Transition State Theory and Related Methods

For systems where time periods of ca. 10 seconds do not encompass all the important types of motion, the rates of which may be limited by significant energy barriers (such as hopping between separate adsorption sites on extraframework cations), MD cannot be applied. As a result, other approaches have been developed which make use of transition state theory. 

Such lattice models require details of site connectivity to be established, and usually assume that migration proceeds over well-defined energy barriers that do not change with the number of sites that are occupied and that subsequent jump probabilities are not correlated. Kinetic Monte Carlo methods can then be applied, where the probability of a successful random jump is related to the 

Kinetic Monte Carlo and related methods, in combination with transition state theory, have successfully modelled experimental observations of features 

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