Reaktoro 
A unified framework for modeling chemically reactive systems
Reaktoro::MineralMechanism Struct Reference
Collaboration diagram for Reaktoro::MineralMechanism:

Public Member Functions

 MineralMechanism ()
 Construct a default MineralMechanism instance.
 
 MineralMechanism (std::string mechanism)
 Construct a MineralMechanism instance. More...
 
auto setRateConstant (double value, std::string unit) -> MineralMechanism &
 Set the kinetic rate constant of the mineral reaction at 298.15 K. More...
 
auto setActivationEnergy (double value, std::string unit) -> MineralMechanism &
 Set the Arrhenius activation energy of the mineral reaction. More...
 
auto setPowerP (double value) -> MineralMechanism &
 Set the power parameter p of the mineral mechanism. More...
 
auto setPowerQ (double value) -> MineralMechanism &
 Set the power parameter q of the mineral mechanism. More...
 
auto setCatalysts (std::string catalysts) -> MineralMechanism &
 Set the mineral catalysts of the mineral mechanism. More...
 
auto setCatalysts (const MineralCatalyst &catalyst) -> MineralMechanism &
 Set the mineral catalysts of the mineral mechanism. More...
 
auto setCatalysts (const std::vector< MineralCatalyst > &catalysts) -> MineralMechanism &
 Set the mineral catalysts of the mineral mechanism. More...
 

Public Attributes

double kappa = 0.0
 The kinetic rate constant of the mineral reaction at 298.15 K (in units of mol/(m2*s))
 
double Ea = 0.0
 The Arrhenius activation energy of the mineral reaction (in units of kJ/mol)
 
double p = 1.0
 The empirical and dimensionless power parameter p.
 
double q = 1.0
 The empirical and dimensionless power parameter q.
 
std::vector< MineralCatalystcatalysts
 The catalysts of the mineral reaction.
 

Constructor & Destructor Documentation

Reaktoro::MineralMechanism::MineralMechanism ( std::string  mechanism)

Construct a MineralMechanism instance.

This constructor offers a convenient way to create a MineralMechanism instance from a string. For example, in the code bellow, mechanism1 and mechanism2 are respectively the neutral and acidic mechanisms of the calcite reaction Calcite + H+ = HCO3- + Ca++:

MineralMechanism mechanism1("logk = -5.81 mol/(m2*s), Ea = 23.5 kJ/mol");
MineralMechanism mechanism2("logk = -0.30 mol/(m2*s), Ea = 14.4 kJ/mol, a[H+] = 1.0");

Note that the kinetic rate constant of the reaction logk is given in log scale, and its units must be provided. The units of the Arrhenius activation energy Ea must also be provided.

Parameters
mechanismThe string representing the mineral mechanism

Member Function Documentation

auto Reaktoro::MineralMechanism::setRateConstant ( double  value,
std::string  unit 
) -> MineralMechanism&

Set the kinetic rate constant of the mineral reaction at 298.15 K.

Parameters
valueThe value of the kinetic rate constant
unitThe unit of the kinetic rate constant (must be convertible to m2/g)
Returns
A reference to this mineral mechanism instance
auto Reaktoro::MineralMechanism::setActivationEnergy ( double  value,
std::string  unit 
) -> MineralMechanism&

Set the Arrhenius activation energy of the mineral reaction.

Parameters
valueThe value of the Arrhenius activation energy
unitThe unit of the Arrhenius activation energy (must be convertible to kJ/mol)
Returns
A reference to this mineral mechanism instance
auto Reaktoro::MineralMechanism::setPowerP ( double  value) -> MineralMechanism&

Set the power parameter p of the mineral mechanism.

Parameters
valueThe value of the power parameter p
Returns
A reference to this mineral mechanism instance
auto Reaktoro::MineralMechanism::setPowerQ ( double  value) -> MineralMechanism&

Set the power parameter q of the mineral mechanism.

Parameters
valueThe value of the power parameter q
Returns
A reference to this mineral mechanism instance
auto Reaktoro::MineralMechanism::setCatalysts ( std::string  catalysts) -> MineralMechanism&

Set the mineral catalysts of the mineral mechanism.

Parameters
catalystsThe string representing the catalysts of the mineral mechanism
Returns
A reference to this mineral mechanism instance
See also
MineralCatalyst
auto Reaktoro::MineralMechanism::setCatalysts ( const MineralCatalyst catalyst) -> MineralMechanism&

Set the mineral catalysts of the mineral mechanism.

Parameters
catalystThe single catalyst instance of the mineral mechanism
Returns
A reference to this mineral mechanism instance
See also
MineralCatalyst
auto Reaktoro::MineralMechanism::setCatalysts ( const std::vector< MineralCatalyst > &  catalysts) -> MineralMechanism&

Set the mineral catalysts of the mineral mechanism.

Parameters
catalystsThe vector of catalyst instances of the mineral mechanism
Returns
A reference to this mineral mechanism instance
See also
MineralCatalyst

The documentation for this struct was generated from the following files:
  • Reaktoro/Thermodynamics/Reactions/MineralMechanism.hpp
  • Reaktoro/Thermodynamics/Reactions/MineralMechanism.cpp