Microporous materials, including both zeolites and aluminophosphates are amongst the most fascinating classes of materials, with wide ranging important applications in catalysis, gas separation and ion exchange. The breadth of the field has, moreover, been extended in the last ten years by the discovery of the versatile and exciting ranges of mesoporous materials. Computational methods have a long and successful history of application in solid state and materials science, where they are indeed established tools in modelling structural and dynamic properties of the bulk and surfaces of solids; and where they are playing an increasingly important role in understanding reactivity. Their application to zeolite science developed strongly in the 1980's, with the initial successes in modelling structure and sorption, and with emerging capability in quantum mechanical methods. The field was reviewed over ten years, since then there have been major developments in techniques and of course the power of the available hardware, which have promoted a whole range of new applications to real complex problems in the science of microporous materials. This book aims to summarise and illustrate the current capabilities of atomistic computer modelling methods in this growing field.

Key Features

- Details advances in the rapidly expanding field of microporous materials. - Summarises key current techniques in this type of modelling. - Illustrates the current capabilities of atomistic computer modelling methods.


Chemical engineers, geologists, theoretical chemists, physical chemists, material scientists, in academia and industry.

Table of Contents

1.Static Lattice Modelling and Structure Prediction of Micro- and Meso-Porous Materials 2.Adsorption Phenomena in Microporous Materials 3.Dynamics of Sorbed Molecules in Zeolites 4.Monte Carlo Simulations of Diffusion and Reactions in Zeolites 5.Plane Wave Pseudopotential Modelling Studies of Zeolites 6.Reaction Mechanisms in Solid Acid Catalysts 7.Structure and Reactivity of Metal Ion Species in High Silica Zeolites 8.Template Host Interaction and Template Design 9.The Interplay of Experiment and Simulation in Zeolite Science


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© 2004
Academic Press
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About the editors

C.R.A. Catlow

Richard Catlow is currently the Wolfson Professor of Natural Philosophy at the Royal Institution of Great Britain. He has written more than 500 research articles in his field.

Affiliations and Expertise

Royal Institution of Great Britain, London, U.K.

Berend Smit

Berend Smit is Professor at the Department of Chemical Engineering of the Faculty of Science, University of Amsterdam. His research focuses on novel Monte Carlo simulations. Smit applies this technique to problems that are of technological importance, particularly those of interest in chemical engineering.

Affiliations and Expertise

University of Amsterdam, Amsterdam, The Netherlands

R.A. van Santen

Affiliations and Expertise

Eindhoven University of Technology, Eindhoven, The Netherlands