MineralMechanism Struct Reference

Collaboration diagram for 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< MineralCatalyst >	catalysts
	The catalysts of the mineral reaction.

Constructor & Destructor Documentation

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

mechanism

The string representing the mineral mechanism

Member Function Documentation

setRateConstant()

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

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

Parameters

value	The value of the kinetic rate constant
unit	The unit of the kinetic rate constant (must be convertible to m2/g)

Returns

A reference to this mineral mechanism instance

setActivationEnergy()

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

Set the Arrhenius activation energy of the mineral reaction.

Parameters

value	The value of the Arrhenius activation energy
unit	The unit of the Arrhenius activation energy (must be convertible to kJ/mol)

Returns

A reference to this mineral mechanism instance

setPowerP()

auto setPowerP

(

double

value

)

-> MineralMechanism&

Set the power parameter p of the mineral mechanism.

Parameters

value

The value of the power parameter p

Returns

A reference to this mineral mechanism instance

setPowerQ()

auto setPowerQ

(

double

value

)

-> MineralMechanism&

Set the power parameter q of the mineral mechanism.

Parameters

value

The value of the power parameter q

Returns

A reference to this mineral mechanism instance

setCatalysts() [1/3]

auto setCatalysts

(

std::string

catalysts

)

-> MineralMechanism&

Set the mineral catalysts of the mineral mechanism.

Parameters

catalysts

The string representing the catalysts of the mineral mechanism

Returns

A reference to this mineral mechanism instance

See also

MineralCatalyst

setCatalysts() [2/3]

auto setCatalysts

(

const MineralCatalyst &

catalyst

)

-> MineralMechanism&

Set the mineral catalysts of the mineral mechanism.

Parameters

catalyst

The single catalyst instance of the mineral mechanism

Returns

A reference to this mineral mechanism instance

See also

MineralCatalyst

setCatalysts() [3/3]

auto setCatalysts

(

const std::vector< MineralCatalyst > &

catalysts

)

-> MineralMechanism&

Set the mineral catalysts of the mineral mechanism.

Parameters

catalysts

The 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