This phase is based upon the mixing-rule assumption that all molality-based activity coefficients are equal to one. More...

#include <IdealMolalSoln.h>

Inheritance diagram for IdealMolalSoln:

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Collaboration diagram for IdealMolalSoln:

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Public Member Functions
	IdealMolalSoln ()
	Constructor. More...

	IdealMolalSoln (const std::string &inputFile, const std::string &id="")
	Constructor for phase initialization. More...

	IdealMolalSoln (XML_Node &phaseRef, const std::string &id="")
	Constructor for phase initialization. More...

virtual std::string	type () const
	String indicating the thermodynamic model implemented. More...

virtual bool	addSpecies (shared_ptr< Species > spec)

virtual void	initThermoXML (XML_Node &phaseNode, const std::string &id="")
	Import and initialize a ThermoPhase object using an XML tree. More...

virtual void	initThermo ()

void	setStandardConcentrationModel (const std::string &model)
	Set the standard concentration model. More...

void	setCutoffModel (const std::string &model)
	Set cutoff model. Must be one of 'none', 'poly', or 'polyExp'. More...

double	speciesMolarVolume (int k) const
	Report the molar volume of species k. More...

void	getSpeciesMolarVolumes (double *smv) const

Molar Thermodynamic Properties of the Solution
virtual doublereal	enthalpy_mole () const
	Molar enthalpy of the solution. Units: J/kmol. More...

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

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

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

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

Activities 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 \(\mu_k^0(T)\) is the chemical potential at unit activity, which depends only on temperature and the pressure.
virtual void	getActivityConcentrations (doublereal *c) const
	This method returns an array of generalized concentrations. More...

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

virtual void	getActivities (doublereal *ac) const

virtual void	getMolalityActivityCoefficients (doublereal *acMolality) const

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

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

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

virtual void	getPartialMolarVolumes (doublereal *vbar) const

virtual void	getPartialMolarCp (doublereal *cpbar) const
	Partial molar heat capacity of the solution:. UnitsL J/kmol/K. More...

Public Member Functions inherited from MolalityVPSSTP
	MolalityVPSSTP ()
	Default Constructor. More...

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

void	setState_TPM (doublereal t, doublereal p, const doublereal *const molalities)
	Set the temperature (K), pressure (Pa), and molalities (gmol kg-1) of the solutes. More...

void	setState_TPM (doublereal t, doublereal p, const compositionMap &m)
	Set the temperature (K), pressure (Pa), and molalities. More...

void	setState_TPM (doublereal t, doublereal p, const std::string &m)
	Set the temperature (K), pressure (Pa), and molalities. 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 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...

void	setpHScale (const int pHscaleType)
	Set the pH scale, which determines the scale for single-ion activity coefficients. More...

int	pHScale () const
	Reports the pH scale, which determines the scale for single-ion activity coefficients. More...

void	setSolvent (size_t k)
	This routine sets the index number of the solvent for the phase. More...

size_t	solventIndex () const
	Returns the solvent index. More...

void	setMoleFSolventMin (doublereal xmolSolventMIN)
	Sets the minimum mole fraction in the molality formulation. More...

doublereal	moleFSolventMin () const
	Returns the minimum mole fraction in the molality formulation. More...

void	calcMolalities () const
	Calculates the molality of all species and stores the result internally. More...

void	getMolalities (doublereal *const molal) const
	This function will return the molalities of the species. More...

void	setMolalities (const doublereal *const molal)
	Set the molalities of the solutes in a phase. More...

void	setMolalitiesByName (const compositionMap &xMap)
	Set the molalities of a phase. More...

void	setMolalitiesByName (const std::string &name)
	Set the molalities of a phase. More...

int	activityConvention () const
	We set the convention to molality here. More...

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

virtual double	osmoticCoefficient () const
	Calculate the osmotic coefficient. More...

Public Member Functions inherited from VPStandardStateTP
	VPStandardStateTP ()
	Constructor. 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 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_fp &	getStandardVolumes () 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...

virtual void	updateStandardStateThermo () const
	Updates the standard state thermodynamic functions at the current T and P of the solution. More...

void	installPDSS (size_t k, std::unique_ptr< PDSS > &&pdss)
	Install a PDSS object for species k More...

PDSS *	providePDSS (size_t k)

const PDSS *	providePDSS (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...

doublereal	RT () const
	Return the Gas Constant multiplied by the current temperature. 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	cv_mole () const
	Molar heat capacity at constant volume. Units: J/kmol/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 doublereal	logStandardConc (size_t k=0) const
	Natural logarithm of the standard concentration of the kth species. 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	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...

