MineralPhase Class Reference

Class that defines a mineral phase. More...

#include <MineralPhase.hpp>

Inheritance diagram for MineralPhase:

Collaboration diagram for MineralPhase:

Public Member Functions
	MineralPhase ()
	Construct a default MineralPhase instance.
	MineralPhase (const MineralMixture &mixture)
	Construct a MineralPhase instance with a given mineral mixture.
	MineralPhase (const MineralSpecies &species)
	Construct a MineralPhase instance with given species.
auto	setChemicalModelIdeal () -> MineralPhase &
	Set the chemical model of the phase with the ideal solution model.
auto	setChemicalModelRedlichKister (double a0, double a1, double a2) -> MineralPhase &
	Set the chemical model of the phase with the Redlich-Kister solid solution binary model. More...
auto	mixture () const -> const MineralMixture &
	Return the MineralMixture 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

Class that defines a mineral phase.

Member Function Documentation

setChemicalModelRedlichKister()

auto setChemicalModelRedlichKister	(	double	a0,
		double	a1,
		double	a2
	)		-> MineralPhase&

Set the chemical model of the phase with the Redlich-Kister solid solution binary model.

The Redlich-Kister model calculates the activity coefficient of the end-members in a solid solution using the equations:

\[\ln\gamma_{1}=x_{2}^{2}[a_{0}+a_{1}(3x_{1}-x_{2})+a_{2}(x_{1}-x_{2})(5x_{1}-x_{2})]\]

and

\[\ln\gamma_{2}=x_{1}^{2}[a_{0}-a_{1}(3x_{2}-x_{1})+a_{2}(x_{2}-x_{1})(5x_{2}-x_{1})].\]

The parameters \(a_0\), \(a_1\), and \(a_2\) must be provided. Set them to zero if not needed.

Parameters

a0	The Redlich-Kister parameter a0
a1	The Redlich-Kister parameter a1
a2	The Redlich-Kister parameter a2

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

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