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

Detailed Description

Provides convenient operations to initialize ChemicalSystem and ReactionSystem instances.

The ChemicalEditor class is used to conveniently create instances of classes ChemicalSystem and ReactionSystem.

Usage

The code below uses a ChemicalEditor instance to define a chemical system composed of an aqueous phase and a mineral phase. In addition, it defines a chemical reaction involving both aqueous and mineral species. Finally, the editor instance is used to create a ChemicalSystem instance and a ReactionSystem instance.

using namespace Reaktoro;
// A Database instance is necessary to create a ChemicalEditor instance
Database database("geodb.xml");
// Create the ChemicalEditor instance to setup the chemical system and reactions
// Define a chemical system with an aqueous and a mineral phase
editor.addAqueousPhase("H2O(l), H+, OH-, HCO3-, CO2(aq), Ca++");
editor.addMineralPhase("Calcite");
// Define a mineral reaction involving the mineral phase and the aqueous phase
editor.addMineralReaction("Calcite")
.setEquation("-1:Calcite, -1:H+, 1:HCO3-, 1:Ca++")
.setSpecificSurfaceArea(100.0, "cm2/g")
.addMechanism("logk = -5.81 mol/(m2*s), Ea = 23.5 kJ/mol")
.addMechanism("logk = -0.30 mol/(m2*s), Ea = 14.4 kJ/mol, a[H+] = 1.0");
// Create the ChemicalSystem and ReactionSystem instances
ChemicalSystem system = editor;
ReactionSystem reactions = editor;
See also
Database, ChemicalSystem, ReactionSystem, AqueousPhase, GaseousPhase, MineralPhase, AqueousSpecies, GaseousSpecies, MineralSpecies, MineralReaction

#include <ChemicalEditor.hpp>

Public Member Functions

 ChemicalEditor ()
 Construct a default ChemicalEditor instance. More...
 
 ChemicalEditor (const Database &database)
 Construct a ChemicalEditor instance with the provided database.
 
 ChemicalEditor (const ChemicalEditor &other)
 Construct a copy of the provided ChemicalEditor instance.
 
virtual ~ChemicalEditor ()
 Destroy the ChemicalEditor instance.
 
auto operator= (const ChemicalEditor &other) -> ChemicalEditor &
 Assign this ChemicalEditor instance with another.
 
auto setTemperatures (std::vector< double > values, std::string units) -> void
 Set the temperatures for constructing interpolation tables of thermodynamic properties. More...
 
auto setPressures (std::vector< double > values, std::string units) -> void
 Set the pressures for constructing interpolation tables of thermodynamic properties. More...
 
auto addPhase (const AqueousPhase &phase) -> AqueousPhase &
 Add an aqueous phase in the chemical editor. More...
 
auto addPhase (const GaseousPhase &phase) -> GaseousPhase &
 Add a gaseous phase in the chemical editor. More...
 
auto addPhase (const MineralPhase &phase) -> MineralPhase &
 Add a mineral phase in the chemical editor. More...
 
auto addReaction (const MineralReaction &reaction) -> MineralReaction &
 Add a mineral reaction in the chemical editor. More...
 
auto addAqueousPhase (std::vector< std::string > species) -> AqueousPhase &
 Add an aqueous phase in the chemical editor. More...
 
auto addAqueousPhase (std::initializer_list< std::string > species) -> AqueousPhase &
 
auto addAqueousPhase (std::string compounds) -> AqueousPhase &
 Add an aqueous phase in the chemical editor. More...
 
auto addGaseousPhase (std::vector< std::string > species) -> GaseousPhase &
 Add a gaseous phase in the chemical editor. More...
 
auto addGaseousPhase (std::initializer_list< std::string > species) -> GaseousPhase &
 
auto addGaseousPhase (std::string compounds) -> GaseousPhase &
 Add a gaseous phase in the chemical editor. More...
 
auto addMineralPhase (std::vector< std::string > species) -> MineralPhase &
 Add a mineral phase in the chemical editor. More...
 
auto addMineralPhase (std::initializer_list< std::string > species) -> MineralPhase &
 
auto addMineralPhase (std::string compounds) -> MineralPhase &
 Add a mineral phase in the chemical editor. More...
 
auto addMineralReaction (const MineralReaction &reaction) -> MineralReaction &
 Add a mineral reaction in the chemical editor. More...
 
