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Modelling and Simulation in the Science of Micro- and Meso-Porous Materials
A guide for using and understanding modeling tools in micro- and meso-porous materials, complete with new developments in the field
C.Richard A. Catlow (Edited by), Veronique Van Speybroeck (Edited by), Rutger van Santen (Edited by)
9780128050576
Paperback / softback, published 22 September 2017
370 pages
22.9 x 15.1 x 2.4 cm, 0.61 kg
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.
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
Subject Areas: Materials science [TGM], Mineralogy & gems [PNV]
