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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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.

An example phase definition is given in the YAML API Reference.

Definition at line 67 of file IdealMolalSoln.h.

Public Member Functions
	IdealMolalSoln (const string &inputFile="", const string &id="")
	Constructor for phase initialization.

string	type () const override
	String indicating the thermodynamic model implemented.

bool	isIdeal () const override
	Boolean indicating whether phase is ideal.

bool	addSpecies (shared_ptr< Species > spec) override
	Add a Species to this Phase.

void	initThermo () override
	Initialize the ThermoPhase object after all species have been set up.

void	getParameters (AnyMap &phaseNode) const override
	Store the parameters of a ThermoPhase object such that an identical one could be reconstructed using the newThermo(AnyMap&) function.

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

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

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

void	getSpeciesMolarVolumes (double *smv) const
	Fill in a return vector containing the species molar volumes units - \( m^3 kmol^{-1} \).

Molar Thermodynamic Properties of the Solution
double	enthalpy_mole () const override
	Molar enthalpy of the solution. Units: J/kmol.

double	intEnergy_mole () const override
	Molar internal energy of the solution: Units: J/kmol.

double	entropy_mole () const override
	Molar entropy of the solution. Units: J/kmol/K.

double	gibbs_mole () const override
	Molar Gibbs function for the solution: Units J/kmol.

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

Activities and Activity Concentrations
The activity \( a_k \) of a species in solution is related to the chemical potential by \[ \mu_k = \mu_k^0(T) + \hat R T \ln a_k. \] The quantity \( \mu_k^0(T) \) is the chemical potential at unit activity, which depends only on temperature and the pressure.
Units	standardConcentrationUnits () const override
	Returns the units of the "standard concentration" for this phase.

void	getActivityConcentrations (double *c) const override
	This method returns an array of generalized concentrations.

double	standardConcentration (size_t k=0) const override
	Return the standard concentration for the kth species.

void	getActivities (double *ac) const override
	Get the array of non-dimensional activities at the current solution temperature, pressure, and solution concentration.

void	getMolalityActivityCoefficients (double *acMolality) const override
	Get the array of non-dimensional molality-based activity coefficients at the current solution temperature, pressure, and solution concentration.

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

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

void	getPartialMolarIntEnergies (double *hbar) const override
	Returns an array of partial molar internal energies for the species in the mixture.

void	getPartialMolarEntropies (double *sbar) const override
	Returns an array of partial molar entropies of the species in the solution.

void	getPartialMolarVolumes (double *vbar) const override

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

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

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

void	setState_TPM (double t, double p, const Composition &m)
	Set the temperature (K), pressure (Pa), and molalities.

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

void	setState (const AnyMap &state) override
	Set the state using an AnyMap containing any combination of properties supported by the thermodynamic model.

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

string	report (bool show_thermo=true, double threshold=1e-14) const override
	returns a summary of the state of the phase as a string

string	phaseOfMatter () const override
	String indicating the mechanical phase of the matter in this Phase.

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

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

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

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

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

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

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

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

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

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

void	getActivityConcentrations (double *c) const override
	This method returns an array of generalized concentrations.

double	standardConcentration (size_t k=0) const override
	Return the standard concentration for the kth species.

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

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

virtual double	osmoticCoefficient () const
	Calculate the osmotic coefficient.

bool	addSpecies (shared_ptr< Species > spec) override
	Add a Species to this Phase.

void	initThermo () override
	Initialize the ThermoPhase object after all species have been set up.

Public Member Functions inherited from VPStandardStateTP
void	setTemperature (const double temp) override
	Set the temperature of the phase.

void	setPressure (double p) override
	Set the internally stored pressure (Pa) at constant temperature and composition.

void	setState_TP (double T, double pres) override
	Set the temperature and pressure at the same time.

double	pressure () const override
	Returns the current pressure of the phase.

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

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

double	maxTemp (size_t k=npos) const override
	Maximum temperature for which the thermodynamic data for the species are valid.

PDSS *	providePDSS (size_t k)

const PDSS *	providePDSS (size_t k) const

	VPStandardStateTP ()
	Constructor.

bool	isCompressible () const override
	Return whether phase represents a compressible substance.

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

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

void	getStandardChemPotentials (double *mu) const override
	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.

