Modelling and Simulation in the Science of Micro- and Meso-Porous Materials (eBook, ePUB)

Redaktion: Catlow, C. Richard A.; Santen, Rutger van; Speybroeck, Veronique van

• Format: ePub

Produktbeschreibung

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.

• 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

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Produktdetails

• Verlag: Elsevier Science & Techn.
• Seitenzahl: 370
• Erscheinungstermin: 20. September 2017
• Englisch
• ISBN-13: 9780128050583
• Artikelnr.: 49245608

Autorenporträt

Richard Catlow is Professor of Computational Chemistry at University College London and Cardiff University, UK, having previously held positions as the Director of the Davy-Faraday Research Laboratory, and Wolfson Professor of Natural Philosophy at the Royal Institution. He served both as Head of Department of Chemistry and Dean of Mathematical and Physical Sciences at UCL. He was elected Fellow of the Royal Society (he UK Academy of Sciences in 2004 and of the German National Science Academy (The Leopoldina) in 2020. He received his BA in Chemistry from Oxford University in 1970 before securing his PhD in Chemistry from the same institution in 1973. Professor Catlow co-founded the UK Catalysis Hub at Harwell in 2013 and has served as Foreign Secretary and Vice-President for the Royal Society from 2016-21. In 2020 he was awarded a knighthood in the Queen's Birthday Honours for services to leadership in science and research. He is series editor for the Elsevier
Methods in M

olecular and Materials Modelling book series which started in 2022.

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.

Inhaltsangabe

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