Cantera  2.3.0
GibbsExcessVPSSTP Class Reference

#include <GibbsExcessVPSSTP.h>

Inheritance diagram for GibbsExcessVPSSTP:
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Collaboration diagram for GibbsExcessVPSSTP:
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Public Member Functions

Constructors
GibbsExcessVPSSTP ()

GibbsExcessVPSSTP (const GibbsExcessVPSSTP &b)

GibbsExcessVPSSTPoperator= (const GibbsExcessVPSSTP &b)

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

Activities, Standard States, and Activity Concentrations

The activity $$a_k$$ of a species in solution is related to the chemical potential by

$\mu_k = \mu_k^0(T) + \hat R T \log a_k.$

The quantity $$\mu_k^0(T,P)$$ is the chemical potential at unit activity, which depends only on temperature and pressure.

virtual void getActivityConcentrations (doublereal *c) const
This method returns an array of generalized concentrations. More...

virtual doublereal standardConcentration (size_t k=0) const
The standard concentration $$C^0_k$$ used to normalize the generalized concentration. More...

virtual doublereal logStandardConc (size_t k=0) const
Natural logarithm of the standard concentration of the kth species. More...

virtual void getActivities (doublereal *ac) const
Get the array of non-dimensional activities (molality based for this class and classes that derive from it) at the current solution temperature, pressure, and solution concentration. More...

virtual void getActivityCoefficients (doublereal *ac) const
Get the array of non-dimensional molar-based activity coefficients at the current solution temperature, pressure, and solution concentration. More...

virtual void getdlnActCoeffdT (doublereal *dlnActCoeffdT) const
Get the array of temperature derivatives of the log activity coefficients. More...

virtual void getdlnActCoeffdlnN (const size_t ld, doublereal *const dlnActCoeffdlnN)
Get the array of derivatives of the log activity coefficients with respect to the log of the species mole numbers. More...

virtual void getdlnActCoeffdlnX (doublereal *dlnActCoeffdlnX) const
Get the array of log concentration-like derivatives of the log activity coefficients. More...

Public Member Functions inherited from VPStandardStateTP
VPStandardStateTP ()
Constructor. More...

VPStandardStateTP (const VPStandardStateTP &b)

VPStandardStateTPoperator= (const VPStandardStateTP &b)

virtual int standardStateConvention () const
This method returns the convention used in specification of the standard state, of which there are currently two, temperature based, and variable pressure based. More...

virtual void getdlnActCoeffdlnN_diag (doublereal *dlnActCoeffdlnN_diag) const
Get the array of log species mole number derivatives of the log activity coefficients. More...

virtual 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 for the species at their standard states at the current T and P of the solution. More...

virtual void getEnthalpy_RT (doublereal *hrt) const
Get the nondimensional Enthalpy functions for the species at their standard states at the current T and P of the solution. More...

virtual void getEntropy_R (doublereal *sr) const
Get the array of nondimensional Entropy functions for the standard state species at the current T and P of the solution. More...

virtual void getGibbs_RT (doublereal *grt) const
Get the nondimensional Gibbs functions for the species in their standard states at the current T and P of the solution. More...

virtual void getPureGibbs (doublereal *gpure) const
Get the Gibbs functions for the standard state of the species at the current T and P of the solution. More...

virtual void getIntEnergy_RT (doublereal *urt) const
Returns the vector of nondimensional Internal Energies of the standard state species at the current T and P of the solution. More...

virtual void getCp_R (doublereal *cpr) const
Get the nondimensional Heat Capacities at constant pressure for the species standard states at the current T and P of the solution. More...

virtual void getStandardVolumes (doublereal *vol) const
Get the molar volumes of the species standard states at the current T and P of the solution. More...

virtual const vector_fpgetStandardVolumes () const

virtual void setTemperature (const doublereal temp)
Set the temperature of the phase. More...

virtual void setPressure (doublereal p)
Set the internally stored pressure (Pa) at constant temperature and composition. More...

virtual void setState_TP (doublereal T, doublereal pres)
Set the temperature and pressure at the same time. More...