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

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

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

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

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

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

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

virtual const vector< double > &	getStandardVolumes () const

void	initThermo () override
	Initialize the ThermoPhase object after all species have been set up.

void	getSpeciesParameters (const string &name, AnyMap &speciesNode) const override
	Get phase-specific parameters of a Species object such that an identical one could be reconstructed and added to this phase.

bool	addSpecies (shared_ptr< Species > spec) override
	Add a Species to this Phase.

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

virtual bool	addSpecies (shared_ptr< Species > spec)
	Add a Species to this Phase.

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

void	getGibbs_RT_ref (double *grt) const override
	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.

void	getGibbs_ref (double *g) const override
	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.

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

void	getCp_R_ref (double *cprt) const override
	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.

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

Public Member Functions inherited from ThermoPhase
	ThermoPhase ()=default
	Constructor.

double	RT () const
	Return the Gas Constant multiplied by the current temperature.

double	equivalenceRatio () const
	Compute the equivalence ratio for the current mixture from available oxygen and required oxygen.

string	type () const override
	String indicating the thermodynamic model implemented.

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

double	Hf298SS (const size_t k) const
	Report the 298 K Heat of Formation of the standard state of one species (J kmol-1)

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

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

bool	chargeNeutralityNecessary () const
	Returns the chargeNeutralityNecessity boolean.

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

virtual double	soundSpeed () const
	Return the speed of sound. Units: m/s.

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

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

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

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

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

virtual void	getIntEnergy_RT_ref (double *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.

double	enthalpy_mass () const
	Specific enthalpy. Units: J/kg.

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

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

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

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

double	cv_mass () const
	Specific heat at constant volume. Units: J/kg/K.

virtual void	setState_TPX (double t, double p, const double *x)
	Set the temperature (K), pressure (Pa), and mole fractions.

virtual void	setState_TPX (double t, double p, const Composition &x)
	Set the temperature (K), pressure (Pa), and mole fractions.

virtual void	setState_TPX (double t, double p, const string &x)
	Set the temperature (K), pressure (Pa), and mole fractions.

virtual void	setState_TPY (double t, double p, const double *y)
	Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase.

virtual void	setState_TPY (double t, double p, const Composition &y)
	Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase.

virtual void	setState_TPY (double t, double p, const string &y)
	Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase.

virtual void	setState_PX (double p, double *x)
	Set the pressure (Pa) and mole fractions.

virtual void	setState_PY (double p, double *y)
	Set the internally stored pressure (Pa) and mass fractions.

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.

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).

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

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).

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

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

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

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

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)

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

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)

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

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

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

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

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

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

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

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

void	setMixtureFraction (double mixFrac, const double fuelComp, const double oxComp, ThermoBasis basis=ThermoBasis::molar)
	Set the mixture composition according to the mixture fraction = kg fuel / (kg oxidizer + kg fuel)

void	setMixtureFraction (double mixFrac, const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar)
	Set the mixture composition according to the mixture fraction = kg fuel / (kg oxidizer + kg fuel)

void	setMixtureFraction (double mixFrac, const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar)
	Set the mixture composition according to the mixture fraction = kg fuel / (kg oxidizer + kg fuel)

double	mixtureFraction (const double fuelComp, const double oxComp, ThermoBasis basis=ThermoBasis::molar, const string &element="Bilger") const
	Compute the mixture fraction = kg fuel / (kg oxidizer + kg fuel) for the current mixture given fuel and oxidizer compositions.

double	mixtureFraction (const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar, const string &element="Bilger") const
	Compute the mixture fraction = kg fuel / (kg oxidizer + kg fuel) for the current mixture given fuel and oxidizer compositions.

double	mixtureFraction (const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar, const string &element="Bilger") const
	Compute the mixture fraction = kg fuel / (kg oxidizer + kg fuel) for the current mixture given fuel and oxidizer compositions.

void	setEquivalenceRatio (double phi, const double fuelComp, const double oxComp, ThermoBasis basis=ThermoBasis::molar)
	Set the mixture composition according to the equivalence ratio.

void	setEquivalenceRatio (double phi, const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar)
	Set the mixture composition according to the equivalence ratio.