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...

virtual MultiSpeciesThermo &	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	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	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 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 &)=delete

Phase &	operator= (const Phase &)=delete

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. 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...

virtual double	size (size_t k) const

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. 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...

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)
	Add an element. 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...

Public Attributes
doublereal	IMS_X_o_cutoff_
	value of the solute mole fraction that centers the cutoff polynomials for the cutoff =1 process; More...

doublereal	IMS_gamma_o_min_
	gamma_o value for the cutoff process at the zero solvent point More...

doublereal	IMS_gamma_k_min_
	gamma_k minimum for the cutoff process at the zero solvent point More...

doublereal	IMS_slopefCut_
	Parameter in the polyExp cutoff treatment. More...

doublereal	IMS_slopegCut_
	Parameter in the polyExp cutoff treatment. More...

Parameters in the polyExp cutoff treatment having to do with rate
of exp decay
doublereal	IMS_cCut_

doublereal	IMS_dfCut_

doublereal	IMS_efCut_

doublereal	IMS_afCut_

doublereal	IMS_bfCut_

doublereal	IMS_dgCut_

doublereal	IMS_egCut_

doublereal	IMS_agCut_

doublereal	IMS_bgCut_

Protected Attributes
vector_fp	m_speciesMolarVolume
	Species molar volume \( m^3 kmol^{-1} \). More...

int	m_formGC
	The standard concentrations can have one of three different forms: 0 = 'unity', 1 = 'molar_volume', 2 = 'solvent_volume'. More...

int	IMS_typeCutoff_
	Cutoff type. More...

Protected Attributes inherited from MolalityVPSSTP
int	m_pHScalingType
	Scaling to be used for output of single-ion species activity coefficients. More...

size_t	m_indexCLM
	Index of the phScale species. More...

doublereal	m_weightSolvent
	Molecular weight of the Solvent. More...

doublereal	m_xmolSolventMIN

doublereal	m_Mnaught
	This is the multiplication factor that goes inside log expressions involving the molalities of species. More...

vector_fp	m_molalities
	Current value of the molalities of the species in the phase. 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...

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

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

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

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

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

vector_fp	m_V0
	Vector containing the species reference molar volumes. More...

vector_fp	m_hss_RT
	Vector containing the species Standard State enthalpies at T = m_tlast and P = m_plast. More...

vector_fp	m_cpss_R
	Vector containing the species Standard State constant pressure heat capacities at T = m_tlast and P = m_plast. More...

vector_fp	m_gss_RT
	Vector containing the species Standard State Gibbs functions at T = m_tlast and P = m_plast. More...

vector_fp	m_sss_R
	Vector containing the species Standard State entropies at T = m_tlast and P = m_plast. More...

vector_fp	m_Vss
	Vector containing the species standard state volumes at T = m_tlast and P = m_plast. More...

Protected Attributes inherited from ThermoPhase
MultiSpeciesThermo	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. Units are Volts. 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...

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_speciesCharge
	Vector of species charges. length m_kk. More...

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

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

Private Member Functions
void	s_updateIMS_lnMolalityActCoeff () const
	This function will be called to update the internally stored natural logarithm of the molality activity coefficients. More...

void	calcIMSCutoffParams_ ()
	Calculate parameters for cutoff treatments of activity coefficients. More...

Private Attributes
vector_fp	m_tmpV
	vector of size m_kk, used as a temporary holding area. More...

vector_fp	IMS_lnActCoeffMolal_
	Logarithm of the molal activity coefficients. More...

Mechanical Equation of State Properties
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 void	setDensity (const doublereal rho)
	Overridden setDensity() function is necessary because the density is not an independent variable. More...

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

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

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

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

Additional Inherited Members
Protected Member Functions inherited from MolalityVPSSTP
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...

virtual void	getUnscaledMolalityActivityCoefficients (doublereal *acMolality) const
	Get the array of unscaled non-dimensional molality based activity coefficients at the current solution temperature, pressure, and solution concentration. More...

virtual void	applyphScale (doublereal *acMolality) const
	Apply the current phScale to a set of activity Coefficients or activities. 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...

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

const vector_fp &	Gibbs_RT_ref () const

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...

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

Detailed Description

This phase is based upon the mixing-rule assumption that all molality-based activity coefficients are equal to one.

This is a full instantiation of a ThermoPhase object. The assumption is that the molality-based activity coefficient is equal to one. This also implies that the osmotic coefficient is equal to one.

Note, this does not mean that the solution is an ideal solution. In fact, there is a singularity in the formulation as the solvent concentration goes to zero.

The mechanical equation of state is currently assumed to be that of an incompressible solution. This may change in the future. Each species has its own molar volume. The molar volume is a constant.

Class IdealMolalSoln represents a condensed phase. The phase and the pure species phases which comprise the standard states of the species are assumed to have zero volume expansivity and zero isothermal compressibility. Each species does, however, have constant but distinct partial molar volumes equal to their pure species molar volumes. The class derives from class ThermoPhase, and overloads the virtual methods defined there with ones that use expressions appropriate for incompressible mixtures.

The standard concentrations can have three different forms. See setStandardConcentrationModel().

\( V^0_0 \) is the solvent standard molar volume. \( m^{\Delta} \) is a constant equal to a molality of \( 1.0 \quad\mbox{gm kmol}^{-1} \).

The current default is to have mformGC = 2.

The value and form of the activity concentration will affect reaction rate constants involving species in this phase.

 <thermo model="IdealMolalSoln">
    <standardConc model="solvent_volume" />
    <solvent> H2O(l) </solvent>
    <activityCoefficients model="IdealMolalSoln" >
        <idealMolalSolnCutoff model="polyExp">
            <gamma_O_limit> 1.0E-5  </gamma_O_limit>
            <gamma_k_limit> 1.0E-5  <gamma_k_limit>
            <X_o_cutoff>    0.20    </X_o_cutoff>
            <C_0_param>     0.05    </C_0_param>
            <slope_f_limit> 0.6     </slope_f_limit>
            <slope_g_limit> 0.0     </slope_g_limit>
        </idealMolalSolnCutoff>
     </activityCoefficients>
 </thermo>

Definition at line 78 of file IdealMolalSoln.h.

Constructor & Destructor Documentation

◆ IdealMolalSoln() [1/3]

IdealMolalSoln ( )

Constructor.

Definition at line 28 of file IdealMolalSoln.cpp.

◆ IdealMolalSoln() [2/3]

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

Constructor for phase initialization.

This constructor will initialize a phase, by reading the required information from an input file.

Parameters

inputFile	Name of the Input file that contains information about the phase
id	id of the phase within the input file

Definition at line 48 of file IdealMolalSoln.cpp.

References ThermoPhase::initThermoFile().

◆ IdealMolalSoln() [3/3]

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

Constructor for phase initialization.

This constructor will initialize a phase, by reading the required information from XML_Node tree.

Parameters

phaseRef	reference for an XML_Node tree that contains the information necessary to initialize the phase.
id	id of the phase within the input file

Definition at line 71 of file IdealMolalSoln.cpp.

References Cantera::importPhase().

Member Function Documentation

◆ type()

virtual std::string type ( ) const

inlinevirtual

String indicating the thermodynamic model implemented.

Usually corresponds to the name of the derived class, less any suffixes such as "Phase", TP", "VPSS", etc.

Reimplemented from ThermoPhase.

Definition at line 106 of file IdealMolalSoln.h.

◆ enthalpy_mole()

doublereal enthalpy_mole ( ) const

virtual

Molar enthalpy of the solution. Units: J/kmol.

Returns the amount of enthalpy per mole of solution. For an ideal molal solution,

\[ \bar{h}(T, P, X_k) = \sum_k X_k \bar{h}_k(T) \]

The formula is written in terms of the partial molar enthalpies. \( \bar{h}_k(T, p, m_k) \). See the partial molar enthalpy function, getPartialMolarEnthalpies(), for details.

Units: J/kmol

Reimplemented from ThermoPhase.

Definition at line 93 of file IdealMolalSoln.cpp.

References IdealMolalSoln::getPartialMolarEnthalpies(), IdealMolalSoln::m_tmpV, and Phase::mean_X().

◆ intEnergy_mole()

doublereal intEnergy_mole ( ) const

virtual

Molar internal energy of the solution: Units: J/kmol.

Returns the amount of internal energy per mole of solution. For an ideal molal solution,

\[ \bar{u}(T, P, X_k) = \sum_k X_k \bar{u}_k(T) \]

The formula is written in terms of the partial molar internal energy. \( \bar{u}_k(T, p, m_k) \).

Reimplemented from ThermoPhase.

Definition at line 99 of file IdealMolalSoln.cpp.

