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 materialsIncludes introductory material and background both on the science of microporous materials and on the techniques employed in contemporary modeling studiesRigorous enough for scientists conducting related research, but also accessible to graduate students in chemistry, chemical engineering, and materials science INDICE: 1. Predicting the Structures of Micro-porous and Meso-porous Materials 2. Adsorption in MOFs and Zeolites: Reactivity Descriptors and Acidity Descriptors 3. Modelling of CO2 adsorption in MOFs 4. MD Simulations of Molecular Transport 5. Modelling Hydrocarbon Oxidation Mechanisms 6. Modelling of Diffusion in MOFs 7. Ab-initio Modelling of Hydrogen Bonding with Surfaces 8. Acids in Zeolites 9. Entropy Contributions to Transition State Modelling

• ISBN: 978-0-12-805057-6
• Editorial: Elsevier
• Encuadernacion: Rústica
• Páginas: 350
• Fecha Publicación: 01/09/2017
• Nº Volúmenes: 1
• Idioma: Inglés