AqueousProps Class Reference

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 explicitly conservative form of 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

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

alkalinity()

auto alkalinity

(

)

const -> real

Return the explicitly conservative form of 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:

\[ \mathrm{Alk=[Na^{+}]+[K^{+}]+2[Ca^{2+}]+2[Mg^{2+}]-[Cl^{-}]-[Br^{-}]-[NO_{3}^{-}]-2[SO_{4}^{2-}] -[TPO_{4}]+[TNH_{3}]-2[TSO_{4}]-[THF]-[THNO_{2}]}, \]

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. The above formula considers the contributions of biogeochemical processes (if any). See https://doi.org/10.1016/j.marchem.2007.01.006 (Wolf-Gladrow et al. (2007)) for further details.

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

species

The 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

species

The 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

species

The 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

species

The 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:

• Reaktoro/Utils/AqueousProps.hpp