References IdealMolalSoln::getPartialMolarEnthalpies(), IdealMolalSoln::m_tmpV, and Phase::mean_X().

◆ entropy_mole()

doublereal entropy_mole ( ) const

virtual

Molar entropy of the solution. Units: J/kmol/K.

Returns the amount of entropy per mole of solution. For an ideal molal solution,

\[ \bar{s}(T, P, X_k) = \sum_k X_k \bar{s}_k(T) \]

The formula is written in terms of the partial molar entropies. \( \bar{s}_k(T, p, m_k) \). See the partial molar entropies function, getPartialMolarEntropies(), for details.

Units: J/kmol/K.

Reimplemented from ThermoPhase.

Definition at line 105 of file IdealMolalSoln.cpp.

References IdealMolalSoln::getPartialMolarEntropies(), IdealMolalSoln::m_tmpV, and Phase::mean_X().

◆ gibbs_mole()

doublereal gibbs_mole ( ) const

virtual

Molar Gibbs function for the solution: Units J/kmol.

Returns the Gibbs free energy of the solution per mole of the solution.

\[ \bar{g}(T, P, X_k) = \sum_k X_k \mu_k(T) \]

Units: J/kmol

Reimplemented from ThermoPhase.

Definition at line 111 of file IdealMolalSoln.cpp.

References IdealMolalSoln::getChemPotentials(), IdealMolalSoln::m_tmpV, and Phase::mean_X().

◆ cp_mole()

doublereal cp_mole ( ) const

virtual

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

\[ \bar{c}_p(T, P, X_k) = \sum_k X_k \bar{c}_{p,k}(T) \]

Units: J/kmol/K

Reimplemented from ThermoPhase.

Definition at line 117 of file IdealMolalSoln.cpp.

References IdealMolalSoln::getPartialMolarCp(), IdealMolalSoln::m_tmpV, and Phase::mean_X().

◆ 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.

Reimplemented from VPStandardStateTP.

Definition at line 125 of file IdealMolalSoln.cpp.

References IdealMolalSoln::getPartialMolarVolumes(), IdealMolalSoln::m_tmpV, Phase::mean_X(), Phase::meanMolecularWeight(), and Phase::setDensity().

◆ setDensity()

void setDensity ( const doublereal rho )

virtual

Overridden 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 142 of file IdealMolalSoln.cpp.

References Phase::density().

◆ setMolarDensity()

void setMolarDensity ( const doublereal rho )

virtual

Overridden 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 150 of file IdealMolalSoln.cpp.

References Phase::molarDensity().

◆ isothermalCompressibility()

doublereal isothermalCompressibility ( ) const

virtual

The isothermal compressibility. Units: 1/Pa.

The isothermal compressibility is defined as

\[ \kappa_T = -\frac{1}{v}\left(\frac{\partial v}{\partial P}\right)_T \]

It's equal to zero for this model, since the molar volume doesn't change with pressure or temperature.

Reimplemented from ThermoPhase.

Definition at line 132 of file IdealMolalSoln.cpp.

◆ thermalExpansionCoeff()

doublereal thermalExpansionCoeff ( ) const

virtual

The thermal expansion coefficient. Units: 1/K.

The thermal expansion coefficient is defined as

\[ \beta = \frac{1}{v}\left(\frac{\partial v}{\partial T}\right)_P \]

It's equal to zero for this model, since the molar volume doesn't change with pressure or temperature.

Reimplemented from ThermoPhase.

Definition at line 137 of file IdealMolalSoln.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 MolalityVPSSTP.

Definition at line 160 of file IdealMolalSoln.cpp.

References IdealMolalSoln::getActivities(), IdealMolalSoln::m_formGC, Phase::m_kk, and IdealMolalSoln::standardConcentration().

◆ standardConcentration()

doublereal standardConcentration ( size_t k = 0 ) const

virtual

Return the standard concentration for the kth species.

The standard concentration \( C^0_k \) used to normalize the activity (i.e., 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.

Parameters

k	Optional parameter indicating the species. The default is to assume this refers to species 0.

Returns: Returns the standard concentration. The units are by definition dependent on the ThermoPhase and kinetics manager representation.

Reimplemented from MolalityVPSSTP.

Definition at line 177 of file IdealMolalSoln.cpp.

References IdealMolalSoln::m_formGC, and IdealMolalSoln::m_speciesMolarVolume.

Referenced by IdealMolalSoln::getActivityConcentrations().

