Cantera  2.2.1
RedlichKisterVPSSTP Class Reference

RedlichKisterVPSSTP is a derived class of GibbsExcessVPSSTP that employs the Redlich-Kister approximation for the excess Gibbs free energy. More...

#include <RedlichKisterVPSSTP.h>

Inheritance diagram for RedlichKisterVPSSTP:
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Collaboration diagram for RedlichKisterVPSSTP:
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## Public Member Functions

RedlichKisterVPSSTP ()
Constructor. More...

RedlichKisterVPSSTP (const std::string &inputFile, const std::string &id="")
Construct and initialize a RedlichKisterVPSSTP ThermoPhase object directly from an XML input file. More...

RedlichKisterVPSSTP (XML_Node &phaseRef, const std::string &id="")
Construct and initialize a RedlichKisterVPSSTP ThermoPhase object directly from an XML database. More...

RedlichKisterVPSSTP (int testProb)
Special constructor for a hard-coded problem. More...

RedlichKisterVPSSTP (const RedlichKisterVPSSTP &b)
Copy constructor. More...

RedlichKisterVPSSTPoperator= (const RedlichKisterVPSSTP &b)
Assignment operator. More...

virtual ThermoPhaseduplMyselfAsThermoPhase () const
Duplication routine for objects which inherit from ThermoPhase. More...

void Vint (double &VintOut, double &voltsOut)
Utility routine that calculates a literature expression. 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...

GibbsExcessVPSSTPoperator= (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_fpgetPartialMolarVolumesVector () 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...

VPStandardStateTPoperator= (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_fpgetStandardVolumes () 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...

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...

VPSSMgrprovideVPSSMgr ()
Return a pointer to the VPSSMgr for this phase. More...

void createInstallPDSS (size_t k, const XML_Node &s, const XML_Node *phaseNode_ptr)

PDSSprovidePDSS (size_t k)

const PDSSprovidePDSS (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...

ThermoPhaseoperator= (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 SpeciesThermospeciesThermo (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...

Phaseoperator= (const Phase &right)
Assignment operator. More...

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Add an element, checking for uniqueness The uniqueness is checked by comparing the string symbol. More...

Add all elements referenced in an XML_Node tree. More...

void freezeElements ()

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

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

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

Set behavior when adding a species containing undefined elements to add those elements to the phase. More...

void throwUndefinedElements ()
Set the behavior when adding a species containing undefined elements to throw an exception. More...

## Protected Attributes

size_t numBinaryInteractions_
number of binary interaction expressions 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...

std::vector< size_t > m_N_ij
Vector of the length of the polynomial for the interaction. More...

std::vector< vector_fpm_HE_m_ij
Enthalpy term for the binary mole fraction interaction of the excess Gibbs free energy expression. More...

std::vector< vector_fpm_SE_m_ij
Entropy term for the binary mole fraction interaction of the excess Gibbs free energy expression. More...

int formRedlichKister_
form of the RedlichKister interaction expression More...

int formTempModel_
form of the temperature dependence of the Redlich-Kister interaction expression More...

Array2D dlnActCoeff_dX_
Two dimensional array of derivatives of activity coefficients wrt mole fractions. 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

VPSSMgrm_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
SpeciesThermom_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

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 Redlich-Kister 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_dX_ () const
Internal routine that calculates the derivative of the activity coefficients wrt the mole fractions. More...

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
Updates the standard state thermodynamic functions at the current T and P of the solution. More...

const vector_fpGibbs_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...

## Detailed Description

RedlichKisterVPSSTP is a derived class of GibbsExcessVPSSTP that employs the Redlich-Kister approximation for the excess Gibbs free energy.

RedlichKisterVPSSTP derives from class GibbsExcessVPSSTP which is derived from VPStandardStateTP, and overloads the virtual methods defined there with ones that use expressions appropriate for the Redlich Kister 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.

## Specification of Species Standard State Properties

All species are defined to have standard states that depend upon both the temperature and the pressure. The Redlich-Kister 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.

## Specification of Solution Thermodynamic Properties

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 Redlich-Kister formulation for a phase that has more than 2 species.

$G^E = \sum_{i} G^E_{i}$

where

$G^E_{i} = n X_{Ai} X_{Bi} \sum_m \left( A^{i}_m {\left( X_{Ai} - X_{Bi} \right)}^m \right)$

and where we can break down the Gibbs free energy contributions into enthalpy and entropy contributions

$H^E_i = n X_{Ai} X_{Bi} \sum_m \left( H^{i}_m {\left( X_{Ai} - X_{Bi} \right)}^m \right)$

$S^E_i = n X_{Ai} X_{Bi} \sum_m \left( S^{i}_m {\left( X_{Ai} - X_{Bi} \right)}^m \right)$

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

$R T \ln( \gamma_k )= \sum_i \delta_{Ai,k} (1 - X_{Ai}) X_{Bi} \sum_m \left( A^{i}_m {\left( X_{Ai} - X_{Bi} \right)}^m \right) + \sum_i \delta_{Ai,k} X_{Ai} X_{Bi} \sum_m \left( A^{i}_0 + A^{i}_m {\left( X_{Ai} - X_{Bi} \right)}^{m-1} (1 - X_{Ai} + X_{Bi}) \right)$

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

$\tilde{C}_{p,k}(T,P) = C^o_{p,k}(T,P) - 2 R T \frac{d \ln( \gamma_k )}{dT} - R T^2 \frac{d^2 \ln(\gamma_k) }{{dT}^2}$

## Application within Kinetics Managers

$$C^a_k$$ 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 259 of file RedlichKisterVPSSTP.h.

## Constructor & Destructor Documentation

 RedlichKisterVPSSTP ( )

Constructor.

This doesn't do much more than initialize constants with default values.

Definition at line 24 of file RedlichKisterVPSSTP.cpp.

Referenced by RedlichKisterVPSSTP::duplMyselfAsThermoPhase().

 RedlichKisterVPSSTP ( const std::string & inputFile, const std::string & id = "" )

Construct and initialize a RedlichKisterVPSSTP ThermoPhase object directly from an XML input file.

Parameters
 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 31 of file RedlichKisterVPSSTP.cpp.

References ThermoPhase::initThermoFile().

 RedlichKisterVPSSTP ( XML_Node & phaseRef, const std::string & id = "" )

Construct and initialize a RedlichKisterVPSSTP ThermoPhase object directly from an XML database.

Parameters
 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 40 of file RedlichKisterVPSSTP.cpp.

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

 RedlichKisterVPSSTP ( int testProb )

Special constructor for a hard-coded problem.

Parameters
 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.
Deprecated:
To be removed after Cantera 2.2.

Definition at line 49 of file RedlichKisterVPSSTP.cpp.

 RedlichKisterVPSSTP ( const RedlichKisterVPSSTP & b )

Copy constructor.

Parameters
 b class to be copied

Definition at line 92 of file RedlichKisterVPSSTP.cpp.

References RedlichKisterVPSSTP::operator=().

## Member Function Documentation

 RedlichKisterVPSSTP & operator= ( const RedlichKisterVPSSTP & b )

Assignment operator.

Parameters
 b class to be copied.

Definition at line 100 of file RedlichKisterVPSSTP.cpp.

Referenced by RedlichKisterVPSSTP::RedlichKisterVPSSTP().

 ThermoPhase * duplMyselfAsThermoPhase ( ) const
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 121 of file RedlichKisterVPSSTP.cpp.

References RedlichKisterVPSSTP::RedlichKisterVPSSTP().

 doublereal enthalpy_mole ( ) const
virtual

Molar enthalpy. Units: J/kmol.

Reimplemented from ThermoPhase.

Definition at line 179 of file RedlichKisterVPSSTP.cpp.

 doublereal entropy_mole ( ) const
virtual

Molar entropy. Units: J/kmol.

Reimplemented from ThermoPhase.

Definition at line 190 of file RedlichKisterVPSSTP.cpp.

 doublereal cp_mole ( ) const
virtual

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

Reimplemented from ThermoPhase.

Definition at line 201 of file RedlichKisterVPSSTP.cpp.

Referenced by RedlichKisterVPSSTP::cv_mole().

 doublereal cv_mole ( ) const
virtual

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

Reimplemented from ThermoPhase.

Definition at line 212 of file RedlichKisterVPSSTP.cpp.

References RedlichKisterVPSSTP::cp_mole(), and Cantera::GasConstant.

 void getLnActivityCoefficients ( doublereal * lnac ) const
virtual

Get the array of non-dimensional molar-based ln activity coefficients at the current solution temperature, pressure, and solution concentration.

Parameters
 lnac Output vector of ln activity coefficients. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 130 of file RedlichKisterVPSSTP.cpp.

 void getChemPotentials ( doublereal * mu ) const
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.

