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>

Inheritance diagram for MaskellSolidSolnPhase:

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Collaboration diagram for MaskellSolidSolnPhase:

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Public Member Functions
	MaskellSolidSolnPhase (const MaskellSolidSolnPhase &)
	Copy Constructor. More...

MaskellSolidSolnPhase &	operator= (const MaskellSolidSolnPhase &)
	Assignment operator. More...

virtual ThermoPhase *	duplMyselfAsThermoPhase () 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...

VPStandardStateTP &	operator= (const VPStandardStateTP &b)
	Assignment operator. More...

virtual	~VPStandardStateTP ()
	Destructor. More...

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

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

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

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

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

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

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

virtual void	getIntEnergy_RT (doublereal *urt) const
	Returns the vector of nondimensional internal Energies of the standard state at the current temperature and pressure of the solution for each species. More...

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

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

virtual const vector_fp &	getStandardVolumes () const

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

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...

virtual void	updateStandardStateThermo () const
	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...

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

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

PDSS *	providePDSS (size_t k)

const PDSS *	providePDSS (size_t k) const

virtual void	getEnthalpy_RT_ref (doublereal *hrt) const
	Returns the vector of nondimensional enthalpies of the reference state at the current temperature of the solution and the reference pressure for the species. More...

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

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

virtual void	getGibbs_ref (doublereal *g) const

virtual void	getEntropy_R_ref (doublereal *er) const

virtual void	getCp_R_ref (doublereal *cprt) const

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

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

virtual	~ThermoPhase ()
	Destructor. Deletes the species thermo manager. More...

	ThermoPhase (const ThermoPhase &right)
	Copy Constructor for the ThermoPhase object. More...

ThermoPhase &	operator= (const ThermoPhase &right)
	Assignment operator. More...

doublereal	_RT () const
	Return the Gas Constant multiplied by the current temperature. More...

virtual int	eosType () const
	Equation of state type flag. More...

virtual doublereal	refPressure () const
	Returns the reference pressure in Pa. More...

virtual doublereal	minTemp (size_t k=npos) const
	Minimum temperature for which the thermodynamic data for the species or phase are valid. More...

doublereal	Hf298SS (const int k) const
	Report the 298 K Heat of Formation of the standard state of one species (J kmol-1) More...

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

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

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

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

virtual doublereal	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 SpeciesThermo &	speciesThermo (int k=-1)
	Return a changeable reference to the calculation manager for species reference-state thermodynamic properties. More...

virtual void	initThermoFile (const std::string &inputFile, const std::string &id)

virtual void	installSlavePhases (Cantera::XML_Node *phaseNode)
	Add in species from Slave phases. More...

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

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

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

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

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

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

virtual void	getdlnActCoeffdlnN (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...

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

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

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

void	saveState (vector_fp &state) const
	Save the current internal state of the phase Write to vector 'state' the current internal state. More...

void	saveState (size_t lenstate, doublereal *state) const
	Write to array 'state' the current internal state. More...

void	restoreState (const vector_fp &state)
	Restore a state saved on a previous call to saveState. More...

void	restoreState (size_t lenstate, const doublereal *state)
	Restore the state of the phase from a previously saved state vector. More...

doublereal	molecularWeight (size_t k) const
	Molecular weight of species `k`. More...

void	getMolecularWeights (vector_fp &weights) const
	Copy the vector of molecular weights into vector weights. More...

void	getMolecularWeights (doublereal *weights) const
	Copy the vector of molecular weights into array weights. More...

const vector_fp &	molecularWeights () const
	Return a const reference to the internal vector of molecular weights. More...

doublereal	size (size_t k) const
	This routine returns the size of species k. More...

doublereal	charge (size_t k) const
	Dimensionless electrical charge of a single molecule of species k The charge is normalized by the the magnitude of the electron charge. More...

doublereal	chargeDensity () const
	Charge density [C/m^3]. More...

size_t	nDim () const
	Returns the number of spatial dimensions (1, 2, or 3) More...

void	setNDim (size_t ndim)
	Set the number of spatial dimensions (1, 2, or 3). More...

virtual bool	ready () const
	Returns a bool indicating whether the object is ready for use. More...

