Two- and N-step correlated models for the analysis of molecular dynamics trajectories of linear molecules in silicalite

Abstract

The molecular dynamics data on the diffusion of linear diatomic and triatomic molecules in the zeolite silicalite are analyzed in terms of a correlated model. It is shown that important data regarding the diffusion mechanism in silicalite, as well as the nature and extent of correlation effects, can be obtained by comparing the predictions of different statistical models covering different levels of correlation. The analysis of the molecular trajectory generated by molecular dynamics provides the fundamental properties of single and double step events.