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

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

#include <AqueousProps.hpp>

Public Member Functions

 AqueousProps (ChemicalSystem const &system)
 Construct an uninitialized AqueousProps object with given chemical system.
 
 AqueousProps (ChemicalState const &state)
 Construct an AqueousProps object with given chemical state of the system.
 
 AqueousProps (ChemicalProps const &props)
 Construct an AqueousProps object with given chemical properties of the system.
 
 AqueousProps (AqueousProps const &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 (StringOrIndex const &species, ActivityModelGenerator const &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 (ChemicalState const &state) -> void
 Update the aqueous properties with given chemical state of the system.
 
auto update (ChemicalProps const &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 charge () const -> real
 Return the electric charge in the aqueous phase (in mol).
 
auto chargeMolality () const -> real
 Return the molality concentration in the aqueous phase (in molal).
 
auto elementMolality (StringOrIndex const &symbol) const -> real
 Return the molality of an element (in molal).
 
auto elementMolalities () const -> ArrayXr
 Return the molality concentrations of the elements (in molal).
 
auto speciesMolality (StringOrIndex const &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 (StringOrIndex const &species) const -> real
 Return the saturation index ( \(\mathrm{SI} \equiv \log \Omega = \log \mathrm{IAP}/K\)) of a non-aqueous species. More...
 
auto saturationIndices () const -> ArrayXr
 Return the saturation indices of all non-aqueous species. More...
 
auto saturationRatio (StringOrIndex const &species) const -> real
 Return the saturation ratio ( \(\mathrm{SR} \equiv \Omega = \mathrm{IAP}/K\)) of a non-aqueous species. More...
 
auto saturationRatios () const -> ArrayXr
 Return the saturation ratios of all non-aqueous species. More...
 
auto saturationRatiosLn () const -> ArrayXr
 Return the saturation ratios of all non-aqueous species (in natural log). More...
 
auto props () const -> ChemicalProps const &
 Return the underlying ChemicalProps object.
 
auto system () const -> ChemicalSystem const &
 Return the underlying ChemicalSystem object.
 
auto phase () const -> Phase const &
 Return the underlying Phase object corresponding to the aqueous phase.
 
auto output (std::ostream &out) const -> void
 Output the properties of the aqueous phase to a stream.
 
auto output (String const &filename) const -> void
 Output the properties of the aqueous phase to a file.
 
auto saturationIndexLn (StringOrIndex const &species) const -> real
 Return the saturation index of a given species (in natural log). More...
 
auto saturationIndexLg (StringOrIndex const &species) const -> real
 Return the saturation index of a given species (in log base 10). 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...
 

Static Public Member Functions

static auto compute (ChemicalProps const &props) -> AqueousProps const &
 Compute an AqueousProps object with given ChemicalProps object. More...
 

Detailed Description

The chemical properties of an aqueous phase.

Member Function Documentation

◆ compute()

static auto compute ( ChemicalProps const &  props) -> AqueousProps const &
static

Compute an AqueousProps object with given ChemicalProps object.

Use this method if your model (e.g., reaction rate model) depends on an AqueousProps object and you are repeatedly constructing an AqueousProps object and updating it with the same ChemicalProps object, with same internal state. For example, when calculating mineral saturation indices on mineral reaction rates, each individual rate model requires building an AqueousProps object and updating it with the system's current ChemicalProps. By using this method, you take advantage of memoization optimization. If you supply a ChemicalProps object twice to this method with unchanged internal state, on the second call you will get a cached AqueousProps object.

◆ setActivityModel()

auto setActivityModel ( StringOrIndex const &  species,
ActivityModelGenerator const &  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 ( StringOrIndex const &  species) const -> real

Return the saturation index ( \(\mathrm{SI} \equiv \log \Omega = \log \mathrm{IAP}/K\)) of a non-aqueous species.

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.

◆ saturationRatio()

auto saturationRatio ( StringOrIndex const &  species) const -> real

Return the saturation ratio ( \(\mathrm{SR} \equiv \Omega = \mathrm{IAP}/K\)) of a non-aqueous species.

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

◆ saturationRatios()

auto saturationRatios ( ) const -> ArrayXr

Return the saturation ratios of all non-aqueous species.

These non-aqueous species can be obtained with saturationSpecies.

◆ saturationRatiosLn()

auto saturationRatiosLn ( ) const -> ArrayXr

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

These non-aqueous species can be obtained with saturationSpecies.

◆ saturationIndexLn()

auto saturationIndexLn ( StringOrIndex const &  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 ( StringOrIndex const &  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.

◆ 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: