
Modelling and Simulation in the Science of Micro- and Meso-Porous Materials
Description
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
Readership
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 Frameworks5. 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
Affiliations and Expertise
Veronique Van Speybroeck
Affiliations and Expertise
Rutger van Santen
Affiliations and Expertise
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