void	setEquivalenceRatio (double phi, const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar)
	Set the mixture composition according to the equivalence ratio.

double	equivalenceRatio (const double fuelComp, const double oxComp, ThermoBasis basis=ThermoBasis::molar) const
	Compute the equivalence ratio for the current mixture given the compositions of fuel and oxidizer.

double	equivalenceRatio (const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar) const
	Compute the equivalence ratio for the current mixture given the compositions of fuel and oxidizer.

double	equivalenceRatio (const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar) const
	Compute the equivalence ratio for the current mixture given the compositions of fuel and oxidizer.

double	stoichAirFuelRatio (const double fuelComp, const double oxComp, ThermoBasis basis=ThermoBasis::molar) const
	Compute the stoichiometric air to fuel ratio (kg oxidizer / kg fuel) given fuel and oxidizer compositions.

double	stoichAirFuelRatio (const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar) const
	Compute the stoichiometric air to fuel ratio (kg oxidizer / kg fuel) given fuel and oxidizer compositions.

double	stoichAirFuelRatio (const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar) const
	Compute the stoichiometric air to fuel ratio (kg oxidizer / kg fuel) given fuel and oxidizer compositions.

void	equilibrate (const string &XY, const 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.

virtual void	setToEquilState (const double *mu_RT)
	This method is used by the ChemEquil equilibrium solver.

virtual bool	compatibleWithMultiPhase () const
	Indicates whether this phase type can be used with class MultiPhase for equilibrium calculations.

virtual double	critTemperature () const
	Critical temperature (K).

virtual double	critPressure () const
	Critical pressure (Pa).

virtual double	critVolume () const
	Critical volume (m3/kmol).

virtual double	critCompressibility () const
	Critical compressibility (unitless).

virtual double	critDensity () const
	Critical density (kg/m3).

virtual double	satTemperature (double p) const
	Return the saturation temperature given the pressure.

virtual double	satPressure (double t)
	Return the saturation pressure given the temperature.

virtual double	vaporFraction () const
	Return the fraction of vapor at the current conditions.

virtual void	setState_Tsat (double t, double x)
	Set the state to a saturated system at a particular temperature.

virtual void	setState_Psat (double p, double x)
	Set the state to a saturated system at a particular pressure.

void	setState_TPQ (double T, double P, double Q)
	Set the temperature, pressure, and vapor fraction (quality).

void	modifySpecies (size_t k, shared_ptr< Species > spec) override
	Modify the thermodynamic data associated with a species.

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

virtual const MultiSpeciesThermo &	speciesThermo (int k=-1) const

void	initThermoFile (const string &inputFile, const string &id)
	Initialize a ThermoPhase object using an input file.

virtual void	setParameters (const AnyMap &phaseNode, const AnyMap &rootNode=AnyMap())
	Set equation of state parameters from an AnyMap phase description.

AnyMap	parameters (bool withInput=true) const
	Returns the parameters of a ThermoPhase object such that an identical one could be reconstructed using the newThermo(AnyMap&) function.

const AnyMap &	input () const
	Access input data associated with the phase description.

AnyMap &	input ()

virtual void	getdlnActCoeffds (const double dTds, const double const dXds, double 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.

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

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

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

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

Public Member Functions inherited from Phase
	Phase ()=default
	Default constructor.

	Phase (const Phase &)=delete

Phase &	operator= (const Phase &)=delete

virtual bool	isPure () const
	Return whether phase represents a pure (single species) substance.

virtual bool	hasPhaseTransition () const
	Return whether phase represents a substance with phase transitions.

virtual bool	isCompressible () const
	Return whether phase represents a compressible substance.

virtual map< string, size_t >	nativeState () const
	Return a map of properties defining the native state of a substance.

string	nativeMode () const
	Return string acronym representing the native state of a Phase.

virtual vector< string >	fullStates () const
	Return a vector containing full states defining a phase.

virtual vector< string >	partialStates () const
	Return a vector of settable partial property sets within a phase.

virtual size_t	stateSize () const
	Return size of vector defining internal state of the phase.

void	saveState (vector< double > &state) const
	Save the current internal state of the phase.

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

void	restoreState (const vector< double > &state)
	Restore a state saved on a previous call to saveState.

