Cantera  2.2.1

Class MaskellSolidSolnPhase represents a condensed phase non-ideal solution with 2 species following the thermodynamic model described in Maskell, Shaw, and Tye, Manganese Dioxide Electrode – IX, Electrochimica Acta 28(2) pp 231-235, 1983. More...

#include <MaskellSolidSolnPhase.h>

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## Public Member Functions

Copy Constructor. More...

Assignment operator. More...

virtual ThermoPhaseduplMyselfAsThermoPhase () const

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

virtual doublereal standardConcentration (size_t k=0) const
Return the standard concentration for the kth species. More...

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

Molar Thermodynamic Properties of the Solution
virtual doublereal enthalpy_mole () const
Molar enthalpy of the solution. More...

virtual doublereal entropy_mole () const
Molar entropy of the solution. More...

Mechanical Equation of State Properties

Molar heat capacity at constant pressure of the solution.

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

In this equation of state implementation, the density is a function only of the mole fractions. Therefore, it can't be an independent variable. Instead, the pressure is used as the independent variable. Functions which try to set the thermodynamic state by calling setDensity() may cause an exception to be thrown.

virtual doublereal pressure () const
Pressure. More...

virtual void setPressure (doublereal p)
Set the pressure at constant temperature. More...

virtual void setDensity (const doublereal rho)
Overwritten setDensity() function is necessary because the density is not an independent variable. More...

virtual void calcDensity ()
Calculate the density of the mixture using the partial molar volumes and mole fractions as input. More...

virtual void setMolarDensity (const doublereal rho)
Overwritten setMolarDensity() function is necessary because the density is not an independent variable. More...

Chemical Potentials and Activities
virtual void getActivityCoefficients (doublereal *ac) const
Get the array of species activity coefficients. More...

virtual void getChemPotentials (doublereal *mu) const
Get the species chemical potentials. More...

virtual void getChemPotentials_RT (doublereal *mu) const
Get the array of non-dimensional species solution chemical potentials at the current T and P. More...

Partial Molar Properties of the Solution
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 getPartialMolarCp (doublereal *cpbar) const
Returns an array of partial molar Heat Capacities at constant pressure of the species in the solution. More...

virtual void getPartialMolarVolumes (doublereal *vbar) const
returns an array of partial molar volumes of the species in 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 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...

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

void set_h_mix (const doublereal hmix)

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...

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

void getChemPotentials_RT (doublereal *mu) const
Get the array of non-dimensional species chemical potentials. More...

virtual void 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...

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

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

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

virtual doublereal cv_vib (int, double) const

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

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

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

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

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

virtual void getUnitsStandardConc (double *uA, int k=0, int sizeUA=6) const
Returns the units of the standard and generalized concentrations. More...

virtual void getActivities (doublereal *a) const
Get the array of non-dimensional activities at the current solution temperature, pressure, and solution concentration. 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...

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 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 (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 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...

virtual void setMoleFractions (const doublereal *const x)
Set the mole fractions to the specified values There is no restriction on the sum of the mole fraction vector. 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...

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...

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...

## Private Member Functions

void _updateThermo () const
Function to call through to m_spthermo->update and fill m_h0_RT, m_cp0_R, m_g0_RT, m_s0_R. More...

doublereal s () const

doublereal fm (const doublereal r) const

doublereal p (const doublereal r) const

## Private Attributes

doublereal m_Pcurrent
m_Pcurrent = The current pressure Since the density isn't a function of pressure, but only of the mole fractions, we need to independently specify the pressure. More...

vector_fp m_h0_RT
Vector containing the species reference enthalpies at T = m_tlast. More...

vector_fp m_cp0_R
Vector containing the species reference constant pressure heat capacities at T = m_tlast. More...

vector_fp m_g0_RT
Vector containing the species reference Gibbs functions at T = m_tlast. More...

vector_fp m_s0_R
Vector containing the species reference entropies at T = m_tlast. More...

doublereal h_mixing
Value of the enthalpy change on mixing due to protons changing from type B to type A configurations. More...

int product_species_index
Index of the species whose mole fraction defines the extent of reduction r. More...

int reactant_species_index

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 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...

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...

