A type used to describe an aqueous mixture. More...

#include <AqueousMixture.hpp>

Inheritance diagram for AqueousMixture:

Collaboration diagram for AqueousMixture:

Public Member Functions
	AqueousMixture ()
	Construct a default AqueousMixture instance.

	AqueousMixture (const std::vector< AqueousSpecies > &species)
	Construct an AqueousMixture instance with given species. More...

virtual	~AqueousMixture ()
	Destroy the AqueousMixture instance.

auto	setWaterDensity (const ThermoScalarFunction &rho) -> void
	Set a customized density function for water.

auto	setWaterDielectricConstant (const ThermoScalarFunction &epsilon) -> void
	Set a customized dielectric constant function for water.

auto	setInterpolationPoints (const std::vector< double > &temperatures, const std::vector< double > &pressures) -> void
	Set the temperature and pressure interpolation points for calculation of water density and water dielectric constant. More...

auto	numNeutralSpecies () const -> unsigned
	Return the number of neutral aqueous species in the aqueous mixture.

auto	numChargedSpecies () const -> unsigned
	Return the number of charged aqueous species in the aqueous mixture.

auto	indicesNeutralSpecies () const -> const Indices &
	Return the indices of the neutral aqueous species in the aqueous mixture.

auto	indicesChargedSpecies () const -> const Indices &
	Return the indices of the charged aqueous species in the aqueous mixture.

auto	indicesCations () const -> const Indices &
	Return the indices of the cations in the aqueous mixture.

auto	indicesAnions () const -> const Indices &
	Return the indices of the anions in the aqueous mixture.

auto	indexWater () const -> Index
	Return the index of the water species \(\ce{H2O(l)}\)..

auto	indexNeutralSpecies (std::string name) const -> Index
	Return the local index of a neutral species among the neutral species in the aqueous mixture. More...

auto	indexNeutralSpeciesAny (const std::vector< std::string > &names) const -> Index
	Return the local index of the first neutral species among the neutral species in the aqueous mixture that has any of the given names. More...

auto	indexChargedSpecies (std::string name) const -> Index
	Return the local index of a charged species among the charged species in the aqueous mixture. More...

auto	indexChargedSpeciesAny (const std::vector< std::string > &names) const -> Index
	Return the local index of the first charged species among the charged species in the aqueous mixture that has any of the given names. More...

auto	indexCation (std::string name) const -> Index
	Return the local index of a cation among the cations in the aqueous mixture. More...

auto	indexAnion (std::string name) const -> Index
	Return the local index of an anion among the anions in the aqueous mixture. More...

auto	namesNeutralSpecies () const -> std::vector< std::string >
	Return the names of the neutral species in the aqueous mixture.

auto	namesChargedSpecies () const -> std::vector< std::string >
	Return the names of the charged species in the aqueous mixture.

auto	namesCations () const -> std::vector< std::string >
	Return the names of the cations in the aqueous mixture.

auto	namesAnions () const -> std::vector< std::string >
	Return the names of the anions in the aqueous mixture.

auto	chargesChargedSpecies () const -> Vector
	Return the charges of the charged species in the aqueous mixture.

auto	chargesCations () const -> Vector
	Return the charges of the cations in the aqueous mixture.

auto	chargesAnions () const -> Vector
	Return the charges of the anions in the aqueous mixture.

auto	dissociationMatrix () const -> MatrixConstRef
	Return the dissociation matrix of the aqueous complexes into ions. More...

auto	molalities (VectorConstRef n) const -> ChemicalVector
	Calculate the molalities of the aqueous species and its molar derivatives. More...

auto	stoichiometricMolalities (const ChemicalVector &m) const -> ChemicalVector
	Calculate the stoichiometric molalities of the ions and its molar derivatives. More...

auto	effectiveIonicStrength (const ChemicalVector &m) const -> ChemicalScalar
	Calculate the effective ionic strength of the aqueous mixture and its molar derivatives. More...

auto	stoichiometricIonicStrength (const ChemicalVector &ms) const -> ChemicalScalar
	Calculate the stoichiometric ionic strength of the aqueous mixture and its molar derivatives. More...

auto	state (Temperature T, Pressure P, VectorConstRef n) const -> AqueousMixtureState
	Calculate the state of the aqueous mixture. More...

Public Member Functions inherited from GeneralMixture< AqueousSpecies >
	GeneralMixture ()
	Construct a default GeneralMixture instance.

	GeneralMixture (const std::vector< AqueousSpecies > &species)
	Construct a GeneralMixture instance with given species. More...

virtual	~GeneralMixture ()
	Destroy the instance.

auto	setName (std::string name) -> void
	Set the name of the mixture.

auto	numSpecies () const -> unsigned
	Return the number of species in the mixture.

auto	name () const -> std::string
	Return the name of the mixture.

auto	species () const -> const std::vector< AqueousSpecies > &
	Return the species that compose the mixture. More...

auto	species (const Index &index) const -> const AqueousSpecies &
	Return a species in the mixture. More...

auto	indexSpecies (const std::string &name) const -> Index
	Return the index of a species in the mixture. More...

auto	indexSpeciesAny (const std::vector< std::string > &names) const -> Index
	Return the index of the first species in the mixture with any of the given names. More...

auto	namesSpecies () const -> std::vector< std::string >
	Return the names of the species in the mixture.

auto	chargesSpecies () const -> Vector
	Return the charges of the species in the mixture.

auto	moleFractions (VectorConstRef n) const -> ChemicalVector
	Calculates the mole fractions of the species and their partial derivatives. More...

auto	state (Temperature T, Pressure P, VectorConstRef n) const -> MixtureState
	Calculate the state of the mixture. More...

