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| COMPUTER MODELLING OF MICROPOROUS MATERIALS
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Edited By
C.R.A. Catlow, Royal Institution of Great Britain, London, U.K.
Berend Smit, University of Amsterdam, Amsterdam, The Netherlands
R.A. van Santen, Eindhoven University of Technology, Eindhoven, The Netherlands
Description
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.
Audience
Chemical engineers, geologists, theoretical chemists, physical chemists, material scientists, in academia and industry.
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
| Bibliographic details |
Hardbound, 298 pages, publication date: APR-2004
ISBN-13: 978-0-12-164137-5
ISBN-10: 0-12-164137-6
Imprint: ACADEMIC PRESS
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| Price and Ordering |
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USD 190
EUR 135.95
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Last update: 30 Oct 2009
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