Reaktoro 
A unified framework for modeling chemically reactive systems
Reaktoro::AqueousSpecies Class Reference

Detailed Description

A type to represent an aqueous species.

#include <AqueousSpecies.hpp>

Inheritance diagram for Reaktoro::AqueousSpecies:
Collaboration diagram for Reaktoro::AqueousSpecies:

Public Member Functions

 AqueousSpecies ()
 Construct a default AqueousSpecies instance.
 
 AqueousSpecies (const Species &species)
 Construct an AqueousSpecies instance from a Species instance.
 
auto setCharge (double value) -> void
 Set the charge of the aqueous species.
 
auto setDissociation (const std::map< std::string, double > &dissociation) -> void
 Set the dissociation of a neutral aqueous species into charged species. More...
 
auto setThermoData (const AqueousSpeciesThermoData &thermo) -> void
 Set the thermodynamic data of the aqueous species.
 
auto charge () const -> double
 Return the electrical charge of the aqueous species.
 
auto dissociation () const -> const std::map< std::string, double > &
 Return the dissociation of the aqueous species.
 
auto thermoData () const -> const AqueousSpeciesThermoData &
 Return the thermodynamic data of the aqueous species.
 
- Public Member Functions inherited from Reaktoro::Species
 Species ()
 Construct a default Species instance.
 
auto setName (std::string name) -> void
 Set the name of the species.
 
auto setFormula (std::string formula) -> void
 Set the formula of the species.
 
auto setElements (const std::map< Element, double > &elements) -> void
 Set the elements of the species.
 
auto numElements () const -> unsigned
 Return the number of elements of the species.
 
auto name () const -> std::string
 Return the name of the species.
 
auto formula () const -> std::string
 Return the formula of the species.
 
auto elements () const -> const std::map< Element, double > &
 Return the elements that compose the species and their coefficients.
 
auto molarMass () const -> double
 Return the molar mass of the species (in units of kg/mol).
 
auto charge () const -> double
 Return the electrical charge of the species.
 
auto elementCoefficient (std::string element) const -> double
 Return the stoichiometry of an element in the species.
 

Member Function Documentation

auto Reaktoro::AqueousSpecies::setDissociation ( const std::map< std::string, double > &  dissociation) -> void

Set the dissociation of a neutral aqueous species into charged species.

For example, the dissociation of the aqueous species CaCl2(aq) produces 1 atom of Ca2+ and 2 atoms of Cl-.


The documentation for this class was generated from the following files:
  • Reaktoro/Thermodynamics/Species/AqueousSpecies.hpp
  • Reaktoro/Thermodynamics/Species/AqueousSpecies.cpp