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

void	checkElementIndex (size_t m) const
	Check that the specified element index is in range Throws an exception if m is greater than nElements()-1. More...

void	checkElementArraySize (size_t mm) const
	Check that an array size is at least nElements() Throws an exception if mm is less than nElements(). More...

doublereal	nAtoms (size_t k, size_t m) const
	Number of atoms of element `m` in species `k`. More...

void	getAtoms (size_t k, double *atomArray) const
	Get a vector containing the atomic composition of species k. More...

size_t	speciesIndex (const std::string &name) const
	Returns the index of a species named 'name' within the Phase object. More...

std::string	speciesName (size_t k) const
	Name of the species with index k. More...

std::string	speciesSPName (int k) const
	Returns the expanded species name of a species, including the phase name This is guaranteed to be unique within a Cantera problem. More...

const std::vector< std::string > &	speciesNames () const
	Return a const reference to the vector of species names. More...

size_t	nSpecies () const
	Returns the number of species in the phase. More...

void	checkSpeciesIndex (size_t k) const
	Check that the specified species index is in range Throws an exception if k is greater than nSpecies()-1. More...

void	checkSpeciesArraySize (size_t kk) const
	Check that an array size is at least nSpecies() Throws an exception if kk is less than nSpecies(). More...

void	setMoleFractionsByName (const compositionMap &xMap)
	Set the species mole fractions by name. More...

void	setMoleFractionsByName (const std::string &x)
	Set the mole fractions of a group of species by name. More...

void	setMassFractionsByName (const compositionMap &yMap)
	Set the species mass fractions by name. More...

void	setMassFractionsByName (const std::string &x)
	Set the species mass fractions by name. More...

void	setState_TRX (doublereal t, doublereal dens, const doublereal *x)
	Set the internally stored temperature (K), density, and mole fractions. More...

void	setState_TRX (doublereal t, doublereal dens, const compositionMap &x)
	Set the internally stored temperature (K), density, and mole fractions. More...

void	setState_TRY (doublereal t, doublereal dens, const doublereal *y)
	Set the internally stored temperature (K), density, and mass fractions. More...

void	setState_TRY (doublereal t, doublereal dens, const compositionMap &y)
	Set the internally stored temperature (K), density, and mass fractions. More...

void	setState_TNX (doublereal t, doublereal n, const doublereal *x)
	Set the internally stored temperature (K), molar density (kmol/m^3), and mole fractions. More...

void	setState_TR (doublereal t, doublereal rho)
	Set the internally stored temperature (K) and density (kg/m^3) More...

void	setState_TX (doublereal t, doublereal *x)
	Set the internally stored temperature (K) and mole fractions. More...

void	setState_TY (doublereal t, doublereal *y)
	Set the internally stored temperature (K) and mass fractions. More...

void	setState_RX (doublereal rho, doublereal *x)
	Set the density (kg/m^3) and mole fractions. More...

void	setState_RY (doublereal rho, doublereal *y)
	Set the density (kg/m^3) and mass fractions. More...

void	getMoleFractionsByName (compositionMap &x) const
	Get the mole fractions by name. More...

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

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

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

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

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

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

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

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. More...

void	addElement (const XML_Node &e)
	Add an element from an XML specification. More...

void	addUniqueElement (const std::string &symbol, doublereal weight=-12345.0, int atomicNumber=0, doublereal entropy298=ENTROPY298_UNKNOWN, int elem_type=CT_ELEM_TYPE_ABSPOS)
	Add an element, checking for uniqueness The uniqueness is checked by comparing the string symbol. More...

void	addUniqueElement (const XML_Node &e)
	Add an element, checking for uniqueness The uniqueness is checked by comparing the string symbol. More...

void	addElementsFromXML (const XML_Node &phase)
	Add all elements referenced in an XML_Node tree. More...

void	freezeElements ()
	Prohibit addition of more elements, and prepare to add species. More...