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

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

void	getMolecularWeights (vector< double > &weights) const
	Copy the vector of molecular weights into vector weights.

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

const vector< double > &	molecularWeights () const
	Return a const reference to the internal vector of molecular weights.

const vector< double > &	inverseMolecularWeights () const
	Return a const reference to the internal vector of molecular weights.

void	getCharges (double *charges) const
	Copy the vector of species charges into array charges.

virtual void	setMolesNoTruncate (const double *const N)
	Set the state of the object with moles in [kmol].

double	elementalMassFraction (const size_t m) const
	Elemental mass fraction of element m.

double	elementalMoleFraction (const size_t m) const
	Elemental mole fraction of element m.

const double *	moleFractdivMMW () const
	Returns a const pointer to the start of the moleFraction/MW array.

double	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.

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

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

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

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

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

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

bool	caseSensitiveSpecies () const
	Returns `true` if case sensitive species names are enforced.

void	setCaseSensitiveSpecies (bool cflag=true)
	Set flag that determines whether case sensitive species are enforced in look-up operations, for example speciesIndex.

vector< double >	getCompositionFromMap (const Composition &comp) const
	Converts a Composition to a vector with entries for each species Species that are not specified are set to zero in the vector.

void	massFractionsToMoleFractions (const double Y, double X) const
	Converts a mixture composition from mole fractions to mass fractions.

void	moleFractionsToMassFractions (const double X, double Y) const
	Converts a mixture composition from mass fractions to mole fractions.

string	name () const
	Return the name of the phase.

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

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

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

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

double	atomicWeight (size_t m) const
	Atomic weight of element m.

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

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

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

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

const vector< double > &	atomicWeights () const
	Return a read-only reference to the vector of atomic weights.

size_t	nElements () const
	Number of elements.

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

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

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

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

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

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

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.

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

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

void	checkSpeciesIndex (size_t k) const
	Check that the specified species index is in range.

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

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

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

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

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

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

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

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

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

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

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

void	setState_TD (double t, double rho)
	Set the internally stored temperature (K) and density (kg/m^3)

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

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

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

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

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

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

double	moleFraction (const string &name) const
	Return the mole fraction of a single species.

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

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

double	massFraction (const string &name) const
	Return the mass fraction of a single species.

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

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

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

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

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

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

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

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

virtual double	concentration (const size_t k) const
	Concentration of species k.

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

virtual void	setConcentrationsNoNorm (const double *const conc)
	Set the concentrations without ignoring negative concentrations.

double	temperature () const
	Temperature (K).

virtual double	electronTemperature () const
	Electron Temperature (K)

virtual double	density () const
	Density (kg/m^3).

virtual double	molarDensity () const
	Molar density (kmol/m^3).

virtual double	molarVolume () const
	Molar volume (m^3/kmol).

virtual void	setDensity (const double density_)
	Set the internally stored density (kg/m^3) of the phase.

virtual void	setMolarDensity (const double molarDensity)
	Set the internally stored molar density (kmol/m^3) of the phase.

virtual void	setElectronTemperature (double etemp)
	Set the internally stored electron temperature of the phase (K).

double	mean_X (const double *const Q) const
	Evaluate the mole-fraction-weighted mean of an array Q.

double	mean_X (const vector< double > &Q) const
	Evaluate the mole-fraction-weighted mean of an array Q.

double	meanMolecularWeight () const
	The mean molecular weight. Units: (kg/kmol)

double	sum_xlogx () const
	Evaluate \( \sum_k X_k \ln X_k \).

size_t	addElement (const string &symbol, double weight=-12345.0, int atomicNumber=0, double entropy298=ENTROPY298_UNKNOWN, int elem_type=CT_ELEM_TYPE_ABSPOS)
	Add an element.

void	addSpeciesAlias (const string &name, const string &alias)
	Add a species alias (that is, a user-defined alternative species name).

virtual vector< string >	findIsomers (const Composition &compMap) const
	Return a vector with isomers names matching a given composition map.

virtual vector< string >	findIsomers (const string &comp) const
	Return a vector with isomers names matching a given composition string.

