AqueousPhase Class Reference

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

#include <AqueousPhase.hpp>

Inheritance diagram for AqueousPhase:

Collaboration diagram for AqueousPhase:

Public Member Functions
	AqueousPhase ()
	Construct a default AqueousPhase instance.
	AqueousPhase (const AqueousMixture &mixture)
	Construct an AqueousPhase instance with given aqueous mixture.
auto	setInterpolationPoints (const std::vector< double > &temperatures, const std::vector< double > &pressures) -> AqueousPhase &
	Set the temperature and pressure interpolation points for calculation of water density and water dielectric constant. More...
auto	setChemicalModelIdeal () -> AqueousPhase &
	Set the chemical model of the phase with the ideal aqueous solution equation of state.
auto	setChemicalModelDebyeHuckel () -> AqueousPhase &
	Set the chemical model of the phase with the Debye-Huckel equation of state. More...
auto	setChemicalModelDebyeHuckel (const DebyeHuckelParams &params) -> AqueousPhase &
auto	setChemicalModelHKF () -> AqueousPhase &
	} More...
auto	setChemicalModelPitzerHMW () -> AqueousPhase &
	Set the chemical model of the phase with the Pitzer equation of state. More...
auto	setActivityModel (std::string species, const AqueousActivityModel &activity) -> AqueousPhase &
	Set the activity model of a species. More...
auto	setActivityModelIdeal (std::string species) -> AqueousPhase &
	Set the activity model of the species to be the ideal one. More...
auto	setActivityModelSetschenow (std::string species, double b) -> AqueousPhase &
	Set the activity model of the species to be the Setschenow one. More...
auto	setActivityModelDuanSunCO2 () -> AqueousPhase &
	Set the activity model of CO2(aq) to be the one of Duan and Sun (2003).
auto	setActivityModelDrummondCO2 () -> AqueousPhase &
	Set the activity model of CO2(aq) to be the one of Drummond (1981).
auto	setActivityModelRumpfCO2 () -> AqueousPhase &
	Set the activity model of CO2(aq) to be the one of Rumpf et al. (1994).
auto	mixture () const -> const AqueousMixture &
	Return the AqueousMixture instance.
Public Member Functions inherited from Phase
	Phase ()
	Construct a default Phase instance.
	Phase (std::string name, PhaseType type)
	Construct a Phase instance with given fluid name and PhaseType.
auto	setName (std::string name) -> void
	Set the name of the phase.
auto	setType (PhaseType type) -> void
	Set the type of the phase.
auto	setSpecies (const std::vector< Species > &species) -> void
	Set the species of the phase.
auto	setThermoModel (const PhaseThermoModel &model) -> void
	Set the function that calculates the standard thermodynamic properties of the phase.
auto	setChemicalModel (const PhaseChemicalModel &model) -> void
	Set the function that calculates the chemical properties of the phase.
auto	numElements () const -> unsigned
	Return the number of elements in the phase.
auto	numSpecies () const -> unsigned
	Return the number of species in the phase.
auto	name () const -> std::string
	Return the name of the phase.
auto	type () const -> PhaseType
	Return the type of the phase.
auto	elements () const -> const std::vector< Element > &
	Return the elements of the phase.
auto	elements () -> std::vector< Element > &
	Return the elements of the phase.
auto	species () const -> const std::vector< Species > &
	Return the species of the phase.
auto	species () -> std::vector< Species > &
	Return the species of the phase.
auto	species (Index index) const -> const Species &
	Return the species of the phase with a given index.
auto	isFluid () const -> bool
	Return true if the state of matter of the phase is fluid, i.e., liquid, gas, or plasma.
auto	isSolid () const -> bool
	Return true if the phase type is solid.
auto	thermoModel () const -> const PhaseThermoModel &
	Return the thermodynamic model function of the phase. More...
auto	chemicalModel () const -> const PhaseChemicalModel &
	Return the chemical model function of the phase. More...
auto	indexSpecies (std::string name) const -> Index
	Return the index of a species in the phase. More...
auto	indexSpeciesWithError (std::string name) const -> Index
	Return the index of a species in the system. More...
auto	indexSpeciesAny (const std::vector< std::string > &names) const -> Index
	Return the index of the first species in the phase with any of the given names. More...
auto	indexSpeciesAnyWithError (const std::vector< std::string > &names) const -> Index
	Return the index of the first species in the phase with any of the given names. More...
auto	properties (PhaseThermoModelResult &res, double T, double P) const -> void
	Calculate the standard thermodynamic properties of the species in the phase. More...
auto	properties (PhaseChemicalModelResult &res, double T, double P, VectorConstRef n) const -> void
	Calculate the thermodynamic and chemical properties of the chemical system. More...

Detailed Description

A type used to describe an aqueous phase.

Member Function Documentation

setInterpolationPoints()

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

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)

setChemicalModelDebyeHuckel()

auto setChemicalModelDebyeHuckel

(

)

-> AqueousPhase&

Set the chemical model of the phase with the Debye-Huckel equation of state.

{

setChemicalModelHKF()

auto setChemicalModelHKF

(

)

-> AqueousPhase&

}

Set the chemical model of the phase with the HKF equation of state.

setChemicalModelPitzerHMW()

auto setChemicalModelPitzerHMW

(

)

-> AqueousPhase&

Set the chemical model of the phase with the Pitzer equation of state.

Uses the Pitzer equation of state described in: Harvie, C.E., Møller, N., Weare, J.H. (1984). The prediction of mineral solubilities in natural waters: The Na-K-Mg-Ca-H-Cl-SO4-OH-HCO3-CO3-CO2-H2O system to high ionic strengths at 25°C. Geochimica et Cosmochimica Acta, 48(4), 723–751.

setActivityModel()

auto setActivityModel	(	std::string	species,
		const AqueousActivityModel &	activity
	)		-> AqueousPhase&

Set the activity model of a species.

Parameters

species	The name of the species
activity	The activity function

See also

AqueousActivityModel

setActivityModelIdeal()

auto setActivityModelIdeal

(

std::string

species

)

-> AqueousPhase&

Set the activity model of the species to be the ideal one.

Parameters

species

The name of species to have its activity model set

setActivityModelSetschenow()

auto setActivityModelSetschenow	(	std::string	species,
		double	b
	)		-> AqueousPhase&

Set the activity model of the species to be the Setschenow one.

Parameters

species	The name of species to have its activity model set
b	The Setschenow constant

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

• Reaktoro/Thermodynamics/Phases/AqueousPhase.hpp
• Reaktoro/Thermodynamics/Phases/AqueousPhase.cpp