virtual 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 void initThermo ()

virtual void initThermoXML (XML_Node &phaseNode, const std::string &id)
Import and initialize a ThermoPhase object using an XML tree. 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 bool addSpecies (shared_ptr< Species > spec)
Add a Species to this Phase. More...

virtual void getEnthalpy_RT_ref (doublereal *hrt) const

virtual void getGibbs_RT_ref (doublereal *grt) const
Returns the vector of nondimensional Gibbs Free Energies of the reference state at the current temperature of the solution and the reference pressure for the species. More...

virtual void getGibbs_ref (doublereal *g) const
Returns the vector of the Gibbs function of the reference state at the current temperature of the solution and the reference pressure for the species. More...

virtual void getEntropy_R_ref (doublereal *er) const
Returns the vector of nondimensional entropies of the reference state at the current temperature of the solution and the reference pressure for each species. More...

virtual void getCp_R_ref (doublereal *cprt) const
Returns the vector of nondimensional constant pressure heat capacities of the reference state at the current temperature of the solution and reference pressure for each species. More...

virtual void getStandardVolumes_ref (doublereal *vol) const
Get the molar volumes of the species reference states at the current T and P_ref of the solution. More...

Public Member Functions inherited from ThermoPhase
ThermoPhase ()
Constructor. More...

ThermoPhase (const ThermoPhase &right)

ThermoPhaseoperator= (const ThermoPhase &right)

doublereal _RT () const
Return the Gas Constant multiplied by the current temperature. 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 std::string type () const
String indicating the thermodynamic model implemented. 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 size_t k) const
Report the 298 K Heat of Formation of the standard state of one species (J kmol-1) More...

virtual void modifyOneHf298SS (const size_t k, const doublereal Hf298New)
Modify the value of the 298 K Heat of Formation of one species in the phase (J kmol-1) More...

virtual void resetHf298 (const size_t k=npos)
Restore the original heat of formation of one or more species. More...

virtual doublereal maxTemp (size_t k=npos) const
Maximum temperature for which the thermodynamic data for the species are valid. More...

bool chargeNeutralityNecessary () const
Returns the chargeNeutralityNecessity boolean. More...

virtual doublereal enthalpy_mole () const
Molar enthalpy. Units: J/kmol. More...

virtual doublereal intEnergy_mole () const
Molar internal energy. Units: J/kmol. More...

virtual doublereal entropy_mole () const
Molar entropy. Units: J/kmol/K. More...

virtual doublereal gibbs_mole () const
Molar Gibbs function. Units: J/kmol. More...

virtual doublereal cp_mole () const
Molar heat capacity at constant pressure. Units: J/kmol/K. More...

virtual doublereal cv_mole () const
Molar heat capacity at constant volume. Units: J/kmol/K. More...

virtual doublereal isothermalCompressibility () const
Returns the isothermal compressibility. Units: 1/Pa. More...

virtual doublereal thermalExpansionCoeff () const
Return the volumetric thermal expansion coefficient. Units: 1/K. More...

void setElectricPotential (doublereal v)
Set the electric potential of this phase (V). More...

doublereal electricPotential () const
Returns the electric potential of this phase (V). More...

virtual int activityConvention () const
This method returns the convention used in specification of the activities, of which there are currently two, molar- and molality-based conventions. More...

virtual void getLnActivityCoefficients (doublereal *lnac) const
Get the array of non-dimensional molar-based ln activity coefficients at the current solution temperature, pressure, and solution concentration. More...

virtual void getChemPotentials (doublereal *mu) const
Get the species chemical potentials. Units: J/kmol. More...

void getElectrochemPotentials (doublereal *mu) const
Get the species electrochemical potentials. More...

virtual void getPartialMolarEnthalpies (doublereal *hbar) const
Returns an array of partial molar enthalpies for the species in the mixture. More...

virtual void getPartialMolarEntropies (doublereal *sbar) const
Returns an array of partial molar entropies of the species in the solution. More...

virtual void getPartialMolarIntEnergies (doublereal *ubar) const
Return an array of partial molar internal energies for the species in the mixture. More...