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

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

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

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

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

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

double	IMS_gamma_o_min_
	gamma_o value for the cutoff process at the zero solvent point

double	IMS_gamma_k_min_
	gamma_k minimum for the cutoff process at the zero solvent point

double	IMS_slopefCut_
	Parameter in the polyExp cutoff treatment.

double	IMS_slopegCut_
	Parameter in the polyExp cutoff treatment.

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

double	IMS_dfCut_ = 0.0

double	IMS_efCut_ = 0.0

double	IMS_afCut_ = 0.0

double	IMS_bfCut_ = 0.0

double	IMS_dgCut_ = 0.0

double	IMS_egCut_ = 0.0

double	IMS_agCut_ = 0.0

double	IMS_bgCut_ = 0.0

Protected Attributes
vector< double >	m_speciesMolarVolume
	Species molar volume \( m^3 kmol^{-1} \).

int	m_formGC = 2
	The standard concentrations can have one of three different forms: 0 = 'unity', 1 = 'species-molar-volume', 2 = 'solvent-molar-volume'.

int	IMS_typeCutoff_ = 0
	Cutoff type.

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

size_t	m_indexCLM = npos
	Index of the phScale species.

double	m_weightSolvent = 18.01528
	Molecular weight of the Solvent.

double	m_xmolSolventMIN = 0.01
	In any molality implementation, it makes sense to have a minimum solvent mole fraction requirement, since the implementation becomes singular in the xmolSolvent=0 limit.

double	m_Mnaught = 18.01528E-3
	This is the multiplication factor that goes inside log expressions involving the molalities of species.

vector< double >	m_molalities
	Current value of the molalities of the species in the phase.

Protected Attributes inherited from VPStandardStateTP
double	m_Pcurrent = OneAtm
	Current value of the pressure - state variable.

double	m_minTemp = 0.0
	The minimum temperature at which data for all species is valid.

double	m_maxTemp = BigNumber
	The maximum temperature at which data for all species is valid.

double	m_Tlast_ss = -1.0
	The last temperature at which the standard state thermodynamic properties were calculated at.

double	m_Plast_ss = -1.0
	The last pressure at which the Standard State thermodynamic properties were calculated at.

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

vector< double >	m_h0_RT
	Vector containing the species reference enthalpies at T = m_tlast and P = p_ref.

vector< double >	m_cp0_R
	Vector containing the species reference constant pressure heat capacities at T = m_tlast and P = p_ref.

vector< double >	m_g0_RT
	Vector containing the species reference Gibbs functions at T = m_tlast and P = p_ref.

vector< double >	m_s0_R
	Vector containing the species reference entropies at T = m_tlast and P = p_ref.

vector< double >	m_V0
	Vector containing the species reference molar volumes.

vector< double >	m_hss_RT
	Vector containing the species Standard State enthalpies at T = m_tlast and P = m_plast.

vector< double >	m_cpss_R
	Vector containing the species Standard State constant pressure heat capacities at T = m_tlast and P = m_plast.

vector< double >	m_gss_RT
	Vector containing the species Standard State Gibbs functions at T = m_tlast and P = m_plast.

vector< double >	m_sss_R
	Vector containing the species Standard State entropies at T = m_tlast and P = m_plast.

vector< double >	m_Vss
	Vector containing the species standard state volumes at T = m_tlast and P = m_plast.

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

AnyMap	m_input
	Data supplied via setParameters.

double	m_phi = 0.0
	Stored value of the electric potential for this phase. Units are Volts.

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

int	m_ssConvention = cSS_CONVENTION_TEMPERATURE
	Contains the standard state convention.

double	m_tlast = 0.0
	last value of the temperature processed by reference state

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

size_t	m_kk = 0
	Number of species in the phase.

size_t	m_ndim = 3
	Dimensionality of the phase.

vector< double >	m_speciesComp
	Atomic composition of the species.

vector< double >	m_speciesCharge
	Vector of species charges. length m_kk.

map< string, shared_ptr< Species > >	m_species

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

bool	m_caseSensitiveSpecies = false
	Flag determining whether case sensitive species names are enforced.

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.

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

Private Attributes
vector< double >	m_tmpV
	vector of size m_kk, used as a temporary holding area.

vector< double >	IMS_lnActCoeffMolal_
	Logarithm of the molal activity coefficients.

