ggl::chem::RRC_ArrheniusLaw Class Reference

Arrhenius law based reaction rate calculation. More...

#include <RRC_ArrheniusLaw.hh>

Inheritance diagram for ggl::chem::RRC_ArrheniusLaw:

Public Member Functions
virtual double	getRate (const Reaction &reaction) const
virtual bool	needTransitionState (void) const
	RRC_ArrheniusLaw (const EnergyCalculation &energyCalculation, const double kT, const double Arrhenius_constant_A=1.0)
virtual	~RRC_ArrheniusLaw ()
	destruction More...

Protected Attributes
const double	Arrhenius_constant_A
	the Arrhenius constant to be applied within the Arrhenius law More...
const EnergyCalculation *	energyCalculation
	the energy calculator to be used More...
const double	kT
	the generalized temperature to be applied within the Arrhenius law More...

Detailed Description

Computes a reaction rate based on the Arrhenius law. To this end, it evaluates the energy difference of the educts compared to the products and uses the Boltzmann weight to predict a reaction rate.

It uses the formula

rate k = A * exp( -deltaE / kT )

using the Arrhenius constant (A), the energy difference of educts to products (deltaE), and the generalized temperature (kT).

Note kT has to be set according to the used energy calculator. For its determination for a given temperature T, you can use the predefined constants within ggl::chem::EnergyCalculationConstants like the Boltzmann constant k_B or the gas constant R.

Definition at line 31 of file RRC_ArrheniusLaw.hh.

Constructor & Destructor Documentation

ggl::chem::RRC_ArrheniusLaw::RRC_ArrheniusLaw	(	const EnergyCalculation &	energyCalculation,
		const double	kT,
		const double	Arrhenius_constant_A = 1.0
	)

Construction

Parameters

energyCalculation	the energy calculator to use to estimate the energy of educts and products
kT	the generalized temperature to be applied within the Arrhenius law
Arrhenius_constant_A	the Arrhenius constant to be applied within the Arrhenius law

virtual ggl::chem::RRC_ArrheniusLaw::~RRC_ArrheniusLaw ( )

virtual

Member Function Documentation

virtual double ggl::chem::RRC_ArrheniusLaw::getRate ( const Reaction &  reaction ) const

virtual

Calculates the reaction rate for a given Reaction based on the Arrhenius law.

Parameters

reaction

the Reaction object to calculate the rate for

Returns

the according reaction rate

Implements ggl::chem::ReactionRateCalculation.

virtual bool ggl::chem::RRC_ArrheniusLaw::needTransitionState ( void  ) const

virtual

The Arrhenius law calculation does not need the transition state information.

Returns

false

Implements ggl::chem::ReactionRateCalculation.

Field Documentation

const double ggl::chem::RRC_ArrheniusLaw::Arrhenius_constant_A

protected

Definition at line 42 of file RRC_ArrheniusLaw.hh.

const EnergyCalculation* ggl::chem::RRC_ArrheniusLaw::energyCalculation

protected

Definition at line 36 of file RRC_ArrheniusLaw.hh.

const double ggl::chem::RRC_ArrheniusLaw::kT

protected

Definition at line 39 of file RRC_ArrheniusLaw.hh.

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

• src/ggl/chem/RRC_ArrheniusLaw.hh