Detailed Description

A type used to describe an aqueous mixture.

The AqueousMixture class is defined as a collection of AqueousSpecies objects, representing, therefore, a mixture of aqueous species. Its main purpose is to provide the necessary operations in the calculation of activities of aqueous species. It implements methods for the calculation of mole fractions, molalities, stoichiometric molalities, and effective and stoichiometric ionic strengths. In addition, it provides methods that retrives information about the ionic, neutral and complex species.

See also: AqueousSpecies

Constructor & Destructor Documentation

◆ AqueousMixture()

AqueousMixture ( const std::vector< AqueousSpecies > & species )

explicit

Construct an AqueousMixture instance with given species.

Parameters

species The species that compose the aqueous mixture

Member Function Documentation

◆ setInterpolationPoints()

auto setInterpolationPoints	(	const std::vector< double > &	temperatures,
		const std::vector< double > &	pressures
	)		-> void

Set the temperature and pressure interpolation points for calculation of water density and water dielectric constant.

Use this method if temperature-pressure interpolation should be used for the calculation of water density and water dielectric constant. This should be done if the cost of the analytical calculation of these properties is prohibitive for your application.

Parameters

temperatures	The temperature points (in units of K)
pressures	The pressure points (in units of Pa)

◆ indexNeutralSpecies()

auto indexNeutralSpecies ( std::string name ) const -> Index

Return the local index of a neutral species among the neutral species in the aqueous mixture.

Parameters

name	The name of the neutral species

Returns: The local index of the neutral species if found. The number of neutral species otherwise.

◆ indexNeutralSpeciesAny()

auto indexNeutralSpeciesAny ( const std::vector< std::string > & names ) const -> Index

Return the local index of the first neutral species among the neutral species in the aqueous mixture that has any of the given names.

Parameters

names The alternative names of the neutral species.

Returns: The local index of the neutral species if found. The number of neutral species otherwise.

◆ indexChargedSpecies()

auto indexChargedSpecies ( std::string name ) const -> Index

Return the local index of a charged species among the charged species in the aqueous mixture.

Parameters

name	The name of the charged species

Returns: The local index of the charged species if found. The number of charged species otherwise.

◆ indexChargedSpeciesAny()

auto indexChargedSpeciesAny ( const std::vector< std::string > & names ) const -> Index

Return the local index of the first charged species among the charged species in the aqueous mixture that has any of the given names.

Parameters

names The alternative names of the charged species

Returns: The local index of the charged species if found. The number of charged species otherwise.

◆ indexCation()

auto indexCation ( std::string name ) const -> Index

Return the local index of a cation among the cations in the aqueous mixture.

Parameters

name	The name of the cation

Returns: The local index of the cation if found. The number of cations otherwise.

◆ indexAnion()

auto indexAnion ( std::string name ) const -> Index

Return the local index of an anion among the anions in the aqueous mixture.

Parameters

name	The name of the anion

Returns: The local index of the anion if found. The number of anions otherwise.

◆ dissociationMatrix()

auto dissociationMatrix ( ) const -> MatrixConstRef

Return the dissociation matrix of the aqueous complexes into ions.

This the matrix defines the stoichiometric relationship between the aqueous complexes and the ions produced from their dissociation. For example, the stoichiometry of the j-th ion in the dissociation reaction of the i*-th aqueous complex is given by the (i, j)-th entry in the matrix.

◆ molalities()

auto molalities ( VectorConstRef n ) const -> ChemicalVector

Calculate the molalities of the aqueous species and its molar derivatives.

Parameters

n	The molar abundance of species (in units of mol)

Returns: The molalities and their partial derivatives

◆ stoichiometricMolalities()

auto stoichiometricMolalities ( const ChemicalVector & m ) const -> ChemicalVector

Calculate the stoichiometric molalities of the ions and its molar derivatives.

Parameters

m	The molalities of the aqueous species and their partial derivatives

Returns: The stoichiometric molalities and their partial derivatives

◆ effectiveIonicStrength()

auto effectiveIonicStrength ( const ChemicalVector & m ) const -> ChemicalScalar

Calculate the effective ionic strength of the aqueous mixture and its molar derivatives.

Parameters

m	The molalities of the aqueous species and their partial derivatives

Returns: The effective ionic strength of the aqueous mixture and its molar derivatives

◆ stoichiometricIonicStrength()

auto stoichiometricIonicStrength ( const ChemicalVector & ms ) const -> ChemicalScalar

Calculate the stoichiometric ionic strength of the aqueous mixture and its molar derivatives.

Parameters

ms	The stoichiometric molalities of the ions and their partial derivatives

Returns: The stoichiometric ionic strength of the aqueous mixture and its molar derivatives

◆ state()

auto state	(	Temperature	T,
		Pressure	P,
		VectorConstRef	n
	)		const -> AqueousMixtureState

Calculate the state of the aqueous mixture.

Parameters

T	The temperature (in units of K)
P	The pressure (in units of Pa)
n	The molar amounts of the species in the mixture (in units of mol)

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

Reaktoro/Thermodynamics/Mixtures/AqueousMixture.hpp
Reaktoro/Thermodynamics/Mixtures/AqueousMixture.cpp

Public Member Functions

Detailed Description

Constructor & Destructor Documentation

◆ AqueousMixture()

Member Function Documentation

◆ setInterpolationPoints()

◆ indexNeutralSpecies()

◆ indexNeutralSpeciesAny()

◆ indexChargedSpecies()

◆ indexChargedSpeciesAny()

◆ indexCation()

◆ indexAnion()

◆ dissociationMatrix()

◆ molalities()

◆ stoichiometricMolalities()

◆ effectiveIonicStrength()

◆ stoichiometricIonicStrength()

◆ state()