Computational approach in zeolite science

E.A. Pidko, R.A. Santen, van

Research output: Chapter in Book/Report/Conference proceedingChapterAcademic

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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.
Original languageEnglish
Title of host publicationZeolite characterization and catalysis : a tutorial
EditorsA.W. Chester, E.G. Derouane
Place of PublicationBerlin
Number of pages358
ISBN (Print)978-1-4020-9677-8
Publication statusPublished - 2009

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