Reaktoro  v2.0.0
A unified framework for modeling chemically reactive systems
AqueousProps Class Reference

The chemical properties of an aqueous phase. More...

#include <AqueousProps.hpp>

Public Member Functions

 AqueousProps (const ChemicalSystem &system)
 Construct an uninitialized AqueousProps object with given chemical system.
 
 AqueousProps (const ChemicalState &state)
 Construct an AqueousProps object with given chemical state of the system.
 
 AqueousProps (const ChemicalProps &props)
 Construct an AqueousProps object with given chemical properties of the system.
 
 AqueousProps (const AqueousProps &other)
 Construct a copy of a AqueousProps object.
 
virtual ~AqueousProps ()
 Destroy this AqueousProps object.
 
auto operator= (AqueousProps other) -> AqueousProps &
 Assign a AqueousProps object to this object.
 
auto setActivityModel (const StringOrIndex &species, const ActivityModelGenerator &generator) -> void
 Set an activity model for a non-aqueous species that will be used in the calculation of its saturation index. More...
 
auto update (const ChemicalState &state) -> void
 Update the aqueous properties with given chemical state of the system.
 
auto update (const ChemicalProps &props) -> void
 Update the aqueous properties with given chemical properties of the system.
 
auto temperature () const -> real
 Return the temperature of the aqueous phase (in K).
 
auto pressure () const -> real
 Return the pressure of the aqueous phase (in Pa).
 
auto waterAmount () const -> real
 Return the amount of solvent water in the aqueous phase (in mol).
 
auto waterMass () const -> real
 Return the mass of solvent water in the aqueous phase (in kg).
 
auto elementMolality (const StringOrIndex &symbol) const -> real
 Return the molality of an element (in molal).
 
auto elementMolalities () const -> ArrayXr
 Return the molality concentrations of the elements in (in molal).
 
auto speciesMolality (const StringOrIndex &name) const -> real
 Return the molality of an aqueous solute species (in molal).
 
auto speciesMolalities () const -> ArrayXr
 Return the molality concentrations of the species (in molal).
 
auto ionicStrength () const -> real
 Return the effective ionic strength of the aqueous phase (in molal). Equivalent to ionicStrengthEffective.
 
auto ionicStrengthEffective () const -> real
 Return the effective ionic strength of the aqueous phase (in molal).
 
auto ionicStrengthStoichiometric () const -> real
 Return the stoichiometric ionic strength of the aqueous phase (in molal).
 
auto pH () const -> real
 Return the pH of the aqueous phase.
 
auto pE () const -> real
 Return the pE of the aqueous phase.
 
auto Eh () const -> real
 Return the reduction potential of the aqueous phase (in V).
 
auto alkalinity () const -> real
 Return the total alkalinity of the aqueous phase (in eq/L). More...
 
auto saturationSpecies () const -> SpeciesList
 Return the non-aqueous species that could be formed from the aqueous solution. More...
 
auto saturationIndex (const StringOrIndex &species) const -> real
 Return the saturation index of a given species. More...
 
auto saturationIndexLn (const StringOrIndex &species) const -> real
 Return the saturation index of a given species (in natural log). More...
 
auto saturationIndexLg (const StringOrIndex &species) const -> real
 Return the saturation index of a given species (in log base 10). More...
 
auto saturationIndices () const -> ArrayXr
 Return the saturation indices of all non-aqueous species. More...
 
auto saturationIndicesLn () const -> ArrayXr
 Return the saturation indices of all non-aqueous species (in natural log). More...
 
auto saturationIndicesLg () const -> ArrayXr
 Return the saturation indices of all non-aqueous species (in log base 10). More...
 
auto phase () const -> const Phase &
 Return the underlying Phase object for the aqueous phase.
 
auto output (std::ostream &out) const -> void
 Output the properties of the aqueous phase to a stream.
 
auto output (const String &filename) const -> void
 Output the properties of the aqueous phase to a file.
 

Detailed Description

The chemical properties of an aqueous phase.

Member Function Documentation

◆ setActivityModel()

auto setActivityModel ( const StringOrIndex species,
const ActivityModelGenerator generator 
) -> void

Set an activity model for a non-aqueous species that will be used in the calculation of its saturation index.

Parameters
speciesThe name or index of the non-aqueous species in the list of species returned by saturationSpecies.
generatorThe activity model generator to be assigned for the non-aqueous species.

◆ alkalinity()

auto alkalinity ( ) const -> real

Return the total alkalinity of the aqueous phase (in eq/L).

The total alkalinity (Alk) of the aqueous phase is by default calculated as the acid neutralizing capacity (ANC) of the solution using the formula:

\[ \mathrm{Alk=[Na^{+}]+[K^{+}]+2[Ca^{2+}]+2[Mg^{2+}]-[Cl^{-}]-2[SO_{4}^{2-}]}, \]

where \([\mathrm{species}]\) is the free molar concentration (mol/L) of the species in the solution. This formula is simpler, derived from the charge balance condition, and equivalent to the standard formula of total alkalinity.

◆ saturationSpecies()

auto saturationSpecies ( ) const -> SpeciesList

Return the non-aqueous species that could be formed from the aqueous solution.

This method returns, for example, gaseous and mineral species that could form when the aqueous solution is saturated with respect to them.

◆ saturationIndex()

auto saturationIndex ( const StringOrIndex species) const -> real

Return the saturation index of a given species.

Parameters
speciesThe name or index of the non-aqueous species in the list of species returned by saturationSpecies.

◆ saturationIndexLn()

auto saturationIndexLn ( const StringOrIndex species) const -> real

Return the saturation index of a given species (in natural log).

Parameters
speciesThe name or index of the non-aqueous species in the list of species returned by saturationSpecies.

◆ saturationIndexLg()

auto saturationIndexLg ( const StringOrIndex species) const -> real

Return the saturation index of a given species (in log base 10).

Parameters
speciesThe name or index of the non-aqueous species in the list of species returned by saturationSpecies.

◆ saturationIndices()

auto saturationIndices ( ) const -> ArrayXr

Return the saturation indices of all non-aqueous species.

These non-aqueous species can be obtained with saturationSpecies.

◆ saturationIndicesLn()

auto saturationIndicesLn ( ) const -> ArrayXr

Return the saturation indices of all non-aqueous species (in natural log).

These non-aqueous species can be obtained with saturationSpecies.

◆ saturationIndicesLg()

auto saturationIndicesLg ( ) const -> ArrayXr

Return the saturation indices of all non-aqueous species (in log base 10).

These non-aqueous species can be obtained with saturationSpecies.


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