP(), MargulesVPSSTP::operator=(), and MargulesVPSSTP::resizeNumInteractions().
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Enthalpy term for the binary mole fraction interaction of the excess Gibbs free energy expression.
Definition at line 696 of file MargulesVPSSTP.h.
Referenced by MargulesVPSSTP::getPartialMolarVolumes(), MargulesVPSSTP::MargulesVPSSTP(), MargulesVPSSTP::operator=(), MargulesVPSSTP::readXMLBinarySpecies(), and MargulesVPSSTP::resizeNumInteractions().
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Enthalpy term for the ternary mole fraction interaction of the excess Gibbs free energy expression.
Definition at line 700 of file MargulesVPSSTP.h.
Referenced by MargulesVPSSTP::getPartialMolarVolumes(), MargulesVPSSTP::MargulesVPSSTP(), MargulesVPSSTP::operator=(), MargulesVPSSTP::readXMLBinarySpecies(), and MargulesVPSSTP::resizeNumInteractions().
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Enthalpy term for the quaternary mole fraction interaction of the excess Gibbs free energy expression.
Definition at line 704 of file MargulesVPSSTP.h.
Referenced by MargulesVPSSTP::MargulesVPSSTP(), MargulesVPSSTP::operator=(), and MargulesVPSSTP::resizeNumInteractions().
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Entropy term for the binary mole fraction interaction of the excess Gibbs free energy expression.
Definition at line 708 of file MargulesVPSSTP.h.
Referenced by MargulesVPSSTP::getPartialMolarVolumes(), MargulesVPSSTP::MargulesVPSSTP(), MargulesVPSSTP::operator=(), MargulesVPSSTP::readXMLBinarySpecies(), and MargulesVPSSTP::resizeNumInteractions().
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Entropy term for the ternary mole fraction interaction of the excess Gibbs free energy expression.
Definition at line 712 of file MargulesVPSSTP.h.
Referenced by MargulesVPSSTP::getPartialMolarVolumes(), MargulesVPSSTP::MargulesVPSSTP(), MargulesVPSSTP::operator=(), MargulesVPSSTP::readXMLBinarySpecies(), and MargulesVPSSTP::resizeNumInteractions().
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Entropy term for the quaternary mole fraction interaction of the excess Gibbs free energy expression.
Definition at line 716 of file MargulesVPSSTP.h.
Referenced by MargulesVPSSTP::MargulesVPSSTP(), MargulesVPSSTP::operator=(), and MargulesVPSSTP::resizeNumInteractions().
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vector of species indices representing species A in the interaction
Each Margules excess Gibbs free energy term involves two species, A and B. This vector identifies species A.
Definition at line 723 of file MargulesVPSSTP.h.
Referenced by MargulesVPSSTP::getdlnActCoeffds(), MargulesVPSSTP::getPartialMolarVolumes(), MargulesVPSSTP::MargulesVPSSTP(), MargulesVPSSTP::operator=(), MargulesVPSSTP::readXMLBinarySpecies(), MargulesVPSSTP::resizeNumInteractions(), MargulesVPSSTP::s_update_dlnActCoeff_dlnN(), MargulesVPSSTP::s_update_dlnActCoeff_dlnN_diag(), MargulesVPSSTP::s_update_dlnActCoeff_dlnX_diag(), MargulesVPSSTP::s_update_dlnActCoeff_dT(), and MargulesVPSSTP::s_update_lnActCoeff().
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vector of species indices representing species B in the interaction
Each Margules excess Gibbs free energy term involves two species, A and B. This vector identifies species B.
Definition at line 730 of file MargulesVPSSTP.h.
Referenced by MargulesVPSSTP::getdlnActCoeffds(), MargulesVPSSTP::getPartialMolarVolumes(), MargulesVPSSTP::MargulesVPSSTP(), MargulesVPSSTP::operator=(), MargulesVPSSTP::readXMLBinarySpecies(), MargulesVPSSTP::resizeNumInteractions(), MargulesVPSSTP::s_update_dlnActCoeff_dlnN(), MargulesVPSSTP::s_update_dlnActCoeff_dlnN_diag(), MargulesVPSSTP::s_update_dlnActCoeff_dlnX_diag(), MargulesVPSSTP::s_update_dlnActCoeff_dT(), and MargulesVPSSTP::s_update_lnActCoeff().
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form of the Margules interaction expression
Currently there is only one form.
Definition at line 736 of file MargulesVPSSTP.h.
Referenced by MargulesVPSSTP::operator=().
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form of the temperature dependence of the Margules interaction expression
Currently there is only one form -> constant wrt temperature.
Definition at line 742 of file MargulesVPSSTP.h.
Referenced by MargulesVPSSTP::operator=().
1.8.6