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Author: Richard Catlow
Publisher: Academic Press
ISBN: 9780121641368
Category :
Languages : en
Pages : 320
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Book Description
Author: Richard Catlow
Publisher: Academic Press
ISBN: 9780121641368
Category :
Languages : en
Pages : 320
Get Book Here
Book Description
Author: C.Richard A. Catlow
Publisher: Elsevier
ISBN: 008047229X
Category : Technology & Engineering
Languages : en
Pages : 303
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Book Description
Microporous materials, including both zeolites and aluminophosphates are amongst the most fascinating classes of materials, with wide ranging important applications in catalysis, gas separation and ion exchange. The breadth of the field has, moreover, been extended in the last ten years by the discovery of the versatile and exciting ranges of mesoporous materials. Computational methods have a long and successful history of application in solid state and materials science, where they are indeed established tools in modelling structural and dynamic properties of the bulk and surfaces of solids; and where they are playing an increasingly important role in understanding reactivity. Their application to zeolite science developed strongly in the 1980's, with the initial successes in modelling structure and sorption, and with emerging capability in quantum mechanical methods. The field was reviewed over ten years, since then there have been major developments in techniques and of course the power of the available hardware, which have promoted a whole range of new applications to real complex problems in the science of microporous materials. Computer Modelling of Microporous Materials aims to summarise and illustrate the current capabilities of atomistic computer modelling methods in this growing field. Details advances in the rapidly expanding field of microporous materials Summarises key current techniques in this type of modelling Illustrates the current capabilities of atomistic computer modelling methods
Author: Charles Richard Arthur Catlow
Publisher:
ISBN:
Category :
Languages : en
Pages :
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Book Description
Full text engineering e-book.
Author: C.Richard A. Catlow
Publisher: Elsevier
ISBN: 0128050586
Category : Technology & Engineering
Languages : en
Pages : 372
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Book Description
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
Author: Kim Jelfs
Publisher: Royal Society of Chemistry
ISBN: 1839163321
Category : Technology & Engineering
Languages : en
Pages : 280
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Book Description
Computer Simulation of Porous Materials covers the key approaches in the modelling of porous materials, with a focus on how these can be used for structure prediction and to either rationalise or predict a range of properties including sorption, diffusion, mechanical, spectroscopic and catalytic. The book covers the full breadth of (micro)porous materials, from inorganic (zeolites), to organic including porous polymers and porous molecular materials, and hybrid materials (metal-organic frameworks). Through chapters focusing on techniques for specific types of applications and properties, the book outlines the challenges and opportunities in applying approaches and methods to different classes of systems, including a discussion of high-throughput screening. There is a strong forward-looking focus, to identify where increased computer power or artificial intelligence techniques such as machine learning have the potential to open up new avenues of research. Edited by a world leader in the field, this title provides a valuable resource for not only computational researchers, but also gives an overview for experimental researchers. It is presented at a level accessible to advanced undergraduates, postgraduates and researchers wishing to learn more about the topic.
Author: Ruren Xu
Publisher: Elsevier
ISBN: 0444535993
Category : Science
Languages : en
Pages : 612
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Book Description
The contributors to this book discuss inorganic synthesis reactions, dealing with inorganic synthesis and preparative chemistry under specific conditions. They go on to describe the synthesis, preparation and assembly of six important categories of compounds with wide coverage of distinct synthetic chemistry systems
Author: Jianwen Jiang
Publisher: CRC Press
ISBN: 9814613460
Category : Science
Languages : en
Pages : 572
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Book Description
Metal-organic frameworks (MOFs) have emerged as a new family of nanoporous materials. With an enormous choice of inorganic/organic building blocks, MOFs possess a wide range of surface area, pore size, and functionality and, thus, have been considered versatile materials for many potential applications. This book presents a broad collection of rece
Author:
Publisher: Elsevier
ISBN: 0080960847
Category : Business & Economics
Languages : en
Pages : 946
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Book Description
Recent Advances in the Science and Technology of Zeolites and Related Materials
Author: Wolfgang E. Nagel
Publisher: Springer Nature
ISBN: 3030667928
Category : Computers
Languages : en
Pages : 583
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Book Description
This book presents the state-of-the-art in supercomputer simulation. It includes the latest findings from leading researchers using systems from the High Performance Computing Center Stuttgart (HLRS) in 2019. The reports cover all fields of computational science and engineering ranging from CFD to computational physics and from chemistry to computer science with a special emphasis on industrially relevant applications. Presenting findings of one of Europe’s leading systems, this volume covers a wide variety of applications that deliver a high level of sustained performance. The book covers the main methods in high-performance computing. Its outstanding results in achieving the best performance for production codes are of particular interest for both scientists and engineers. The book comes with a wealth of color illustrations and tables of results.
Author: Lorenz Holzer
Publisher: Springer Nature
ISBN: 3031304772
Category : Science
Languages : en
Pages : 198
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Book Description
This open access book presents a thorough look at tortuosity and microstructure effects in porous materials. The book delivers a comprehensive review of the subject, summarizing all key results in the field with respect to the underlying theories, empirical data available in the literature, modern methodologies and calculation approaches, and quantitative relationships between microscopic and macroscopic properties. It thoroughly discusses up to 20 different types of tortuosity and introduces a new classification scheme and nomenclature based on direct geometric tortuosities, indirect physics-based tortuosities, and mixed tortuosities (geometric and physics-based). The book also covers recent progress in 3D imaging and image modeling for studying novel aspects of tortuosity and associated transport properties in materials, while providing a comprehensive list of available software packages for practitioners in the community. This book is a must-read for researchers and students in materials science and engineering interested in a deeper understanding of microstructure–property relationships in porous materials. For energy materials in particular, such as lithium-ion batteries, tortuosity is a key microstructural parameter that can greatly impact long-term material performance. Thus, the information laid out in this book will also greatly benefit researchers interested in computational modeling and design of next-generation materials, especially those for sustainability and energy applications.
