Modelling and Simulation in the Science of Micro- and Meso-Porous Materials

Modelling and Simulation in the Science of Micro- and Meso-Porous Materials

1st Edition - September 20, 2017

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  • Editors: C.Richard A. Catlow, Veronique Van Speybroeck, Rutger van Santen
  • eBook ISBN: 9780128050583
  • Paperback ISBN: 9780128050576

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Modelling and Simulation in the Science of Micro- and Meso-Porous Materials addresses significant developments in the field of micro- and meso-porous science. The book includes sections on Structure Modeling and Prediction, Synthesis, Nucleation and Growth, Sorption and Separation processes, Reactivity and Catalysis, and Fundamental Developments in Methodology to give a complete overview of the techniques currently utilized in this rapidly advancing field. It thoroughly addresses the major challenges in the field of microporous materials, including the crystallization mechanism of porous materials and rational synthesis of porous materials with controllable porous structures and compositions. New applications in emerging areas are also covered, including biomass conversion, C1 chemistry, and CO2 capture.

Key Features

  • Authored and edited by experts in the field of micro- and meso-porous materials
  • Includes introductory material and background both on the science of microporous materials and on the techniques employed in contemporary modeling studies
  • Rigorous enough for scientists conducting related research, but also accessible to graduate students in chemistry, chemical engineering, and materials science


Graduate students in chemistry, chemical engineering and materials science; both fundamental and applied scientists working on these materials or just entering the field

Table of Contents

  • 1. Structure Prediction of Microporous Materials

    2. Molecular Dynamics of Hydrocarbons in Zeolites: Historical Perspective and Current Developments
    3. Modeling of Diffusion in MOFs
    4. Molecular Modeling of Carbon Dioxide Adsorption in Metal-Organic Frameworks

    5. Theory of Zeolite Catalysis: An Introductory Account
    6. Entropy Contributions to Transition State Modeling
    7. Lewis Acid Catalysis by Zeolites
    8. Modeling Hydrocarbon Oxidation Mechanisms Catalyzed by Microporous Materials
    9. Ab Initio Modeling of Hydrogen Bond Interaction at Silica Surfaces With Focus on Silica/Drugs Systems

Product details

  • No. of pages: 370
  • Language: English
  • Copyright: © Elsevier 2017
  • Published: September 20, 2017
  • Imprint: Elsevier
  • eBook ISBN: 9780128050583
  • Paperback ISBN: 9780128050576

About the Editors

C.Richard A. Catlow

C. Richard A. Catlow is currently professor of Chemistry at University College London and Cardiff University. He has written more than 1000 research articles in his field.

Affiliations and Expertise

Royal Institution of Great Britain, London, UK

Veronique Van Speybroeck

Veronique Van Speybroeck is full professor at the Ghent University and head of the Center for Molecular Modeling. She built up a large expertise in first principle kinetics in nanoporous materials in the frame of an ERC starting grant, awarded in 2009. Her current research focusses on first principle molecular dynamics simulations of complex chemical transformations in nanoporous materials, for which she received an ERC Consolidator grant in 2015.

Affiliations and Expertise

Ghent University, Ghent, Belgium

Rutger van Santen

Rutger van Santen is full professor in Catalysis. He received his Ph.D. from Leiden University in 1971. In 1971/72 he was a postdoctoral fellow at SRI, Menlo, California in the Molecular Physics Department. From 1990 until 2001 he was scientific director of the Schuit Institute of Catalysis in Eindhoven and from 1992 until 2000 the first scientific director of the Netherlands Graduate School of Catalysis Research NIOK. He is recipient of the gold medal of the Royal Dutch Chemical Society (1981), the Ciapetta Lectureship of the North American Catalysis Association (1991) and the Bourke lectureship of the Royal Society of Chemistry (1996), Spinoza award (1997, NWO) and the Alwin-Mittasch Medal (Dechema, 2001). In 2004 he was awarded Academy Professor of the Royal Dutch Academy of Sciences and Arts. In 2001 until 2005 he was chairman of the Royal Dutch Chemical Society and Arts and Rector Magnificus of the TU/e. In 2005 he became director of the Schuit Institute of Catalysis and scientific director of the National Research School Combination Catalysis Controlled by Chemical Design (NRSC-C). Since 2008 he is member of the Board of the Institute for Complex Molecular Systems.

Affiliations and Expertise

Eindhoven University of Technology, Eindhoven, The Netherlands

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