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() will cause an exception to be thrown.
double	isothermalCompressibility () const override
	The isothermal compressibility. Units: 1/Pa.

double	thermalExpansionCoeff () const override
	The thermal expansion coefficient. Units: 1/K.

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

Additional Inherited Members
Protected Member Functions inherited from MolalityVPSSTP
void	getCsvReportData (vector< string > &names, vector< vector< double > > &data) const override
	Fills `names` and `data` with the column names and species thermo properties to be included in the output of the reportCSV method.

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

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

Protected Member Functions inherited from VPStandardStateTP
virtual void	calcDensity ()
	Calculate the density of the mixture using the partial molar volumes and mole fractions as input.

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

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

const vector< double > &	Gibbs_RT_ref () const

virtual void	getParameters (AnyMap &phaseNode) const
	Store the parameters of a ThermoPhase object such that an identical one could be reconstructed using the newThermo(AnyMap&) function.

virtual void	getCsvReportData (vector< string > &names, vector< vector< double > > &data) const
	Fills `names` and `data` with the column names and species thermo properties to be included in the output of the reportCSV method.

Protected Member Functions inherited from Phase
void	assertCompressible (const string &setter) const
	Ensure that phase is compressible.

void	assignDensity (const double density_)
	Set the internally stored constant density (kg/m^3) of the phase.

void	setMolecularWeight (const int k, const double mw)
	Set the molecular weight of a single species to a given value.

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

Constructor & Destructor Documentation

◆ IdealMolalSoln()

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

explicit

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. If blank, an empty phase will be created.
id	id of the phase within the input file

Definition at line 37 of file IdealMolalSoln.cpp.

Member Function Documentation

◆ type()

string type ( ) const

inlineoverridevirtual

String indicating the thermodynamic model implemented.

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

Since: Starting in Cantera 3.0, the name returned by this method corresponds to the canonical name used in the YAML input format.

Reimplemented from Phase.

Definition at line 81 of file IdealMolalSoln.h.

◆ isIdeal()

bool isIdeal ( ) const

inlineoverridevirtual

Boolean indicating whether phase is ideal.

Reimplemented from ThermoPhase.

Definition at line 85 of file IdealMolalSoln.h.

◆ enthalpy_mole()

double enthalpy_mole ( ) const

overridevirtual

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 48 of file IdealMolalSoln.cpp.

◆ intEnergy_mole()

double intEnergy_mole ( ) const

overridevirtual

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 54 of file IdealMolalSoln.cpp.

◆ entropy_mole()

double entropy_mole ( ) const

overridevirtual

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 60 of file IdealMolalSoln.cpp.

◆ gibbs_mole()

double gibbs_mole ( ) const

overridevirtual

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 66 of file IdealMolalSoln.cpp.

◆ cp_mole()

double cp_mole ( ) const

overridevirtual

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 72 of file IdealMolalSoln.cpp.

◆ calcDensity()

void calcDensity ( )

overrideprotectedvirtual

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 function is not a member of the ThermoPhase base class.

Reimplemented from VPStandardStateTP.

Definition at line 80 of file IdealMolalSoln.cpp.

◆ isothermalCompressibility()

double isothermalCompressibility ( ) const

overridevirtual

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 87 of file IdealMolalSoln.cpp.

◆ thermalExpansionCoeff()

double thermalExpansionCoeff ( ) const

overridevirtual

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 92 of file IdealMolalSoln.cpp.

◆ standardConcentrationUnits()

Units standardConcentrationUnits ( ) const

overridevirtual

Returns the units of the "standard concentration" for this phase.

These are the units of the values returned by the functions getActivityConcentrations() and standardConcentration(), which can vary between different ThermoPhase-derived classes, or change within a single class depending on input options. See the documentation for standardConcentration() for the derived class for specific details.

Reimplemented from ThermoPhase.

Definition at line 99 of file IdealMolalSoln.cpp.

◆ getActivityConcentrations()

void getActivityConcentrations ( double * c ) const

overridevirtual

This method returns an array of generalized concentrations.

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

Parameters

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

Reimplemented from ThermoPhase.

Definition at line 109 of file IdealMolalSoln.cpp.

◆ standardConcentration()

double standardConcentration ( size_t k = 0 ) const

overridevirtual

Return the standard concentration for the kth species.