auto addMineralReaction (std::string mineral) -> MineralReaction &
 Add a mineral reaction in the chemical editor. More...
 
auto aqueousPhase () const -> const AqueousPhase &
 Return the aqueous phase in the chemical editor.
 
auto aqueousPhase () -> AqueousPhase &
 Return the aqueous phase in the chemical editor.
 
auto gaseousPhase () const -> const GaseousPhase &
 Return the gaseous phase in the chemical editor.
 
auto gaseousPhase () -> GaseousPhase &
 Return the gaseous phase in the chemical editor.
 
auto mineralPhases () const -> const std::vector< MineralPhase > &
 Return the mineral phases in the chemical editor.
 
auto mineralPhases () -> std::vector< MineralPhase > &
 Return the mineral phases in the chemical editor.
 
auto createChemicalSystem () const -> ChemicalSystem
 Create a ChemicalSystem instance with the current state of the chemical editor.
 
auto createReactionSystem () const -> ReactionSystem
 Create a ReactionSystem instance with the current state of the chemical editor.
 
 operator ChemicalSystem () const
 Convert this ChemicalEditor instance to a ChemicalSystem instance.
 
 operator ReactionSystem () const
 Convert this ChemicalEditor instance to a ReactionSystem instance.
 

Constructor & Destructor Documentation

Reaktoro::ChemicalEditor::ChemicalEditor ( )

Construct a default ChemicalEditor instance.

The built-in database supcrt98.xml is used for the initialization of a ChemicalEditor instance using the default constructor.

Member Function Documentation

auto Reaktoro::ChemicalEditor::setTemperatures ( std::vector< double >  values,
std::string  units 
) -> void

Set the temperatures for constructing interpolation tables of thermodynamic properties.

Parameters
valuesThe temperature values
unitsThe units of the temperature values
auto Reaktoro::ChemicalEditor::setPressures ( std::vector< double >  values,
std::string  units 
) -> void

Set the pressures for constructing interpolation tables of thermodynamic properties.

Parameters
valuesThe pressure values
unitsThe units of the pressure values
auto Reaktoro::ChemicalEditor::addPhase ( const AqueousPhase phase) -> AqueousPhase&

Add an aqueous phase in the chemical editor.

Note that only one aqueous phase can exist in the chemical editor. So whenever this method is called, it has the effect of updating the current state of the aqueous phase in the editor.

Parameters
phaseThe AqueousPhase instance
Returns
A reference to the created AqueousPhase object.
auto Reaktoro::ChemicalEditor::addPhase ( const GaseousPhase phase) -> GaseousPhase&

Add a gaseous phase in the chemical editor.

Note that only one gaseous phase can exist in the chemical editor. So whenever this method is called, it has the effect of updating the current state of the gaseous phase in the editor.

Parameters
phaseThe GaseousPhase instance
Returns
A reference to the created GaseousPhase object.
auto Reaktoro::ChemicalEditor::addPhase ( const MineralPhase phase) -> MineralPhase&

Add a mineral phase in the chemical editor.

If a mineral phase with same name already exists, then the existing phase is replaced by the new one.

Parameters
phaseThe MineralPhase instance
Returns
A reference to the created MineralPhase object.
auto Reaktoro::ChemicalEditor::addReaction ( const MineralReaction reaction) -> MineralReaction&

Add a mineral reaction in the chemical editor.

Parameters
reactionThe MineralReaction instance
Returns
A reference to the created MineralReaction object.
auto Reaktoro::ChemicalEditor::addAqueousPhase ( std::vector< std::string >  species) -> AqueousPhase&

Add an aqueous phase in the chemical editor.

This method constructs an AqueousPhase object that represents an aqueous phase in the system. The AqueousPhase object is created by specifying the names of the species one by one. These species names must conform to those used in the database that was specified during the initialization of the ChemicalEditor object, otherwise an exception will be thrown. The example below describes an usage of this method for an aqueous phase that could be formed by mixing H2O, CO2 and NaCl.

#include <Reaktoro/Reaktoro.hpp> {delete}
using namespace Reaktoro; {delete}
editor.addAqueousPhase({"H2O(l)", "H+", "OH-", "HCO3-", "CO2(aq)", "Na+", "Cl-"});

An alternative way, in which to prior knowledge of the species names in the database is needed, consists of specifying a list of chemical element, compound, or substance names, and let the ChemicalEditor to figure out automatically which species from the loaded database should be added in the phase. This functionality is supported by method addAqueousPhase(std::string compounds).