bool	elementsFrozen ()
	True if freezeElements has been called. More...

size_t	addUniqueElementAfterFreeze (const std::string &symbol, doublereal weight, int atomicNumber, doublereal entropy298=ENTROPY298_UNKNOWN, int elem_type=CT_ELEM_TYPE_ABSPOS)
	Add an element after elements have been frozen, checking for uniqueness The uniqueness is checked by comparing the string symbol. More...

void	addSpecies (const std::string &name, const doublereal *comp, doublereal charge=0.0, doublereal size=1.0)

void	addUniqueSpecies (const std::string &name, const doublereal *comp, doublereal charge=0.0, doublereal size=1.0)
	Add a species to the phase, checking for uniqueness of the name This routine checks for uniqueness of the string name. More...

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

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

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

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

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

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

Additional Inherited Members
Public Attributes inherited from Phase
enum CT_RealNumber_Range_Behavior	realNumberRangeBehavior_
	Overflow behavior of real number calculations involving this thermo object. More...

Protected Member Functions inherited from VPStandardStateTP
virtual void	_updateStandardStateThermo () const
	Updates the standard state thermodynamic functions at the current T and P of the solution. More...

const vector_fp &	Gibbs_RT_ref () const

Protected Member Functions inherited from ThermoPhase
virtual void	getCsvReportData (std::vector< std::string > &names, std::vector< vector_fp > &data) const
	Fills `names` and `data` with the column names and species thermo properties to be included in the output of the reportCSV method. More...

Protected Member Functions inherited from Phase
void	setMolecularWeight (const int k, const double mw)
	Set the molecular weight of a single species to a given value. More...

Protected Attributes inherited from VPStandardStateTP
doublereal	m_Pcurrent
	Current value of the pressure - state variable. More...

doublereal	m_Tlast_ss
	The last temperature at which the standard statethermodynamic properties were calculated at. More...

doublereal	m_Plast_ss
	The last pressure at which the Standard State thermodynamic properties were calculated at. More...

doublereal	m_P0

VPSSMgr *	m_VPSS_ptr
	Pointer to the VPSS manager that calculates all of the standard state info efficiently. More...

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

Protected Attributes inherited from ThermoPhase
SpeciesThermo *	m_spthermo
	Pointer to the calculation manager for species reference-state thermodynamic properties. More...

std::vector< const XML_Node * >	m_speciesData
	Vector of pointers to the species databases. More...

doublereal	m_phi
	Stored value of the electric potential for this phase. More...

vector_fp	m_lambdaRRT
	Vector of element potentials. More...

bool	m_hasElementPotentials
	Boolean indicating whether there is a valid set of saved element potentials for this phase. More...

bool	m_chargeNeutralityNecessary
	Boolean indicating whether a charge neutrality condition is a necessity. More...

int	m_ssConvention
	Contains the standard state convention. More...

std::vector< doublereal >	xMol_Ref
	Reference Mole Fraction Composition. More...

doublereal	m_tlast
	last value of the temperature processed by reference state More...

Protected Attributes inherited from Phase
ValueCache	m_cache
	Cached for saved calculations within each ThermoPhase. More...

size_t	m_kk
	Number of species in the phase. More...

size_t	m_ndim
	Dimensionality of the phase. More...

vector_fp	m_speciesComp
	Atomic composition of the species. More...

vector_fp	m_speciesSize
	Vector of species sizes. More...

vector_fp	m_speciesCharge
	Vector of species charges. length m_kk. More...

std::map< std::string, shared_ptr< Species > >	m_species

UndefElement::behavior	m_undefinedElementBehavior
	Flag determining behavior when adding species with an undefined element. More...

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

MaskellSolidSolnPhase ( const MaskellSolidSolnPhase & b )

Copy Constructor.

Definition at line 34 of file MaskellSolidSolnPhase.cpp.

Member Function Documentation

MaskellSolidSolnPhase & operator= ( const MaskellSolidSolnPhase & b )

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.

References MaskellSolidSolnPhase::getActivityCoefficients(), Phase::m_kk, and Phase::moleFraction().

