03984nam a2200373 a 4500 1/44723 140627s2004 ne 001 0 eng 008047229X (electronic bk.) 9780080472294 (electronic bk.) 9780121641375 0121641376 47677 UK-RwCLS eng DLC SINTU EEICP OPELS OKU OCLCQ OPELS OCLCQ N$T ZCU IDEBK OCLCQ GR-PeUP Computer modelling of microporous materials [electronic resource] / edited by C.R.A. Catlow, R.A. van Santen, B. Smit. 1st ed. Amsterdam ; Boston : Elsevier : Academic Press, 2004. 1 online resource (viii, 287 p. : ill.) Title from e-book title screen (viewed Nov. 15, 2007). Includes bibliographical references and index. Static lattice modelling and structure prediction of micro- and mesoporous materials / C.R.A. Catlow, R.G. Bell and B. Slater -- Adsorption phenomena in microporous materials / B. Smit -- Dynamics of sorbed molecules in zeolites / Scott M. Auerbach, Fabien Jousse and Daniel P. Vercauteren -- Dynamic Monte Carlo simulations of diffusion and reactions in zeolites / Frerich J. Keil and Marc-Olivier Coppens -- Planewave pseudopotential modelling studies of zeolites / Julian D. Gale -- Reaction mechanisms in protonic zeolites / Xavier Rozanska and Rutger A. van Santen -- Structure and reactivity of metal ion species in high-silica zeolites / G.M. Zhidomirov, A.A. Shubin and R.A. van Santen -- Template-host interaction and template design / Dewi W. Lewis -- The interplay of simulation and experiment in zeolite science / Clive Freeman and Jθorg-Rθudiger Hill. 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. - 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. Porous materials Computer simulation. Microstructure Computer simulation. Matβeriaux poreux. Electronic books. Catlow, C. R. A. (Charles Richard Arthur), 1947- Santen, R. A. van (Rutger A.) Smit, B. J. (Berend J.), 1935- INST UNIPILB EBOOKS 20140627 00b47677 00b47677 ONLINE 0 ScienceDirect http://www.sciencedirect.com/science/book/9780121641375 /webopac/covers/03/47677_008047229X.jpg (electronic bk.) /webopac/covers/03/47677_9780080472294.jpg (electronic bk.) /webopac/covers/03/47677_9780121641375.jpg /webopac/covers/03/47677_0121641376.jpg