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

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

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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.
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Product details

  • Paperback | 370 pages
  • 152 x 229 x 19.05mm | 580g
  • United States
  • English
  • 0128050578
  • 9780128050576

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
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About 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. 17Veronique Van Speybroeck is full professor at the Ghent University within the Faculty of Engineering and Architecture, since October 2012. She also holds a position as Research Professor at the Ghent University. She obtained her Ph.D in 2001 on a subject dealing with theoretical simulations of chemical reactions with static and dynamical approaches under the supervision of Prof. M. Waroquier. She was co-founder in 1997 of the Center for Molecular Modeling (CMM), where she is leading the "Computational Molecular Modeling" division. After her PhD she received a postdoctoral fellowship from the National Fund for Scientific Research Flanders. In 2010, she received an ERC starting grant on a subject dealing with accurate prediction of chemical kinetics of catalytic reactions taking place in nanoporous materials from first principles. She is also an elected member of the Royal (Flemish) Academy for Science and the Arts of Belgium. She is member of the STEM-platform which was installed by the Flemish government to promote Science, Technology, Engineering and Mathematics training and careers. 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.
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