chemmisol::AqueousSpecies Class Reference

#include <species.h>

Inheritance diagram for chemmisol::AqueousSpecies:

Collaboration diagram for chemmisol::AqueousSpecies:

Public Member Functions
	AqueousSpecies (const std::string &name, std::size_t id, double C)
Phase	getPhase () const override
void	incrementConcentration (double extent) override
double	concentration () const override
double	concentration (double quantity) const override
double	quantity (double activity) const override
std::complex< double >	quantity (std::complex< double > activity) const override
double	activity (double concentration) const override
void	setActivity (double activity) override
Public Member Functions inherited from chemmisol::ChemicalSpecies
const std::string &	getName () const
std::size_t	getIndex () const
double	activity () const
double	quantity () const

Static Public Attributes
static const double	V

Additional Inherited Members
Protected Member Functions inherited from chemmisol::ChemicalSpecies
	ChemicalSpecies (const std::string &name, std::size_t index)

Detailed Description

Aqueous species implementation.

The concentration of an aqueous component is defined as C=n/V where n is the component quantity and V is the volume of the solution. A concentration is usually expressed in mol/L (molar).

The activity of an aqueous component is defined as C/C0 where C0 is the standard state concentration defined as 1mol/L.

Constructor & Destructor Documentation

AqueousSpecies()

chemmisol::AqueousSpecies::AqueousSpecies ( const std::string &  name, std::size_t  id, double  C  )

inline

Defines a new AqueousSpecies and initializes its concentration to C. It is the responsibility of the user to ensure unit consistency. Predefined units can be used for this purpose, for example:

using namespace mineral;
AqueousSpecies species("Na+", i, 0.1*mol/l);

Member Function Documentation

getPhase()

Phase chemmisol::AqueousSpecies::getPhase ( ) const

inlineoverridevirtual

Phase of the chemical species.

Implements chemmisol::ChemicalSpecies.

incrementConcentration()

void chemmisol::AqueousSpecies::incrementConcentration ( double  extent )

inlineoverridevirtual

Increments the concentration of the current component, considering that its absolute quantity is incremented by extent.

For components in solution, this is typically C = C + extent/V.

Parameters

extent

Quantity of the current component added to the system

Implements chemmisol::ChemicalSpecies.

concentration() [1/2]

double chemmisol::AqueousSpecies::concentration ( ) const

inlineoverridevirtual

Returns the current concentration of the component.

The theoretical definition of the concentration might vary depending on the nature of the component (aqueous, gaz, mineral...).

Returns

Current concentration of the component

Implements chemmisol::ChemicalSpecies.

concentration() [2/2]

double chemmisol::AqueousSpecies::concentration ( double  quantity ) const

inlineoverridevirtual

Computes the concentration of the current component corresponding to the specified quantity.

Notice that quantity might be different from quantity(), and that this call does not modify the concentration of the current component.

Parameters

quantity

Quantity of the component

Returns

Computed concentration of the component

Implements chemmisol::ChemicalSpecies.

quantity() [1/2]

double chemmisol::AqueousSpecies::quantity ( double  activity ) const

inlineoverridevirtual

Computes the quantity of the current component corresponding to the specified concentration.

Notice that activity might be different from activity(), and that this call does not modify the quantity of the current component.

Parameters

activity

Activity of the component

Returns

Computed quantity of the component

Implements chemmisol::ChemicalSpecies.

quantity() [2/2]

std::complex< double > chemmisol::AqueousSpecies::quantity ( std::complex< double >  activity ) const

inlineoverridevirtual

Implements chemmisol::ChemicalSpecies.

activity()

double chemmisol::AqueousSpecies::activity ( double  concentration ) const

inlineoverridevirtual

Computes the activity of the current component corresponding to the specified concentration.

Notice that concentration might be different from concentration(), and that this call does not modify the activity of the current component.

Parameters

concentration

Concentration of the component

Returns

Computed activity of the component

Implements chemmisol::ChemicalSpecies.

setActivity()

void chemmisol::AqueousSpecies::setActivity ( double  activity )

inlineoverridevirtual

Sets the activity of the chemical species. The quantity() and concentration() values are updated accordingly.

Implements chemmisol::ChemicalSpecies.

Member Data Documentation

V

const double chemmisol::AqueousSpecies::V

static

Solution volume. Currently fixed to 1 liter.

Notice that the concentration() and activity() of aqueous species do not depend on the volume.

If quantities for a different volume are required, it is currently recommend to use concentration() as output and to manually convert the result to a quantity with the formula n=C*V.

Notice that chemmisol currently does not handle reactions with a variable volume.

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

• include/chemmisol/chemical/species.h