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

Reimplemented from ThermoPhase.

Definition at line 158 of file RedlichKisterVPSSTP.cpp.

Referenced by RedlichKisterVPSSTP::getElectrochemPotentials().

 void getPartialMolarEnthalpies ( doublereal * hbar ) const
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

$\bar h_k(T,P) = h^o_k(T,P) - R T^2 \frac{d \ln(\gamma_k)}{dT}$

Parameters
 hbar Vector of returned partial molar enthalpies (length m_kk, units = J/kmol)

Reimplemented from ThermoPhase.

Definition at line 217 of file RedlichKisterVPSSTP.cpp.

Referenced by RedlichKisterVPSSTP::enthalpy_mole().

 void getPartialMolarEntropies ( doublereal * sbar ) const
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

$\bar s_k(T,P) = s^o_k(T,P) - R T^2 \frac{d \ln(\gamma_k)}{dT} - R \ln( \gamma_k X_k) - R T \frac{d \ln(\gamma_k) }{dT}$

Parameters
 sbar Vector of returned partial molar entropies (length m_kk, units = J/kmol/K)

Reimplemented from ThermoPhase.

Definition at line 266 of file RedlichKisterVPSSTP.cpp.

Referenced by RedlichKisterVPSSTP::entropy_mole().

 void getPartialMolarCp ( doublereal * cpbar ) const
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

$??????????????? \bar s_k(T,P) = s^o_k(T,P) - R T^2 \frac{d \ln(\gamma_k)}{dT} - R \ln( \gamma_k X_k) - R T \frac{d \ln(\gamma_k) }{dT} ???????????????$

Parameters
 cpbar Vector of returned partial molar heat capacities (length m_kk, units = J/kmol/K)

Reimplemented from ThermoPhase.

Definition at line 241 of file RedlichKisterVPSSTP.cpp.

Referenced by RedlichKisterVPSSTP::cp_mole().

 void getPartialMolarVolumes ( doublereal * vbar ) const
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.

Parameters
 vbar Output vector of species partial molar volumes. Length = m_kk. units are m^3/kmol.

Reimplemented from GibbsExcessVPSSTP.

Definition at line 292 of file RedlichKisterVPSSTP.cpp.

References VPStandardStateTP::getStandardVolumes(), and Phase::m_kk.

 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

Parameters
 mu output vector containing the species electrochemical potentials. Length: m_kk., units = J/kmol

Definition at line 149 of file RedlichKisterVPSSTP.cpp.

 void getd2lnActCoeffdT2 ( doublereal * d2lnActCoeffdT2 ) const
virtual

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

Parameters
 d2lnActCoeffdT2 Output vector of temperature 2nd derivatives of the log Activity Coefficients. length = m_kk

Definition at line 482 of file RedlichKisterVPSSTP.cpp.

 void getdlnActCoeffdT ( doublereal * dlnActCoeffdT ) const
virtual

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

Parameters
 dlnActCoeffdT Output vector of temperature derivatives of the log Activity Coefficients. length = m_kk

Reimplemented from GibbsExcessVPSSTP.

Definition at line 474 of file RedlichKisterVPSSTP.cpp.

 void initThermo ( )
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.

Definition at line 304 of file RedlichKisterVPSSTP.cpp.

 void initThermoXML ( XML_Node & phaseNode, const std::string & id )
virtual

Import and initialize a ThermoPhase object.

Parameters
 phaseNode This object must be the phase node of a complete XML tree description of the phase, including all of the species data. In other words while "phase" must point to an XML phase object, it must have sibling nodes "speciesData" that describe the species in the phase. id ID of the phase. If nonnull, a check is done to see if phaseNode is pointing to the phase with the correct id.

Reimplemented from VPStandardStateTP.

Definition at line 315 of file RedlichKisterVPSSTP.cpp.

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

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

Parameters
 dTds Input of temperature change along the path dXds Input vector of changes in mole fraction along the path. length = m_kk Along the path length it must be the case that the mole fractions sum to one. dlnActCoeffds Output vector of the directional derivatives of the log Activity Coefficients along the path. length = m_kk units are 1/units(s). if s is a physical coordinate then the units are 1/m.

Reimplemented from ThermoPhase.