virtual void getPartialMolarCp (doublereal *cpbar) const
Return an array of partial molar heat capacities for the species in the mixture. More...

virtual void 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. Units: J/kg. More...

doublereal intEnergy_mass () const
Specific internal energy. Units: J/kg. More...

doublereal entropy_mass () const
Specific entropy. Units: J/kg/K. More...

doublereal gibbs_mass () const
Specific Gibbs function. Units: J/kg. More...

doublereal cp_mass () const
Specific heat at constant pressure. Units: J/kg/K. More...

doublereal cv_mass () const
Specific heat at constant volume. Units: J/kg/K. 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 (double h, double p, double tol=1e-9)
Set the internally stored specific enthalpy (J/kg) and pressure (Pa) of the phase. More...

virtual void setState_UV (double u, double v, double tol=1e-9)
Set the specific internal energy (J/kg) and specific volume (m^3/kg). More...

virtual void setState_SP (double s, double p, double tol=1e-9)
Set the specific entropy (J/kg/K) and pressure (Pa). More...

virtual void setState_SV (double s, double v, double tol=1e-9)
Set the specific entropy (J/kg/K) and specific volume (m^3/kg). More...

virtual void setState_ST (double s, double t, double tol=1e-9)
Set the specific entropy (J/kg/K) and temperature (K). More...

virtual void setState_TV (double t, double v, double tol=1e-9)
Set the temperature (K) and specific volume (m^3/kg). More...

virtual void setState_PV (double p, double v, double tol=1e-9)
Set the pressure (Pa) and specific volume (m^3/kg). More...

virtual void setState_UP (double u, double p, double tol=1e-9)
Set the specific internal energy (J/kg) and pressure (Pa). More...

virtual void setState_VH (double v, double h, double tol=1e-9)
Set the specific volume (m^3/kg) and the specific enthalpy (J/kg) More...

virtual void setState_TH (double t, double h, double tol=1e-9)
Set the temperature (K) and the specific enthalpy (J/kg) More...

virtual void setState_SH (double s, double h, double tol=1e-9)
Set the specific entropy (J/kg/K) and the specific enthalpy (J/kg) More...

virtual void setState_RP (doublereal rho, doublereal p)
Set the density (kg/m**3) and pressure (Pa) at constant composition. More...

virtual void setState_RPX (doublereal rho, doublereal p, const doublereal *x)
Set the density (kg/m**3), pressure (Pa) and mole fractions. More...

virtual void setState_RPX (doublereal rho, doublereal p, const compositionMap &x)
Set the density (kg/m**3), pressure (Pa) and mole fractions. More...

virtual void setState_RPX (doublereal rho, doublereal p, const std::string &x)
Set the density (kg/m**3), pressure (Pa) and mole fractions. More...

virtual void setState_RPY (doublereal rho, doublereal p, const doublereal *y)
Set the density (kg/m**3), pressure (Pa) and mass fractions. More...

virtual void setState_RPY (doublereal rho, doublereal p, const compositionMap &y)
Set the density (kg/m**3), pressure (Pa) and mass fractions. More...

virtual void setState_RPY (doublereal rho, doublereal p, const std::string &y)
Set the density (kg/m**3), pressure (Pa) and mass fractions. 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 bool compatibleWithMultiPhase () const
Indicates whether this phase type can be used with class MultiPhase for equilibrium calculations. 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...

virtual void modifySpecies (size_t k, shared_ptr< Species > spec)
Modify the thermodynamic data associated with a species. 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 (MultiSpeciesThermo *spthermo)
Install a species thermodynamic property manager. More...

virtual MultiSpeciesThermospeciesThermo (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 (XML_Node *phaseNode)
Add in species from Slave phases. More...

virtual void setParameters (int n, doublereal *const c)
Set the equation of state parameters. More...

virtual void getParameters (int &n, doublereal *const c) const
Get the equation of state parameters in a vector. More...

virtual void setParametersFromXML (const XML_Node &eosdata)
Set equation of state parameter values from XML entries. More...

virtual void setStateFromXML (const XML_Node &state)
Set the initial state of the phase to the conditions specified in the state XML element. More...

virtual void getdlnActCoeffds (const doublereal dTds, const doublereal *const dXds, doublereal *dlnActCoeffds) const
Get the change in activity coefficients wrt changes in state (temp, mole fraction, etc) along a line in parameter space or along a line in physical space. More...

virtual void getdlnActCoeffdlnX_diag (doublereal *dlnActCoeffdlnX_diag) const
Get the array of ln mole fraction derivatives of the log activity coefficients - diagonal component only. More...