◆ getActivities()

void getActivities ( doublereal * ac ) const

virtual

Get the array of non-dimensional activities at the current solution temperature, pressure, and solution concentration.

(note solvent is on molar scale)

Parameters

ac	Output activity coefficients. Length: m_kk.

Reimplemented from MolalityVPSSTP.

Definition at line 193 of file IdealMolalSoln.cpp.

References VPStandardStateTP::_updateStandardStateThermo(), MolalityVPSSTP::calcMolalities(), IdealMolalSoln::IMS_lnActCoeffMolal_, IdealMolalSoln::IMS_typeCutoff_, Phase::m_kk, MolalityVPSSTP::m_molalities, MolalityVPSSTP::m_xmolSolventMIN, Phase::moleFraction(), and IdealMolalSoln::s_updateIMS_lnMolalityActCoeff().

Referenced by IdealMolalSoln::getActivityConcentrations().

◆ getMolalityActivityCoefficients()

void getMolalityActivityCoefficients ( doublereal * acMolality ) const

virtual

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

(note solvent is on molar scale. The solvent molar based activity coefficient is returned).

Parameters

acMolality Output Molality-based activity coefficients. Length: m_kk.

Reimplemented from MolalityVPSSTP.

Definition at line 222 of file IdealMolalSoln.cpp.

References IdealMolalSoln::IMS_lnActCoeffMolal_, IdealMolalSoln::IMS_typeCutoff_, Phase::m_kk, MolalityVPSSTP::m_xmolSolventMIN, Phase::moleFraction(), and IdealMolalSoln::s_updateIMS_lnMolalityActCoeff().

◆ getChemPotentials()

void getChemPotentials ( doublereal * mu ) const

virtual

Get the species chemical potentials: Units: J/kmol.

This function returns a vector of chemical potentials of the species in solution.

\[ \mu_k = \mu^{o}_k(T,P) + R T \ln(\frac{m_k}{m^\Delta}) \]

\[ \mu_w = \mu^{o}_w(T,P) + R T ((X_w - 1.0) / X_w) \]

\( w \) refers to the solvent species. \( X_w \) is the mole fraction of the solvent. \( m_k \) is the molality of the kth solute. \( m^\Delta \) is 1 gmol solute per kg solvent.

Units: J/kmol.

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 244 of file IdealMolalSoln.cpp.

References MolalityVPSSTP::calcMolalities(), VPStandardStateTP::getStandardChemPotentials(), IdealMolalSoln::IMS_lnActCoeffMolal_, IdealMolalSoln::IMS_typeCutoff_, IdealMolalSoln::IMS_X_o_cutoff_, Phase::m_kk, MolalityVPSSTP::m_molalities, Phase::moleFraction(), ThermoPhase::RT(), IdealMolalSoln::s_updateIMS_lnMolalityActCoeff(), and Cantera::SmallNumber.

Referenced by IdealMolalSoln::gibbs_mole().

◆ getPartialMolarEnthalpies()

void getPartialMolarEnthalpies ( doublereal * hbar ) const

virtual

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

Units (J/kmol). For this phase, the partial molar enthalpies are equal to the species standard state enthalpies.

\[ \bar h_k(T,P) = \hat h^{ref}_k(T) + (P - P_{ref}) \hat V^0_k \]

The reference-state pure-species enthalpies, \( \hat h^{ref}_k(T) \), at the reference pressure, \( P_{ref} \), are computed by the species thermodynamic property manager. They are polynomial functions of temperature.

See also: MultiSpeciesThermo

Parameters

hbar	Output vector of partial molar enthalpies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 282 of file IdealMolalSoln.cpp.

References VPStandardStateTP::getEnthalpy_RT(), Phase::m_kk, and ThermoPhase::RT().

Referenced by IdealMolalSoln::enthalpy_mole(), and IdealMolalSoln::intEnergy_mole().

◆ getPartialMolarEntropies()

void getPartialMolarEntropies ( doublereal * sbar ) const

virtual

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

Units: J/kmol.

Maxwell's equations provide an insight in how to calculate this (p.215 Smith and Van Ness)

\[ \frac{d(\mu_k)}{dT} = -\bar{s}_i \]

For this phase, the partial molar entropies are equal to the standard state species entropies plus the ideal molal solution contribution.

\[ \bar{s}_k(T,P) = s^0_k(T) - R \ln( \frac{m_k}{m^{\triangle}} ) \]

\[ \bar{s}_w(T,P) = s^0_w(T) - R ((X_w - 1.0) / X_w) \]

The subscript, w, refers to the solvent species. \( X_w \) is the mole fraction of solvent. The reference-state pure-species entropies, \( s^0_k(T) \), at the reference pressure, \( P_{ref} \), are computed by the species thermodynamic property manager. They are polynomial functions of temperature.