## Detailed Description

Class MaskellSolidSolnPhase represents a condensed phase non-ideal solution with 2 species following the thermodynamic model described in Maskell, Shaw, and Tye, Manganese Dioxide Electrode – IX, Electrochimica Acta 28(2) pp 231-235, 1983.

Definition at line 30 of file MaskellSolidSolnPhase.h.

## Constructor & Destructor Documentation

Copy Constructor.

Definition at line 34 of file MaskellSolidSolnPhase.cpp.

## Member Function Documentation

Assignment operator.

Definition at line 48 of file MaskellSolidSolnPhase.cpp.

References VPStandardStateTP::operator=().

 ThermoPhase * duplMyselfAsThermoPhase ( ) const
virtual

Base Class Duplication Function

Given a pointer to ThermoPhase, this function can duplicate the object.

Reimplemented from VPStandardStateTP.

Definition at line 56 of file MaskellSolidSolnPhase.cpp.

 void getActivityConcentrations ( doublereal * c ) const
virtual

This method returns the array of generalized concentrations.

The generalized concentrations are used in the evaluation of the rates of progress for reactions involving species in this phase. The generalized concentration divided by the standard concentration is also equal to the activity of species.

Parameters
 c Pointer to array of doubles of length m_kk, which on exit will contain the generalized concentrations.

Reimplemented from ThermoPhase.

Definition at line 61 of file MaskellSolidSolnPhase.cpp.

 virtual doublereal standardConcentration ( size_t k = 0 ) const
inlinevirtual

Return the standard concentration for the kth species.

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

Parameters
 k Species number: this is an optional parameter,

Reimplemented from ThermoPhase.

Definition at line 68 of file MaskellSolidSolnPhase.h.

 virtual doublereal logStandardConc ( size_t k = 0 ) const
inlinevirtual

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 74 of file MaskellSolidSolnPhase.h.

 doublereal enthalpy_mole ( ) const
virtual

Molar enthalpy of the solution.

Units: J/kmol.

Reimplemented from ThermoPhase.

Definition at line 72 of file MaskellSolidSolnPhase.cpp.

 doublereal entropy_mole ( ) const
virtual

Molar entropy of the solution.

Units: J/kmol/K.

Reimplemented from ThermoPhase.

Definition at line 86 of file MaskellSolidSolnPhase.cpp.

 virtual doublereal pressure ( ) const
inlinevirtual

Pressure.

Units: Pa. For this incompressible system, we return the internally stored independent value of the pressure.

Reimplemented from ThermoPhase.

Definition at line 119 of file MaskellSolidSolnPhase.h.

 void setPressure ( doublereal p )
virtual

Set the pressure at constant temperature.

Units: Pa. This method sets a constant within the object. The mass density is not a function of pressure.

Parameters
 p Input Pressure (Pa)

Reimplemented from VPStandardStateTP.

Definition at line 128 of file MaskellSolidSolnPhase.cpp.

 void setDensity ( const doublereal rho )
virtual

Overwritten setDensity() function is necessary because the density is not an independent variable.

This function will now throw an error condition

May have to adjust the strategy here to make the eos for these materials slightly compressible, in order to create a condition where the density is a function of the pressure.

Parameters
 rho Input density

Reimplemented from Phase.

Definition at line 100 of file MaskellSolidSolnPhase.cpp.

References Phase::density().

 void calcDensity ( )
virtual

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

The formula for this is

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

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

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

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

Reimplemented from VPStandardStateTP.

Definition at line 115 of file MaskellSolidSolnPhase.cpp.

 void setMolarDensity ( const doublereal rho )
virtual

Overwritten setMolarDensity() function is necessary because the density is not an independent variable.

This function will now throw an error condition.

Parameters
 rho Input Density

Reimplemented from Phase.

Definition at line 133 of file MaskellSolidSolnPhase.cpp.

 void getActivityCoefficients ( doublereal * ac ) const
virtual

Get the array of species activity coefficients.

Parameters
 ac output vector of activity coefficients. Length: m_kk

Reimplemented from ThermoPhase.

Definition at line 143 of file MaskellSolidSolnPhase.cpp.

 void getChemPotentials ( doublereal * mu ) const
virtual

Get the species chemical potentials.

Units: J/kmol.

Parameters
 mu Output vector of chemical potentials.

Reimplemented from ThermoPhase.

