This chapter presents an overview of different computational methods and their application to various fields of zeolite chemistry. We will discuss static lattice methods based on interatomic potentials to predict zeolite structures and topologies, Monte Carlo simulations for the investigation of adsorption phenomena, molecular dynamics technique to model diffusion processes in micropores and electronic structure calculations to study chemical reactivity of zeolitic materials. Various methodologies will be illustrated by the state of the art examples from recent literature.
|Title of host publication||Zeolite characterization and catalysis : a tutorial|
|Editors||A.W. Chester, E.G. Derouane|
|Place of Publication||Berlin|
|Number of pages||358|
|Publication status||Published - 2009|