See also: MultiSpeciesThermo

Parameters

sbar	Output vector of partial molar entropies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 290 of file IdealMolalSoln.cpp.

References MolalityVPSSTP::calcMolalities(), Cantera::GasConstant, VPStandardStateTP::getEntropy_R(), IdealMolalSoln::IMS_lnActCoeffMolal_, IdealMolalSoln::IMS_typeCutoff_, Phase::m_kk, MolalityVPSSTP::m_molalities, Phase::moleFraction(), IdealMolalSoln::s_updateIMS_lnMolalityActCoeff(), and Cantera::SmallNumber.

Referenced by IdealMolalSoln::entropy_mole().

◆ getPartialMolarVolumes()

void getPartialMolarVolumes ( doublereal * vbar ) const

virtual

For this solution, the partial molar volumes are equal to the constant species molar volumes.

Units: m^3 kmol-1.

Parameters

vbar	Output vector of partial molar volumes.

Reimplemented from ThermoPhase.

Definition at line 319 of file IdealMolalSoln.cpp.

References VPStandardStateTP::getStandardVolumes().

Referenced by IdealMolalSoln::calcDensity().

◆ getPartialMolarCp()

void getPartialMolarCp ( doublereal * cpbar ) const

virtual

Partial molar heat capacity of the solution:. UnitsL J/kmol/K.

The kth partial molar heat capacity is equal to the temperature derivative of the partial molar enthalpy of the kth species in the solution at constant P and composition (p. 220 Smith and Van Ness).

\[ \bar{Cp}_k(T,P) = {Cp}^0_k(T) \]

For this solution, this is equal to the reference state heat capacities.

Units: J/kmol/K

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 324 of file IdealMolalSoln.cpp.

References Cantera::GasConstant, VPStandardStateTP::getCp_R(), and Phase::m_kk.

Referenced by IdealMolalSoln::cp_mole().

◆ addSpecies()

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 MolalityVPSSTP.

Definition at line 336 of file IdealMolalSoln.cpp.

References MolalityVPSSTP::addSpecies(), IdealMolalSoln::IMS_lnActCoeffMolal_, IdealMolalSoln::m_speciesMolarVolume, and IdealMolalSoln::m_tmpV.

◆ initThermoXML()

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.

The default implementation in ThermoPhase calls the virtual function initThermo() and then sets the "state" of the phase by looking for an XML element named "state", and then interpreting its contents by calling the virtual function setStateFromXML().

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 ThermoPhase.

Definition at line 347 of file IdealMolalSoln.cpp.

References XML_Node::attrib(), XML_Node::child(), Cantera::getFloat(), XML_Node::hasChild(), XML_Node::id(), IdealMolalSoln::IMS_gamma_k_min_, IdealMolalSoln::IMS_gamma_o_min_, IdealMolalSoln::IMS_slopefCut_, IdealMolalSoln::IMS_slopegCut_, IdealMolalSoln::IMS_X_o_cutoff_, ThermoPhase::initThermoXML(), IdealMolalSoln::setCutoffModel(), and IdealMolalSoln::setStandardConcentrationModel().

◆ initThermo()

void initThermo ( )

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 MolalityVPSSTP.

Definition at line 406 of file IdealMolalSoln.cpp.

References IdealMolalSoln::calcIMSCutoffParams_(), IdealMolalSoln::IMS_typeCutoff_, MolalityVPSSTP::initThermo(), IdealMolalSoln::m_speciesMolarVolume, PDSS::molarVolume(), Phase::nSpecies(), and MolalityVPSSTP::setMoleFSolventMin().

◆ setStandardConcentrationModel()

void setStandardConcentrationModel ( const std::string & model )

Set the standard concentration model.

Must be one of 'unity', 'molar_volume', or 'solvent_volume'. The default is 'solvent_volume'.

model	ActivityConc	StandardConc
unity	\( {m_k}/ { m^{\Delta}}\)	\( 1.0 \)
molar_volume	\( m_k / (m^{\Delta} V_k)\)	\( 1.0 / V_k \)
solvent_volume	\( m_k / (m^{\Delta} V^0_0)\)	\( 1.0 / V^0_0\)

Definition at line 418 of file IdealMolalSoln.cpp.

