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Computational Approach in Zeolite Science

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Zeolite Characterization and Catalysis

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Abstract

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.

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Author information

Authors and Affiliations

  1. Schuit Institute of Catalysis, Eindhoven University of Technology, NL-5600MB, 513, Eindhoven, The Netherlands

    Evgeny A. Pidko

Authors
  1. Evgeny A. Pidko
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  2. Rutger A. van Santen
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Corresponding author

Correspondence to Evgeny A. Pidko .

Editor information

Editors and Affiliations

  1. Dept. of Chemical and Biochemical Engineering, Rutgers University, Piscataway, NJ, 08854, USA

    Arthur W. Chester

  2. Formerly Departamento de Química Bioquímica e Farmácia Faculdade de Ciências e Tecnologia, Universidade do Algarve, 8005-139, FARO, Portugal

    E. G. Derouane

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Pidko, E.A., van Santen, R.A. (2009). Computational Approach in Zeolite Science. In: Chester, A.W., Derouane, E.G. (eds) Zeolite Characterization and Catalysis. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-9678-5_6

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