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

virtual std::string report (bool show_thermo=true, doublereal threshold=-1e-14) const
returns a summary of the state of the phase as a string More...

virtual void reportCSV (std::ofstream &csvFile) const
returns a summary of the state of the phase to a comma separated file. More...

Public Member Functions inherited from Phase
Phase ()
Default constructor. More...

Phase (const Phase &right)

Phaseoperator= (const Phase &right)

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. 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. More...

void checkElementArraySize (size_t mm) const
Check that an array size is at least 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. More...

void checkSpeciesArraySize (size_t kk) const
Check that an array size is at least 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...

compositionMap getMoleFractionsByName (double threshold=0.0) const
Get the mole fractions by name. More...

doublereal moleFraction (size_t k) const
Return the mole fraction of a single species. More...

doublereal moleFraction (const std::string &name) const
Return the mole fraction of a single species. More...

compositionMap getMassFractionsByName (double threshold=0.0) const
Get the mass fractions by name. More...

doublereal massFraction (size_t k) const
Return the mass fraction of a single species. More...

doublereal massFraction (const std::string &name) const
Return the mass fraction of a single species. More...

void getMoleFractions (doublereal *const x) const
Get the species mole fraction vector. More...

virtual void setMoleFractions (const doublereal *const x)
Set the mole fractions to the specified values. More...

virtual void setMoleFractions_NoNorm (const doublereal *const x)
Set the mole fractions to the specified values without normalizing. More...

void getMassFractions (doublereal *const y) const
Get the species mass fractions. More...

const doublereal * massFractions () const
Return a const pointer to the mass fraction array. More...

virtual void setMassFractions (const doublereal *const y)
Set the mass fractions to the specified values and normalize them. More...

virtual void setMassFractions_NoNorm (const doublereal *const y)
Set the mass fractions to the specified values without normalizing. More...

void getConcentrations (doublereal *const c) const
Get the species concentrations (kmol/m^3). More...

doublereal concentration (const size_t k) const
Concentration of species k. More...

virtual void setConcentrations (const doublereal *const conc)
Set the concentrations to the specified values within the phase. More...

virtual void setConcentrationsNoNorm (const double *const conc)
Set the concentrations without ignoring negative concentrations. 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. 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 meanMolecularWeight () const
The mean molecular weight. Units: (kg/kmol) More...

doublereal sum_xlogx () const
Evaluate $$\sum_k X_k \log X_k$$. 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)

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 Member Functions

Mechanical Properties
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...

virtual void invalidateCache ()
Invalidate any cached values which are normally updated only when a change in state is detected. 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...

Partial Molar Properties of the Solution

vector_fp moleFractions_
Storage for the current values of the mole fractions of the species. More...

vector_fp lnActCoeff_Scaled_
Storage for the current values of the activity coefficients of the species. More...

vector_fp 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...

vector_fp 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...

vector_fp 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...

vector_fp 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...

virtual void getPartialMolarVolumes (doublereal *vbar) const
Return an array of partial molar volumes for the species in the mixture. More...

virtual const vector_fpgetPartialMolarVolumesVector () const

virtual bool addSpecies (shared_ptr< Species > spec)

virtual void compositionChanged ()
Apply changes to the state which are needed after the composition changes. More...

double checkMFSum (const doublereal *const x) const
utility routine to check mole fraction sum 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

std::unique_ptr< VPSSMgrm_VPSS_ptr
Pointer to the VPSS manager that calculates all of the standard state info efficiently. More...

std::vector< std::unique_ptr< PDSS > > m_PDSS_storage
Storage for the PDSS objects for the species. More...