References Cantera::caseInsensitiveEquals(), and IdealMolalSoln::m_formGC.

Referenced by IdealMolalSoln::initThermoXML().

◆ setCutoffModel()

void setCutoffModel ( const std::string & model )

Set cutoff model. Must be one of 'none', 'poly', or 'polyExp'.

Definition at line 432 of file IdealMolalSoln.cpp.

References Cantera::caseInsensitiveEquals(), and IdealMolalSoln::IMS_typeCutoff_.

Referenced by IdealMolalSoln::initThermoXML().

◆ speciesMolarVolume()

double speciesMolarVolume ( int k ) const

Report the molar volume of species k.

units - \( m^3 kmol^{-1} \)

Parameters

k	Species index.

◆ getSpeciesMolarVolumes()

void getSpeciesMolarVolumes ( double * smv ) const

Fill in a return vector containing the species molar volumes units - \( m^3 kmol^{-1} \)

Parameters

smv	Output vector of species molar volumes.

◆ s_updateIMS_lnMolalityActCoeff()

void s_updateIMS_lnMolalityActCoeff ( ) const

private

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

Normally the solutes are all zero. However, sometimes they are not, due to stability schemes.

gamma_k_molar = gamma_k_molal / Xmol_solvent

gamma_o_molar = gamma_o_molal

Definition at line 448 of file IdealMolalSoln.cpp.

References MolalityVPSSTP::calcMolalities(), IdealMolalSoln::IMS_gamma_k_min_, IdealMolalSoln::IMS_gamma_o_min_, IdealMolalSoln::IMS_lnActCoeffMolal_, IdealMolalSoln::IMS_typeCutoff_, IdealMolalSoln::IMS_X_o_cutoff_, Phase::m_kk, MolalityVPSSTP::m_xmolSolventMIN, and Phase::moleFraction().

Referenced by IdealMolalSoln::getActivities(), IdealMolalSoln::getChemPotentials(), IdealMolalSoln::getMolalityActivityCoefficients(), and IdealMolalSoln::getPartialMolarEntropies().

◆ calcIMSCutoffParams_()

void calcIMSCutoffParams_ ( )

private

Calculate parameters for cutoff treatments of activity coefficients.

Some cutoff treatments for the activity coefficients actually require some calculations to create a consistent treatment.

This routine is called during the setup to calculate these parameters

Definition at line 549 of file IdealMolalSoln.cpp.

References IdealMolalSoln::IMS_gamma_k_min_, IdealMolalSoln::IMS_gamma_o_min_, IdealMolalSoln::IMS_slopefCut_, IdealMolalSoln::IMS_slopegCut_, and IdealMolalSoln::IMS_X_o_cutoff_.

Referenced by IdealMolalSoln::initThermo().

Member Data Documentation

◆ m_speciesMolarVolume

vector_fp m_speciesMolarVolume

protected

Species molar volume \( m^3 kmol^{-1} \).

Definition at line 448 of file IdealMolalSoln.h.

Referenced by IdealMolalSoln::addSpecies(), IdealMolalSoln::initThermo(), and IdealMolalSoln::standardConcentration().

◆ m_formGC

int m_formGC

protected

The standard concentrations can have one of three different forms: 0 = 'unity', 1 = 'molar_volume', 2 = 'solvent_volume'.

See setStandardConcentrationModel().

Definition at line 455 of file IdealMolalSoln.h.

Referenced by IdealMolalSoln::getActivityConcentrations(), IdealMolalSoln::setStandardConcentrationModel(), and IdealMolalSoln::standardConcentration().

◆ IMS_typeCutoff_

int IMS_typeCutoff_

protected

Cutoff type.

Definition at line 458 of file IdealMolalSoln.h.

Referenced by IdealMolalSoln::getActivities(), IdealMolalSoln::getChemPotentials(), IdealMolalSoln::getMolalityActivityCoefficients(), IdealMolalSoln::getPartialMolarEntropies(), IdealMolalSoln::initThermo(), IdealMolalSoln::s_updateIMS_lnMolalityActCoeff(), and IdealMolalSoln::setCutoffModel().

◆ m_tmpV

vector_fp m_tmpV

mutableprivate

vector of size m_kk, used as a temporary holding area.

Definition at line 462 of file IdealMolalSoln.h.

