Computer Simulations in Zeolite Chemistry

Recent developments in molecular modelling techniques have provided us with a new and powerful tool for the simulation and better understanding of the complex chemistry of zeolites. The range of applications include cation distributions, acid strengths of catalytic sites, intergrowth phenomena, derivation of new structures, molecular adsorption and selective diffusion of organic molecules through zeolite frameworks. A perspective summary of a number of simulation methods and their specific areas of applicability is given in this article.