The standard concentration \( C^0_k \) used to normalize the activity (that is, 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 (such as 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 ThermoPhase.

Definition at line 126 of file IdealMolalSoln.cpp.

◆ getActivities()

void getActivities ( double * ac ) const

overridevirtual

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 ThermoPhase.

Definition at line 142 of file IdealMolalSoln.cpp.

◆ getMolalityActivityCoefficients()

void getMolalityActivityCoefficients ( double * acMolality ) const

overridevirtual

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 171 of file IdealMolalSoln.cpp.

◆ getChemPotentials()

void getChemPotentials ( double * mu ) const

overridevirtual

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 193 of file IdealMolalSoln.cpp.

◆ getPartialMolarEnthalpies()

void getPartialMolarEnthalpies ( double * hbar ) const

overridevirtual

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 231 of file IdealMolalSoln.cpp.

◆ getPartialMolarIntEnergies()

void getPartialMolarIntEnergies ( double * hbar ) const

overridevirtual

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

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

\[ \bar u_k(T,P) = \hat u^{ref}_k(T) \]

Parameters

hbar	Output vector of partial molar internal energies, length m_kk

Reimplemented from ThermoPhase.

Definition at line 239 of file IdealMolalSoln.cpp.

◆ getPartialMolarEntropies()

void getPartialMolarEntropies ( double * sbar ) const

overridevirtual

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 247 of file IdealMolalSoln.cpp.

◆ getPartialMolarVolumes()

void getPartialMolarVolumes ( double * vbar ) const

overridevirtual

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 276 of file IdealMolalSoln.cpp.

◆ getPartialMolarCp()

void getPartialMolarCp ( double * cpbar ) const

overridevirtual

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 281 of file IdealMolalSoln.cpp.

◆ addSpecies()

bool addSpecies ( shared_ptr< Species > spec )

overridevirtual

Add a Species to this Phase.

Returns true if the species was successfully added, or false if the species was ignored.

Derived classes which need to size arrays according to the number of species should overload this method. The derived class implementation should call the base class method, and, if this returns true (indicating that the species has been added), adjust their array sizes accordingly.

See also: ignoreUndefinedElements addUndefinedElements throwUndefinedElements

Reimplemented from Phase.

Definition at line 293 of file IdealMolalSoln.cpp.

◆ initThermo()

void initThermo ( )

overridevirtual

Initialize the ThermoPhase object after all species have been set up.

This method is provided to allow subclasses to perform any initialization required after all species have been added. For example, it might be used to resize internal work arrays that must have an entry for each species. The base class implementation does nothing, and subclasses that do not require initialization do not need to overload this method. Derived classes which do override this function should call their parent class's implementation of this function as their last action.

When importing from an AnyMap phase description (or from a YAML file), setupPhase() adds all the species, stores the input data in m_input, and then calls this method to set model parameters from the data stored in m_input.

Reimplemented from ThermoPhase.

Definition at line 304 of file IdealMolalSoln.cpp.

◆ getParameters()

void getParameters ( AnyMap & phaseNode ) const

overridevirtual

Store the parameters of a ThermoPhase object such that an identical one could be reconstructed using the newThermo(AnyMap&) function.

This does not include user-defined fields available in input().

Reimplemented from ThermoPhase.

Definition at line 331 of file IdealMolalSoln.cpp.

◆ setStandardConcentrationModel()

void setStandardConcentrationModel ( const string & model )

Set the standard concentration model.

Must be one of 'unity', 'species-molar-volume', or 'solvent-molar-volume'. The default is 'solvent-molar-volume'.

model	ActivityConc	StandardConc
unity	\( {m_k}/ { m^{\Delta}} \)	\( 1.0 \)
species-molar-volume	\( m_k / (m^{\Delta} V_k) \)	\( 1.0 / V_k \)
solvent-molar-volume	\( m_k / (m^{\Delta} V^0_0) \)	\( 1.0 / V^0_0 \)

Definition at line 373 of file IdealMolalSoln.cpp.

◆ setCutoffModel()

void setCutoffModel ( const string & model )

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

Definition at line 389 of file IdealMolalSoln.cpp.

◆ 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 405 of file IdealMolalSoln.cpp.