Definition at line 560 of file RedlichKisterVPSSTP.cpp.

 void getdlnActCoeffdlnX_diag ( doublereal * dlnActCoeffdlnX_diag ) const
virtual

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

Parameters
 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 584 of file RedlichKisterVPSSTP.cpp.

 void getdlnActCoeffdlnN_diag ( doublereal * dlnActCoeffdlnN_diag ) const
virtual

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

Parameters
 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 573 of file RedlichKisterVPSSTP.cpp.

 void getdlnActCoeffdlnN ( const size_t ld, doublereal *const dlnActCoeffdlnN )
virtual

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.

$\frac{d \ln(\gamma_m) }{d \ln( n_k ) }\Bigg|_{n_i}$

Parameters
 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 592 of file RedlichKisterVPSSTP.cpp.

 void readXMLBinarySpecies ( XML_Node & xmlBinarySpecies )
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.

Parameters
 xmlBinarySpecies Reference to the XML_Node named "binaryNeutralSpeciesParameters" containing the binary interaction

Definition at line 614 of file RedlichKisterVPSSTP.cpp.

Referenced by RedlichKisterVPSSTP::initThermoXML().

 void resizeNumInteractions ( const size_t num )
private

Resize internal arrays within the object that depend upon the number of binary Redlich-Kister interaction terms.

Parameters
 num Number of binary Redlich-Kister interaction terms

Definition at line 603 of file RedlichKisterVPSSTP.cpp.

 void initLengths ( )
private

Initialize lengths of local variables after all species have been identified.

Definition at line 310 of file RedlichKisterVPSSTP.cpp.

References GibbsExcessVPSSTP::dlnActCoeffdlnN_, Phase::m_kk, and Array2D::resize().

Referenced by RedlichKisterVPSSTP::initThermo().

 void s_update_lnActCoeff ( ) const
private

Update the activity coefficients.

This function will be called to update the internally stored natural logarithm of the activity coefficients

Definition at line 366 of file RedlichKisterVPSSTP.cpp.

 void s_update_dlnActCoeff_dT ( ) const
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 431 of file RedlichKisterVPSSTP.cpp.

 void s_update_dlnActCoeff_dX_ ( ) const
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 490 of file RedlichKisterVPSSTP.cpp.

 void Vint ( double & VintOut, double & voltsOut )

Utility routine that calculates a literature expression.

Parameters
 VintOut Output contribution to the voltage corresponding to nonideal term voltsOut Output contribution to the voltage corresponding to nonideal term and mf term

Definition at line 693 of file RedlichKisterVPSSTP.cpp.

## Member Data Documentation

 size_t numBinaryInteractions_
protected

number of binary interaction expressions

Definition at line 647 of file RedlichKisterVPSSTP.h.

 std::vector m_pSpecies_A_ij
protected

vector of species indices representing species A in the interaction

Each Redlich-Kister excess Gibbs free energy term involves two species, A and B. This vector identifies species A.

Definition at line 654 of file RedlichKisterVPSSTP.h.

 std::vector m_pSpecies_B_ij
protected

vector of species indices representing species B in the interaction

Each Redlich-Kister excess Gibbs free energy term involves two species, A and B. This vector identifies species B.

Definition at line 661 of file RedlichKisterVPSSTP.h.

 std::vector m_N_ij
protected

Vector of the length of the polynomial for the interaction.

Definition at line 664 of file RedlichKisterVPSSTP.h.

 std::vector< vector_fp> m_HE_m_ij
mutableprotected

Enthalpy term for the binary mole fraction interaction of the excess Gibbs free energy expression.

Definition at line 668 of file RedlichKisterVPSSTP.h.

 std::vector< vector_fp> m_SE_m_ij
mutableprotected

Entropy term for the binary mole fraction interaction of the excess Gibbs free energy expression.

Definition at line 672 of file RedlichKisterVPSSTP.h.

 int formRedlichKister_
protected

form of the RedlichKister interaction expression

Currently there is only one form.

Definition at line 678 of file RedlichKisterVPSSTP.h.

Referenced by RedlichKisterVPSSTP::operator=().

 int formTempModel_
protected

form of the temperature dependence of the Redlich-Kister interaction expression

Currently there is only one form -> constant wrt temperature.

Definition at line 684 of file RedlichKisterVPSSTP.h.

Referenced by RedlichKisterVPSSTP::operator=().

 Array2D dlnActCoeff_dX_
mutableprotected

Two dimensional array of derivatives of activity coefficients wrt mole fractions.

Definition at line 687 of file RedlichKisterVPSSTP.h.

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