Definition at line 163 of file MaskellSolidSolnPhase.cpp.

 void getChemPotentials_RT ( doublereal * mu ) const
virtual

Get the array of non-dimensional species solution chemical potentials at the current T and P.

Parameters
 mu Output vector of dimensionless chemical potentials. Length = m_kk.

Reimplemented from ThermoPhase.

Definition at line 178 of file MaskellSolidSolnPhase.cpp.

 void getPartialMolarEnthalpies ( doublereal * hbar ) const
virtual

Returns an array of partial molar enthalpies for the species in the mixture.

Units (J/kmol)

Parameters
 hbar Output vector containing partial molar enthalpies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 191 of file MaskellSolidSolnPhase.cpp.

 void getPartialMolarEntropies ( doublereal * sbar ) const
virtual

Returns an array of partial molar entropies of the species in the solution.

Units: J/kmol/K.

Parameters
 sbar Output vector containing partial molar entropies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 196 of file MaskellSolidSolnPhase.cpp.

 void getPartialMolarCp ( doublereal * cpbar ) const
virtual

Returns an array of partial molar Heat Capacities at constant pressure of the species in the solution.

Units: J/kmol/K.

Parameters
 cpbar Output vector of partial heat capacities. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 201 of file MaskellSolidSolnPhase.cpp.

 void getPartialMolarVolumes ( doublereal * vbar ) const
virtual

returns an array of partial molar volumes of the species in the solution.

Units: m^3 kmol-1.

Parameters
 vbar Output vector of partial molar volumes. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 206 of file MaskellSolidSolnPhase.cpp.

References VPStandardStateTP::getStandardVolumes().

 void getPureGibbs ( doublereal * gpure ) const
virtual

Get the Gibbs functions for the standard state of the species at the current T and P of the solution.

Units are Joules/kmol

Parameters
 gpure Output vector of standard state Gibbs free energies Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 211 of file MaskellSolidSolnPhase.cpp.

 void getStandardChemPotentials ( doublereal * mu ) const
virtual

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.

These are the standard state chemical potentials $$\mu^0_k(T,P)$$. The values are evaluated at the current temperature and pressure of the solution

Parameters
 mu Output vector of chemical potentials. Length: m_kk.

Reimplemented from VPStandardStateTP.

Definition at line 220 of file MaskellSolidSolnPhase.cpp.

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

Import and initialize a ThermoPhase object using an XML tree. Here we read extra information about the XML description of a phase. Regular information about elements and species and their reference state thermodynamic information have already been read at this point. For example, we do not need to call this function for ideal gas equations of state. This function is called from importPhase() after the elements and the species are initialized with default ideal solution level data.

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 229 of file MaskellSolidSolnPhase.cpp.

 void _updateThermo ( ) const
private

Function to call through to m_spthermo->update and fill m_h0_RT, m_cp0_R, m_g0_RT, m_s0_R.

Definition at line 290 of file MaskellSolidSolnPhase.cpp.

## Member Data Documentation

 doublereal m_Pcurrent
private

m_Pcurrent = The current pressure Since the density isn't a function of pressure, but only of the mole fractions, we need to independently specify the pressure.

Definition at line 281 of file MaskellSolidSolnPhase.h.

 vector_fp m_h0_RT
mutableprivate

Vector containing the species reference enthalpies at T = m_tlast.

Definition at line 290 of file MaskellSolidSolnPhase.h.

 vector_fp m_cp0_R
mutableprivate

Vector containing the species reference constant pressure heat capacities at T = m_tlast.

Definition at line 296 of file MaskellSolidSolnPhase.h.

 vector_fp m_g0_RT
mutableprivate

Vector containing the species reference Gibbs functions at T = m_tlast.

Definition at line 299 of file MaskellSolidSolnPhase.h.

 vector_fp m_s0_R
mutableprivate

Vector containing the species reference entropies at T = m_tlast.

Definition at line 302 of file MaskellSolidSolnPhase.h.

 doublereal h_mixing
private

Value of the enthalpy change on mixing due to protons changing from type B to type A configurations.

Definition at line 305 of file MaskellSolidSolnPhase.h.

 int product_species_index
private

Index of the species whose mole fraction defines the extent of reduction r.

Definition at line 308 of file MaskellSolidSolnPhase.h.

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