Protected Attributes inherited from ThermoPhase
MultiSpeciesThermom_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. Units are Volts. More...

vector_fp m_lambdaRRT
Vector of element potentials. Length equal to number of elements. 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...

vector_fp 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...

Detailed Description

GibbsExcessVPSSTP is a derived class of ThermoPhase that handles variable pressure standard state methods for calculating thermodynamic properties that are further based on expressing the Excess Gibbs free energy as a function of the mole fractions (or pseudo mole fractions) of constituents. This category is the workhorse for describing molten salts, solid-phase mixtures of semiconductors, and mixtures of miscible and semi-miscible compounds.

It includes

• regular solutions
• Margules expansions
• NTRL equation
• Wilson's equation
• UNIQUAC equation of state.

This class adds additional functions onto the ThermoPhase interface that handles the calculation of the excess Gibbs free energy. The ThermoPhase class includes a member function, ThermoPhase::activityConvention() that indicates which convention the activities are based on. The default is to assume activities are based on the molar convention. That default is used here.

All of the Excess Gibbs free energy formulations in this area employ symmetrical formulations.

Chemical potentials of species k, $$\mu_o$$, has the following general format:

$\mu_k = \mu^o_k(T,P) + R T ln( \gamma_k X_k )$

where $$\gamma_k^{\triangle}$$ is a molar based activity coefficient for species $$k$$.

GibbsExcessVPSSTP contains an internal vector with the current mole fraction vector. That's one of its primary usages. In order to keep the mole fraction vector constant, all of the setState functions are redesigned at this layer.

Activity Concentrations: Relationship of ThermoPhase to Kinetics Expressions

As explained in a similar discussion in the ThermoPhase class, the actual units used in kinetics expressions must be specified in the ThermoPhase class for the corresponding species. These units vary with the field of study. Cantera uses the concept of activity concentrations to represent this. Activity concentrations are used directly in the expressions for kinetics. Standard concentrations are used as the multiplicative constant that takes the activity of a species and turns it into an activity concentration. Standard concentrations must not depend on the concentration of the species in the phase.

Here we set a standard for the specification of the standard concentrations for this class and all child classes underneath it. We specify here that the standard concentration is equal to 1 for all species. Therefore, the activities appear directly in kinetics expressions involving species in underlying GibbsExcessVPSSTP phases.

SetState Strategy

All setState functions that set the internal state of the ThermoPhase object are overloaded at this level, so that a current mole fraction vector is maintained within the object.

Definition at line 84 of file GibbsExcessVPSSTP.h.

◆ duplMyselfAsThermoPhase()

 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.

These routines are basically wrappers around the derived copy constructor.

Deprecated:
To be removed after Cantera 2.3 for all classes derived from ThermoPhase.

Reimplemented from VPStandardStateTP.

Definition at line 48 of file GibbsExcessVPSSTP.cpp.

◆ calcDensity()

 void calcDensity ( )
protectedvirtual

Calculate the density of the mixture using the partial molar volumes and mole fractions as input.

The formula for this is

$\rho = \frac{\sum_k{X_k W_k}}{\sum_k{X_k V_k}}$

where $$X_k$$ are the mole fractions, $$W_k$$ are the molecular weights, and $$V_k$$ are the pure species molar volumes.

Note, the basis behind this formula is that in an ideal solution the partial molar volumes are equal to the pure species molar volumes. We have additionally specified in this class that the pure species molar volumes are independent of temperature and pressure.

NOTE: This is a non-virtual function, which is not a member of the ThermoPhase base class.

Reimplemented from VPStandardStateTP.

Reimplemented in IonsFromNeutralVPSSTP.

Definition at line 61 of file GibbsExcessVPSSTP.cpp.