◆ 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 506 of file IdealMolalSoln.cpp.

Member Data Documentation

◆ m_speciesMolarVolume

vector<double> m_speciesMolarVolume

protected

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

Definition at line 394 of file IdealMolalSoln.h.

◆ m_formGC

int m_formGC = 2

protected

The standard concentrations can have one of three different forms: 0 = 'unity', 1 = 'species-molar-volume', 2 = 'solvent-molar-volume'.

See setStandardConcentrationModel().

Definition at line 401 of file IdealMolalSoln.h.

◆ IMS_typeCutoff_

int IMS_typeCutoff_ = 0

protected

Cutoff type.

Definition at line 404 of file IdealMolalSoln.h.

◆ m_tmpV

vector<double> m_tmpV

mutableprivate

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

Definition at line 408 of file IdealMolalSoln.h.

◆ IMS_lnActCoeffMolal_

vector<double> IMS_lnActCoeffMolal_

mutableprivate

Logarithm of the molal activity coefficients.

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

Definition at line 414 of file IdealMolalSoln.h.

◆ IMS_X_o_cutoff_

double IMS_X_o_cutoff_

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

Definition at line 418 of file IdealMolalSoln.h.

◆ IMS_gamma_o_min_

double IMS_gamma_o_min_

gamma_o value for the cutoff process at the zero solvent point

Definition at line 421 of file IdealMolalSoln.h.

◆ IMS_gamma_k_min_

double IMS_gamma_k_min_

gamma_k minimum for the cutoff process at the zero solvent point

Definition at line 424 of file IdealMolalSoln.h.

◆ IMS_slopefCut_

double 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 428 of file IdealMolalSoln.h.

◆ IMS_slopegCut_

double 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 432 of file IdealMolalSoln.h.

◆ IMS_cCut_

double IMS_cCut_

Definition at line 436 of file IdealMolalSoln.h.

◆ IMS_dfCut_

double IMS_dfCut_ = 0.0

Definition at line 437 of file IdealMolalSoln.h.

◆ IMS_efCut_

double IMS_efCut_ = 0.0

Definition at line 438 of file IdealMolalSoln.h.

◆ IMS_afCut_

double IMS_afCut_ = 0.0

Definition at line 439 of file IdealMolalSoln.h.

◆ IMS_bfCut_

double IMS_bfCut_ = 0.0

Definition at line 440 of file IdealMolalSoln.h.

◆ IMS_dgCut_

double IMS_dgCut_ = 0.0

Definition at line 441 of file IdealMolalSoln.h.

◆ IMS_egCut_

double IMS_egCut_ = 0.0

Definition at line 442 of file IdealMolalSoln.h.

◆ IMS_agCut_

double IMS_agCut_ = 0.0

Definition at line 443 of file IdealMolalSoln.h.

◆ IMS_bgCut_

double IMS_bgCut_ = 0.0

Definition at line 444 of file IdealMolalSoln.h.

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

Detailed Description

Public Member Functions

Public Attributes

Protected Attributes

Private Member Functions

Private Attributes

Mechanical Equation of State Properties

Additional Inherited Members

Constructor & Destructor Documentation

◆ IdealMolalSoln()

Member Function Documentation

◆ type()

◆ isIdeal()

◆ enthalpy_mole()

◆ intEnergy_mole()

◆ entropy_mole()

◆ gibbs_mole()

◆ cp_mole()

◆ calcDensity()

◆ isothermalCompressibility()

◆ thermalExpansionCoeff()

◆ standardConcentrationUnits()

◆ getActivityConcentrations()

◆ standardConcentration()

◆ getActivities()

◆ getMolalityActivityCoefficients()

◆ getChemPotentials()

◆ getPartialMolarEnthalpies()

◆ getPartialMolarIntEnergies()

◆ getPartialMolarEntropies()

◆ getPartialMolarVolumes()

◆ getPartialMolarCp()

◆ addSpecies()

◆ initThermo()

◆ getParameters()

◆ 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_

◆ IMS_cCut_

◆ IMS_dfCut_

◆ IMS_efCut_

◆ IMS_afCut_

◆ IMS_bfCut_

◆ IMS_dgCut_

◆ IMS_egCut_

◆ IMS_agCut_

◆ IMS_bgCut_