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.

References MaskellSolidSolnPhase::_updateThermo(), Cantera::GasConstant, MaskellSolidSolnPhase::h_mixing, MaskellSolidSolnPhase::m_h0_RT, Phase::mean_X(), Phase::moleFraction(), MaskellSolidSolnPhase::product_species_index, and Phase::temperature().

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.

References MaskellSolidSolnPhase::_updateThermo(), Cantera::GasConstant, MaskellSolidSolnPhase::m_s0_R, Phase::mean_X(), Phase::moleFraction(), and MaskellSolidSolnPhase::product_species_index.

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.

References MaskellSolidSolnPhase::m_Pcurrent.

Referenced by MaskellSolidSolnPhase::getActivityCoefficients().

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.

References MaskellSolidSolnPhase::m_Pcurrent.

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.

References Phase::getMoleFractions(), VPStandardStateTP::getStandardVolumes(), Phase::m_kk, Phase::meanMolecularWeight(), and Phase::setDensity().

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.

References MaskellSolidSolnPhase::_updateThermo(), Cantera::GasConstant, ValueCache::getArray(), ValueCache::getId(), MaskellSolidSolnPhase::h_mixing, Phase::m_cache, Phase::moleFraction(), MaskellSolidSolnPhase::pressure(), MaskellSolidSolnPhase::product_species_index, Phase::stateMFNumber(), Phase::temperature(), CachedValue< T >::validate(), and CachedValue< T >::value.

Referenced by MaskellSolidSolnPhase::getActivityConcentrations().

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.

References MaskellSolidSolnPhase::_updateThermo(), Cantera::GasConstant, MaskellSolidSolnPhase::h_mixing, MaskellSolidSolnPhase::m_g0_RT, Phase::moleFraction(), MaskellSolidSolnPhase::product_species_index, and Phase::temperature().

Referenced by MaskellSolidSolnPhase::getChemPotentials_RT().

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.

References Cantera::GasConstant, MaskellSolidSolnPhase::getChemPotentials(), Phase::m_kk, and Phase::temperature().

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.

References MaskellSolidSolnPhase::_updateThermo(), Cantera::GasConstant, MaskellSolidSolnPhase::m_g0_RT, Phase::m_kk, and Phase::temperature().

Referenced by MaskellSolidSolnPhase::getStandardChemPotentials().

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.

References MaskellSolidSolnPhase::getPureGibbs().

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.

References XML_Node::attrib(), XML_Node::child(), Cantera::fpValue(), XML_Node::hasChild(), XML_Node::id(), VPStandardStateTP::initThermoXML(), Cantera::lowercase(), Phase::m_kk, MaskellSolidSolnPhase::product_species_index, Phase::speciesIndex(), and XML_Node::value().

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.

References DATA_PTR, ValueCache::getId(), ValueCache::getScalar(), Phase::m_cache, MaskellSolidSolnPhase::m_cp0_R, MaskellSolidSolnPhase::m_g0_RT, MaskellSolidSolnPhase::m_h0_RT, Phase::m_kk, MaskellSolidSolnPhase::m_s0_R, ThermoPhase::m_spthermo, Phase::temperature(), SpeciesThermo::update(), and CachedValue< T >::validate().

Referenced by MaskellSolidSolnPhase::enthalpy_mole(), MaskellSolidSolnPhase::entropy_mole(), MaskellSolidSolnPhase::getActivityCoefficients(), MaskellSolidSolnPhase::getChemPotentials(), and MaskellSolidSolnPhase::getPureGibbs().

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.

Referenced by MaskellSolidSolnPhase::pressure(), and MaskellSolidSolnPhase::setPressure().

vector_fp m_h0_RT

mutableprivate

Vector containing the species reference enthalpies at T = m_tlast.

Definition at line 290 of file MaskellSolidSolnPhase.h.

Referenced by MaskellSolidSolnPhase::_updateThermo(), and MaskellSolidSolnPhase::enthalpy_mole().

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.

Referenced by MaskellSolidSolnPhase::_updateThermo().