Parameters
speciesA vector containing the names of the species.
Returns
A reference to the created AqueousPhase object.
See also
addGaseousPhase, addMineralPhase
auto Reaktoro::ChemicalEditor::addAqueousPhase ( std::initializer_list< std::string >  species) -> AqueousPhase&

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

auto Reaktoro::ChemicalEditor::addAqueousPhase ( std::string  compounds) -> AqueousPhase&

Add an aqueous phase in the chemical editor.

This method constructs an AqueousPhase object that represents an aqueous phase in the system. Instead of listing the names of the species one by one, which might require prior knowledge of the species names in the database, this method permits the AqueousPhase object to be constructed by using a list of chemical element names or a list of compound or substance names that might not represent names of species in the database. The list of compounds will be broken into a list of element names, and the database will then be searched for all species that could be formed out of those elements. These species will then be used to construct the AqueousPhase object. The example below describes three equivalent alternatives to construct an AqueousPhase object that represents an aqueous phase that could be formed by mixing H2O, CO2 and NaCl.

#include <Reaktoro/Reaktoro.hpp> {delete}
using namespace Reaktoro; {delete}
editor.addAqueousPhase("H2O CO2 NaCl");
editor.addAqueousPhase("HCNaCl");
editor.addAqueousPhase("H C Na Cl");
Note
If only one name is given in compounds, and this name corresponds to a species in the database, then the phase will be created with only that species. The example below will produce an AqueousPhase with only species H2O(l), and not a phase with all possible species that could result from the combination of chemical elements H and O.
#include <Reaktoro/Reaktoro.hpp> {delete}
using namespace Reaktoro; {delete}
editor.addAqueousPhase("H2O(l)");
This might not be relevant for an aqueous phase, which in general contains many species, but it is a convenient functionality for gaseous and mineral phases, for example, which might only contain one species of interest.
Parameters
compoundsA string containing a list of element or compound names.
Returns
A reference to the created AqueousPhase object.
See also
addGaseousPhase, addMineralPhase
auto Reaktoro::ChemicalEditor::addGaseousPhase ( std::vector< std::string >  species) -> GaseousPhase&

Add a gaseous phase in the chemical editor.

This method constructs a GaseousPhase object that represents a gaseous phase in the system. The GaseousPhase object is created by specifying the names of the species one by one. These species names must conform to those used in the database that was specified during the initialization of the ChemicalEditor object, otherwise an exception will be thrown. The example below describes an usage of this method for a gaseous phase that could be formed by mixing CH4 and O2.

#include <Reaktoro/Reaktoro.hpp> {delete}
using namespace Reaktoro; {delete}
editor.addGaseousPhase({"H2O(g)", "CO2(g)", "O2(g)", "CH4(g)"});

An alternative way, in which to prior knowledge of the species names in the database is needed, consists of specifying a list of chemical element, compound, or substance names, and let the ChemicalEditor to figure out automatically which species from the loaded database should be added in the phase. This functionality is supported by method addGaseousPhase(std::string compounds).

Parameters
speciesA vector containing the names of the species.
Returns
A reference to the created GaseousPhase object.
See also
addAqueousPhase, addMineralPhase
auto Reaktoro::ChemicalEditor::addGaseousPhase ( std::initializer_list< std::string >  species) -> GaseousPhase&

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

auto Reaktoro::ChemicalEditor::addGaseousPhase ( std::string  compounds) -> GaseousPhase&

Add a gaseous phase in the chemical editor.

This method constructs a GaseousPhase object that represents a gaseous phase in the system. Instead of listing the names of the species one by one, which might require prior knowledge of the species names in the database, this method permits the GaseousPhase object to be constructed by using a list of chemical element names or a list of compound or substance names that might not represent names of species in the database. The list of compounds will be broken into a list of element names, and the database will then be searched for all species that could be formed out of those elements. These species will then be used to construct the GaseousPhase object. The example below describes three equivalent alternatives to construct a GaseousPhase object that represents a gaseous phase that could be formed by mixing H2O and CO2.

