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

Detailed Description

Class that defines an mineral phase.

#include <MineralPhase.hpp>

Inheritance diagram for Reaktoro::MineralPhase:
Collaboration diagram for Reaktoro::MineralPhase:

Public Member Functions

 MineralPhase ()
 Construct a default MineralPhase instance.
 
 MineralPhase (const MineralMixture &mixture)
 Construct a MineralPhase instance with 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 Reaktoro::Phase
 Phase ()
 Construct a default Phase instance.
 
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 (double T, double P) const -> PhaseThermoProperties
 Return the calculated standard thermodynamic properties of the species.
 
auto properties (double T, double P, const Vector &n) const -> PhaseChemicalProperties
 Return the calculated chemical properties of the phase and its species.
 

Member Function Documentation

auto Reaktoro::MineralPhase::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
a0The Redlich-Kister parameter a0
a1The Redlich-Kister parameter a1
a2The Redlich-Kister parameter a2

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