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

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

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

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