#include <Reaktoro/Reaktoro.hpp> {delete}
using namespace Reaktoro; {delete}
editor.addGaseousPhase("H2O CO2");
editor.addGaseousPhase("HOC");
editor.addGaseousPhase("H O C");
Note
If only one name is given in compounds, and this name corresponds to a species in the database, then the phase will be created with only that species. The example below will produce a GaseousPhase with only species CO2(g), and not a phase with all possible species that could result from the combination of chemical elements C and O, such as CO(g), which could be achieved by specifying CO2 instead of CO2(g).
#include <Reaktoro/Reaktoro.hpp> {delete}
using namespace Reaktoro; {delete}
editor.addGaseousPhase("CO2(g)");
Parameters
compoundsA string containing a list of element or compound names.
Returns
A reference to the created GaseousPhase object.
See also
addAqueousPhase, addMineralPhase
auto Reaktoro::ChemicalEditor::addMineralPhase ( std::vector< std::string >  species) -> MineralPhase&

Add a mineral phase in the chemical editor.

This method constructs a MineralPhase object that represents a mineral phase in the system. The MineralPhase object is created by specifying the names of the species one by one. These species names must conform to those used in the database that was specified during the initialization of the ChemicalEditor object, otherwise an exception will be thrown. The example below describes an usage of this method for the creation of three pure mineral phases and one solid solution with two mineral species.

#include <Reaktoro/Reaktoro.hpp> {delete}
using namespace Reaktoro; {delete}
// Create a pure mineral phase with only calcite [CaCO3(s)]
editor.addMineralPhase({"Calcite"});
// Create a pure mineral phase with only magnesite [MgCO3(s)]
editor.addMineralPhase({"Magnesite"});
// Create a pure mineral phase with only dolomite [CaMg(CO3)2(s)]
editor.addMineralPhase({"Dolomite"});
// Create a solid solution with mineral species calcite and magnesite
editor.addMineralPhase({"Calcite", "Magnesite"});

An alternative way, in which to prior knowledge of the species names in the database is needed, consists of specifying a list of chemical element, compound, or substance names, and let the ChemicalEditor to figure out automatically which species from the loaded database should be added in the phase. This functionality is supported by method addMineralPhase(std::string compounds).

Parameters
speciesA vector containing the names of the species.
Returns
A reference to the created MineralPhase object.
See also
addAqueousPhase, addGaseousPhase
auto Reaktoro::ChemicalEditor::addMineralPhase ( std::initializer_list< std::string >  species) -> MineralPhase&

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

auto Reaktoro::ChemicalEditor::addMineralPhase ( std::string  compounds) -> MineralPhase&

Add a mineral phase in the chemical editor.

This method constructs a MineralPhase object that represents a mineral phase in the system. Instead of listing the names of the species one by one, which might require prior knowledge of the species names in the database, this method permits the MineralPhase object to be constructed by using a list of chemical element names or a list of compound or substance names that might not represent names of species in the database. The list of compounds will be broken into a list of element names, and the database will then be searched for all species that could be formed out of those elements. These species will then be used to construct the MineralPhase object. The example below describes several possibilities to construct a MineralPhase object.

#include <Reaktoro/Reaktoro.hpp> {delete}
using namespace Reaktoro; {delete}
// Create a solid solution with all minerals that could be formed by combining compounds CaCO3 and MgCO3.
editor.addMineralPhase("CaCO3 MgCO3");
// Create a pure mineral phase with only calcite [CaCO3(s)]
editor.addMineralPhase("Calcite"); // assuming the name Calcite is in the database
// Create a solid solution with all minerals that could be formed from elements Ca, C, and O.
editor.addMineralPhase("CaCO3"); // assuming the name CaCO3 is not in the database
editor.addMineralPhase("Ca C O"); // equivalent to the previous call
Note
In most cases, the solid solutions of interest have predefined mineral composition, so that one might prefer instead to list the mineral end-members one by one, instead of letting ChemicalEditor to populate the solid solution with many minerals that could be formed from a given list of chemical elements or compound names.
Parameters
compoundsA string containing a list of element or compound names.
Returns
A reference to the created MineralPhase object.
See also
addAqueousPhase, addGaseousPhase
auto Reaktoro::ChemicalEditor::addMineralReaction ( const MineralReaction reaction) -> MineralReaction&

Add a mineral reaction in the chemical editor.

Parameters
reactionThe mineral reaction.
Returns
A reference to the created MineralReaction object.
auto Reaktoro::ChemicalEditor::addMineralReaction ( std::string  mineral) -> MineralReaction&

Add a mineral reaction in the chemical editor.

Parameters
mineralThe name of the mineral for which the reaction will be defined.
Returns
A reference to the created MineralReaction object.

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