A type used to describe an aqueous mixture. More...

#include <AqueousMixture.hpp>

Public Member Functions
	AqueousMixture ()
	Construct a default AqueousMixture instance.

	AqueousMixture (SpeciesList const &species)
	Construct an AqueousMixture instance with given species.

auto	clone () const -> AqueousMixture
	Return a deep copy of this AqueousMixture object.

auto	withWaterDensityFn (Fn< real(real, real)> rho) const -> AqueousMixture
	Return a copy of this AqueousMixture object with replaced function for water density calculation.

auto	withWaterDielectricConstantFn (Fn< real(real, real)> epsilon) const -> AqueousMixture
	Return a copy of this AqueousMixture object with replaced function for water dielectric constant calculation.

auto	species (Index idx) const -> Species const &
	Return the aqueous species in the mixture with given index.

auto	species () const -> SpeciesList const &
	Return the aqueous species in the mixture.

auto	neutral () const -> SpeciesList const &
	Return the neutral aqueous solutes in the mixture.

auto	charged () const -> SpeciesList const &
	Return the charged aqueous solutes in the mixture.

auto	cations () const -> SpeciesList const &
	Return the cation solutes in the mixture.

auto	anions () const -> SpeciesList const &
	Return the anion solutes in the mixture.

auto	water () const -> Species const &
	Return the aqueous solvent species in the mixture.

auto	indicesNeutral () const -> Indices const &
	Return the indices of the neutral aqueous solutes in the mixture.

auto	indicesCharged () const -> Indices const &
	Return the indices of the charged aqueous solutes in the mixture.

auto	indicesCations () const -> Indices const &
	Return the indices of the cations in the mixture.

auto	indicesAnions () const -> Indices const &
	Return the indices of the anions in the mixture.

auto	indexWater () const -> Index
	Return the index of the solvent species in the mixture.

auto	charges () const -> ArrayXdConstRef
	Return the electric charges of the aqueous species in the mixture.

auto	dissociationMatrix () const -> MatrixXdConstRef
	Return the dissociation matrix of the neutral species into charged species. More...

auto	state (real T, real P, ArrayXrConstRef x) const -> AqueousMixtureState
	Calculate the state of the aqueous mixture. More...

Static Public Member Functions
static auto	setDefaultWaterDensityFn (Fn< real(real, real)> rho) -> void
	Set the default function for water density calculation when creating AqueousMixture objects.

static auto	setDefaultWaterDielectricConstantFn (Fn< real(real, real)> epsilon) -> void
	Set the default function for water dielectric constant calculation when creating AqueousMixture objects.

static auto	resetDefaultWaterDensityFn () -> void
	Reset the default function for water density calculation when creating AqueousMixture objects. More...

static auto	resetDefaultWaterDielectricConstantFn () -> void
	Reset the default function for water dielectric constant calculation when creating AqueousMixture objects. More...

Detailed Description

A type used to describe an aqueous mixture.

The AqueousMixture class is defined as a collection of Species objects, representing, therefore, a mixture of aqueous species. Its main purpose is to provide the necessary operations in the calculation of activities of aqueous species. It implements methods for the calculation of mole fractions, molalities, stoichiometric molalities, and effective and stoichiometric ionic strengths. In addition, it provides methods that retrieves information about the ionic, neutral and complex species.

Member Function Documentation

◆ dissociationMatrix()

auto dissociationMatrix ( ) const -> MatrixXdConstRef

Return the dissociation matrix of the neutral species into charged species.

The dissociation matrix of the aqueous mixture is defined so that its entry (i, j) corresponds to the stoichiometric coefficient of the j-th charged species in the i-th neutral species. It is used to compute stoichiometric molalities of the charged species as well as the stoichiometric ionic strength of the mixture.

◆ state()

auto state	(	real	T,
		real	P,
		ArrayXrConstRef	x
	)		const -> AqueousMixtureState

Calculate the state of the aqueous mixture.

Parameters

T	The temperature (in K)
P	The pressure (in Pa)
x	The mole fractions of the species in the mixture

◆ resetDefaultWaterDensityFn()

static auto resetDefaultWaterDensityFn ( ) -> void

static

Reset the default function for water density calculation when creating AqueousMixture objects.

The default function is the one that returns the density of water at 25°C and 1 atm: ρ = 997.04703901770279 kg/m3 (via Wagner-Pruss equation)

◆ resetDefaultWaterDielectricConstantFn()

static auto resetDefaultWaterDielectricConstantFn ( ) -> void

static

Reset the default function for water dielectric constant calculation when creating AqueousMixture objects.

The default function is the one that returns the density of water at 25°C and 1 atm: ϵ = 78.245144808202397 (via Jonhson-Norton equation)

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

Reaktoro/Models/ActivityModels/Support/AqueousMixture.hpp