◆ getActivityConcentrations()

 void getActivityConcentrations ( doublereal * c ) const
virtual

This method returns an array of generalized concentrations.

$$C^a_k$$ are defined such that $$a_k = C^a_k / C^0_k,$$ where $$C^0_k$$ is a standard concentration defined below and $$a_k$$ are activities used in the thermodynamic functions. These activity (or generalized) concentrations are used by kinetics manager classes to compute the forward and reverse rates of elementary reactions. Note that they may or may not have units of concentration — they might be partial pressures, mole fractions, or surface coverages, for example.

Parameters
 c Output array of generalized concentrations. The units depend upon the implementation of the reaction rate expressions within the phase.

Reimplemented from ThermoPhase.

Definition at line 73 of file GibbsExcessVPSSTP.cpp.

◆ standardConcentration()

 doublereal standardConcentration ( size_t k = 0 ) const
virtual

The standard concentration $$C^0_k$$ used to normalize the generalized concentration.

In many cases, this quantity will be the same for all species in a phase - for example, for an ideal gas $$C^0_k = P/\hat R T$$. For this reason, this method returns a single value, instead of an array. However, for phases in which the standard concentration is species-specific (e.g. surface species of different sizes), this method may be called with an optional parameter indicating the species.

The standard concentration for defaulted to 1. In other words the activity concentration is assumed to be 1.

Parameters
 k species index. Defaults to zero.

Reimplemented from ThermoPhase.

Definition at line 78 of file GibbsExcessVPSSTP.cpp.

◆ logStandardConc()

 doublereal logStandardConc ( size_t k = 0 ) const
virtual

Natural logarithm of the standard concentration of the kth species.

Parameters
 k index of the species (defaults to zero)

Reimplemented from ThermoPhase.

Definition at line 83 of file GibbsExcessVPSSTP.cpp.

◆ getActivities()

 void getActivities ( doublereal * ac ) const
virtual

Get the array of non-dimensional activities (molality based for this class and classes that derive from it) at the current solution temperature, pressure, and solution concentration.

$a_i^\triangle = \gamma_k^{\triangle} \frac{m_k}{m^\triangle}$

This function must be implemented in derived classes.

Parameters
 ac Output vector of molality-based activities. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 88 of file GibbsExcessVPSSTP.cpp.

◆ getActivityCoefficients()

 void getActivityCoefficients ( doublereal * ac ) const
virtual

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

Parameters
 ac Output vector of activity coefficients. Length: m_kk.

Reimplemented from ThermoPhase.

Reimplemented in PhaseCombo_Interaction, MixedSolventElectrolyte, and IonsFromNeutralVPSSTP.

Definition at line 97 of file GibbsExcessVPSSTP.cpp.

◆ getdlnActCoeffdT()

 virtual void getdlnActCoeffdT ( doublereal * dlnActCoeffdT ) const
inlinevirtual

Get the array of temperature derivatives of the log activity coefficients.

This function is virtual, and first appears in GibbsExcessVPSSTP.

units = 1/Kelvin

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

Reimplemented in PhaseCombo_Interaction, RedlichKisterVPSSTP, MargulesVPSSTP, and MixedSolventElectrolyte.

Definition at line 182 of file GibbsExcessVPSSTP.h.

Referenced by IonsFromNeutralVPSSTP::s_update_dlnActCoeffdT().

◆ getdlnActCoeffdlnN()

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

Get the array of derivatives of the log activity coefficients with respect to the log of the species mole numbers.

Implementations should take the derivative of the logarithm of the activity coefficient with respect to a species log mole number (with all other species mole numbers held constant). The default treatment in the ThermoPhase object is to set this vector to zero.

units = 1 / kmol

dlnActCoeffdlnN[ ld * k + m] will contain the derivative of log act_coeff for the m-th species with respect to the number of moles of the k-th 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 ThermoPhase.

Reimplemented in PhaseCombo_Interaction, RedlichKisterVPSSTP, MargulesVPSSTP, MixedSolventElectrolyte, and IonsFromNeutralVPSSTP.

Definition at line 186 of file GibbsExcessVPSSTP.h.

Referenced by IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN().

