Computational approach in zeolite science

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

Onderzoeksoutput: Hoofdstuk in Boek/Rapport/CongresprocedureHoofdstukAcademic

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Samenvatting

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.
Originele taal-2Engels
TitelZeolite characterization and catalysis : a tutorial
RedacteurenA.W. Chester, E.G. Derouane
Plaats van productieBerlin
UitgeverijSpringer
Pagina's223-250
Aantal pagina's358
ISBN van geprinte versie978-1-4020-9677-8
DOI's
StatusGepubliceerd - 2009

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Pidko, E. A., & Santen, van, R. A. (2009). Computational approach in zeolite science. In A. W. Chester, & E. G. Derouane (editors), Zeolite characterization and catalysis : a tutorial (blz. 223-250). Berlin: Springer. https://doi.org/10.1007/978-1-4020-9678-5_6