Molecular simulations of zeolites: Adsorption, diffusion, and shape selectivity

A discussion on the applications of molecular simulation in adsorption, diffusion, and shape selectivity is given. A highlight has been given with the adsorption of simple hydrocarbons while the contributions of this simulation to a better qualitative and quantitative of these materials has been demonstrated. A focus will be given on the classical forcefield-based methods which is written on a computational perspective. Specific topics being discussed include: the basic and advanced simulation techniques; the inter- and intramolecular potentials of molecular models; the adsorption of hydrocarbons in zeolites; and finally, the diffusion in zeolites.