◆ getdlnActCoeffdlnX()

 virtual void getdlnActCoeffdlnX ( doublereal * dlnActCoeffdlnX ) const
inlinevirtual

Get the array of log concentration-like derivatives of the log activity coefficients.

This function is a virtual method. For ideal mixtures (unity activity coefficients), this can return zero. Implementations should take the derivative of the logarithm of the activity coefficient with respect to the logarithm of the concentration-like variable (i.e. number of moles in in a unit volume. ) that represents the standard state. This quantity is to be used in conjunction with derivatives of that concentration-like variable when the derivative of the chemical potential is taken.

units = dimensionless

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

Definition at line 207 of file GibbsExcessVPSSTP.h.

◆ getPartialMolarVolumes()

 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 ThermoPhase.

Reimplemented in PhaseCombo_Interaction, RedlichKisterVPSSTP, MargulesVPSSTP, MixedSolventElectrolyte, and MolarityIonicVPSSTP.

Definition at line 113 of file GibbsExcessVPSSTP.cpp.

 bool addSpecies ( shared_ptr< Species > spec )
virtual

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().

Reimplemented from VPStandardStateTP.

Definition at line 134 of file GibbsExcessVPSSTP.cpp.

◆ compositionChanged()

 void compositionChanged ( )
protectedvirtual

Apply changes to the state which are needed after the composition changes.

This function is called after any call to setMassFractions(), setMoleFractions(), or similar. For phases which need to execute a callback after any change to the composition, it should be done by overriding this function rather than overriding all of the composition- setting functions. Derived class implementations of compositionChanged() should call the parent class method as well.

Reimplemented from Phase.

Reimplemented in IonsFromNeutralVPSSTP.

Definition at line 53 of file GibbsExcessVPSSTP.cpp.

Referenced by IonsFromNeutralVPSSTP::compositionChanged().

◆ checkMFSum()

 double checkMFSum ( const doublereal *const x ) const
protected

utility routine to check mole fraction sum

Parameters
 x vector of mole fractions.

Definition at line 124 of file GibbsExcessVPSSTP.cpp.

◆ moleFractions_

 vector_fp moleFractions_
mutableprotected

Storage for the current values of the mole fractions of the species.

This vector is kept up-to-date when the setState functions are called. Therefore, it may be considered to be an independent variable.

Note in order to do this, the setState functions are redefined to always keep this vector current.

Definition at line 247 of file GibbsExcessVPSSTP.h.

◆ lnActCoeff_Scaled_

 vector_fp lnActCoeff_Scaled_
mutableprotected

◆ dlnActCoeffdT_Scaled_

 vector_fp dlnActCoeffdT_Scaled_
mutableprotected

Storage for the current derivative values of the gradients with respect to temperature of the log of the activity coefficients of the species.

Definition at line 255 of file GibbsExcessVPSSTP.h.

◆ d2lnActCoeffdT2_Scaled_

 vector_fp d2lnActCoeffdT2_Scaled_
mutableprotected

Storage for the current derivative values of the gradients with respect to temperature of the log of the activity coefficients of the species.

Definition at line 259 of file GibbsExcessVPSSTP.h.

◆ dlnActCoeffdlnN_diag_

 vector_fp dlnActCoeffdlnN_diag_
mutableprotected

Storage for the current derivative values of the gradients with respect to logarithm of the mole fraction of the log of the activity coefficients of the species.

Definition at line 264 of file GibbsExcessVPSSTP.h.

◆ dlnActCoeffdlnX_diag_

 vector_fp dlnActCoeffdlnX_diag_
mutableprotected

Storage for the current derivative values of the gradients with respect to logarithm of the mole fraction of the log of the activity coefficients of the species.

Definition at line 269 of file GibbsExcessVPSSTP.h.

◆ dlnActCoeffdlnN_

 Array2D dlnActCoeffdlnN_
mutableprotected

Storage for the current derivative values of the gradients with respect to logarithm of the species mole number of the log of the activity coefficients of the species.

dlnActCoeffdlnN_(k, m) is the derivative of ln(gamma_k) wrt ln mole number of species m

Definition at line 278 of file GibbsExcessVPSSTP.h.

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