Referenced by IdealMolalSoln::addSpecies(), IdealMolalSoln::calcDensity(), IdealMolalSoln::cp_mole(), IdealMolalSoln::enthalpy_mole(), IdealMolalSoln::entropy_mole(), IdealMolalSoln::gibbs_mole(), and IdealMolalSoln::intEnergy_mole().

◆ IMS_lnActCoeffMolal_

vector_fp IMS_lnActCoeffMolal_

mutableprivate

Logarithm of the molal activity coefficients.

Normally these are all one. However, stability schemes will change that

Definition at line 468 of file IdealMolalSoln.h.

Referenced by IdealMolalSoln::addSpecies(), IdealMolalSoln::getActivities(), IdealMolalSoln::getChemPotentials(), IdealMolalSoln::getMolalityActivityCoefficients(), IdealMolalSoln::getPartialMolarEntropies(), and IdealMolalSoln::s_updateIMS_lnMolalityActCoeff().

◆ IMS_X_o_cutoff_

doublereal IMS_X_o_cutoff_

value of the solute mole fraction that centers the cutoff polynomials for the cutoff =1 process;

Definition at line 472 of file IdealMolalSoln.h.

Referenced by IdealMolalSoln::calcIMSCutoffParams_(), IdealMolalSoln::getChemPotentials(), IdealMolalSoln::initThermoXML(), and IdealMolalSoln::s_updateIMS_lnMolalityActCoeff().

◆ IMS_gamma_o_min_

doublereal IMS_gamma_o_min_

gamma_o value for the cutoff process at the zero solvent point

Definition at line 475 of file IdealMolalSoln.h.

Referenced by IdealMolalSoln::calcIMSCutoffParams_(), IdealMolalSoln::initThermoXML(), and IdealMolalSoln::s_updateIMS_lnMolalityActCoeff().

◆ IMS_gamma_k_min_

doublereal IMS_gamma_k_min_

gamma_k minimum for the cutoff process at the zero solvent point

Definition at line 478 of file IdealMolalSoln.h.

Referenced by IdealMolalSoln::calcIMSCutoffParams_(), IdealMolalSoln::initThermoXML(), and IdealMolalSoln::s_updateIMS_lnMolalityActCoeff().

◆ IMS_slopefCut_

doublereal IMS_slopefCut_

Parameter in the polyExp cutoff treatment.

This is the slope of the f function at the zero solvent point. Default value is 0.6

Definition at line 482 of file IdealMolalSoln.h.

Referenced by IdealMolalSoln::calcIMSCutoffParams_(), and IdealMolalSoln::initThermoXML().

◆ IMS_slopegCut_

doublereal IMS_slopegCut_

Parameter in the polyExp cutoff treatment.

This is the slope of the g function at the zero solvent point. Default value is 0.0

Definition at line 486 of file IdealMolalSoln.h.

Referenced by IdealMolalSoln::calcIMSCutoffParams_(), and IdealMolalSoln::initThermoXML().

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

Public Member Functions

Public Attributes

Protected Attributes

Private Member Functions

Private Attributes

Mechanical Equation of State Properties

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ IdealMolalSoln() [1/3]

◆ IdealMolalSoln() [2/3]

◆ IdealMolalSoln() [3/3]

Member Function Documentation

◆ type()

◆ enthalpy_mole()

◆ intEnergy_mole()

◆ entropy_mole()

◆ gibbs_mole()

◆ cp_mole()

◆ calcDensity()

◆ setDensity()

◆ setMolarDensity()

◆ isothermalCompressibility()

◆ thermalExpansionCoeff()

◆ getActivityConcentrations()

◆ standardConcentration()

◆ getActivities()

◆ getMolalityActivityCoefficients()

◆ getChemPotentials()

◆ getPartialMolarEnthalpies()

◆ getPartialMolarEntropies()

◆ getPartialMolarVolumes()

◆ getPartialMolarCp()

◆ addSpecies()

◆ initThermoXML()

◆ initThermo()

◆ setStandardConcentrationModel()

◆ setCutoffModel()

◆ speciesMolarVolume()

◆ getSpeciesMolarVolumes()

◆ s_updateIMS_lnMolalityActCoeff()

◆ calcIMSCutoffParams_()

Member Data Documentation

◆ m_speciesMolarVolume

◆ m_formGC

◆ IMS_typeCutoff_

◆ m_tmpV

◆ IMS_lnActCoeffMolal_

◆ IMS_X_o_cutoff_

◆ IMS_gamma_o_min_

◆ IMS_gamma_k_min_

◆ IMS_slopefCut_

◆ IMS_slopegCut_