Reaktoro  v2.1.1
A unified framework for modeling chemically reactive systems
AqueousMixture Class Reference

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

#include <AqueousMixture.hpp>

Public Member Functions

 AqueousMixture ()
 Construct a default AqueousMixture instance.
 
 AqueousMixture (const SpeciesList &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 -> const Species &
 Return the aqueous species in the mixture with given index.
 
auto species () const -> const SpeciesList &
 Return the aqueous species in the mixture.
 
auto neutral () const -> const SpeciesList &
 Return the neutral aqueous solutes in the mixture.
 
auto charged () const -> const SpeciesList &
 Return the charged aqueous solutes in the mixture.
 
auto cations () const -> const SpeciesList &
 Return the cation solutes in the mixture.
 
auto anions () const -> const SpeciesList &
 Return the anion solutes in the mixture.
 
auto indicesNeutral () const -> const Indices &
 Return the indices of the neutral aqueous solutes in the mixture.
 
auto indicesCharged () const -> const Indices &
 Return the indices of the charged aqueous solutes in the mixture.
 
auto indicesCations () const -> const Indices &
 Return the indices of the cations in the mixture.
 
auto indicesAnions () const -> const Indices &
 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 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...
 

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
TThe temperature (in K)
PThe pressure (in Pa)
xThe mole fractions of the species in the mixture

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