00000cmm a2200000 i 4500 UP-99796217613297561 Buklod 20220908092435.0 m |o d | cr cu|mmmmuaua 220908s2018 xx u eng d 9780128050576 (eBook) (iLib)UPD-00475870078 DLC DENGII rda eng DMLUC TA 418.9 P6 M63 2018eb Modelling and simulation in the science of micro- and meso-porous materials C. Richard A. Catlow, Veronique Van Speybroeck, Rutger A. van Santen, editors. Amsterdam Elsevier [2018] 1 online resource text rdacontent computer rdamedia online resource rdacarrier Includes bibliographical references and index. Chapter 1 - Structure Prediction of Microporous Materials -- Chapter 2 - Molecular Dynamics of Hydrocarbons in Zeolites: Historical Perspective and Current Developments -- Chapter 3 - Modeling of Diffusion in MOFs -- Chapter 4 - Molecular Modeling of Carbon Dioxide Adsorption in Metal-Organic Frameworks -- Chapter 5 - Theory of Zeolite Catalysis: An Introductory Account -- Chapter 6 - Entropy Contributions to Transition State Modeling -- Chapter 7 - Lewis Acid Catalysis by Zeolites -- Chapter 8 - Modeling Hydrocarbon Oxidation Mechanisms Catalyzed by Microporous Materials -- Chapter 9 - Ab Initio Modeling of Hydrogen Bond Interaction at Silica Surfaces With Focus on Silica/Drugs Systems -- Index IP based subscription, on campus and remote access. Access via Electronic Resources of the UPD Engineering Library and University Library websites. 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. Electronic reproduction. Amsterdam Elsevier 2018 Available via World Wide Web through ScienceDirect. Mesoporous materials Computer simulation. Porous materials Computer simulation. Microstructure Computer simulation. Nanostructured materials Computer simulation. Electronic books. Catlow, C. R. A. 1947- editor (Charles Richard Arthur). Speybroeck, Veronique van editor. Santen, R. A. van editor (Rutger A.). Electronic Resource https://doi.org/10.1016/C2015-0-04040-0 Available for University of the Philippines System via ScienceDirect. Click here to access https://www-sciencedirect-com.ezproxy.engglib.upd.edu.ph/book/9780128050576/modelling-and-simulation-in-the-science-of-micro-and-meso-porous-materials#book-info Also available remotely for University of the Philippines System via ScienceDirect. Click here to access thru EZproxy FO UPD DENG-II TA 418.9 P6 M63 2018EB UPD DSCI TA 418.9 P6 M63 2018EB Electronic Resource