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Computer Modelling Of Microporous Materials
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Book Synopsis Computer Modelling of Microporous Materials by : C.Richard A. Catlow
Download or read book Computer Modelling of Microporous Materials written by C.Richard A. Catlow and published by Elsevier. This book was released on 2004-04-30 with total page 298 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Book Synopsis Computer Simulation of Porous Materials by : Kim Jelfs
Download or read book Computer Simulation of Porous Materials written by Kim Jelfs and published by Royal Society of Chemistry. This book was released on 2021-08-31 with total page 325 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Zeolites and Related Microporous Materials: State of the Art 1994 by : W. Hölderich
Download or read book Zeolites and Related Microporous Materials: State of the Art 1994 written by W. Hölderich and published by Elsevier. This book was released on 1994-07-08 with total page 2363 pages. Available in PDF, EPUB and Kindle. Book excerpt: These proceedings, comprising 7 plenary lectures, 100 oral and 175 poster presentations, reflect present activities in the field of microporous materials. The International Zeolite Conferences are devoted to all aspects of zeolite science and technology. The term zeolite is to be understood in its broadest sense comprising all kinds of crystalline microporous materials regardless of their composition (e.g. aluminosilicates and other metallosilicates, silica, aluminophosphates, gallophosphates etc.), occurring in nature or synthesized by man. Mesoporous silica, aluminosilicates and other metallosilicates, as recently discovered are also included. Zeolite catalysis continues to be an area of particular interest, not only the classical hydrocarbon conversions but also zeolite catalysis of oxidation reactions, formation of a greater variety of organic compounds and environmental catalysis. Much work has been done on the synthesis of zeolites and zeolite-like materials, which is reflected in the large number of contributions to these proceedings. Improvement of techniques for investigation has stimulated interest in adsorption and diffusion studies. Other areas enjoying increasing attention are modelling, theory, and novel materials.
Download or read book Microporous Media written by Freddy Romm and published by CRC Press. This book was released on 2004-03-29 with total page 363 pages. Available in PDF, EPUB and Kindle. Book excerpt: Microporous Media presents new developments from nearly a decade of advancement. Written by a leading researcher in the field, this reference provides examples of the most original scientific and technical research impacting studies in porosity and microporosity, and illustrates methods to forecast the properties of microporous structures for improved electronic, construction, electrical, chemical, and medical applications. The book outlines new results in fractal, self-organization, and polymer theories; pore aging, and percolation; and their various engineering applications, and considers the impact of preparation conditions on the structure and properties of microporous materials.
Book Synopsis Computer Simulation of Porous Materials by : Kim E. Jelfs
Download or read book Computer Simulation of Porous Materials written by Kim E. Jelfs and published by Royal Society of Chemistry. This book was released on 2021-09-08 with total page 325 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book covers key approaches in the modelling of porous materials, with a focus on how these can be used for structure prediction and to rationalise or predict a range of properties.
Book Synopsis Computer Modeling in Inorganic Crystallography by : C.Richard A. Catlow
Download or read book Computer Modeling in Inorganic Crystallography written by C.Richard A. Catlow and published by Elsevier. This book was released on 1997-02-03 with total page 340 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer simulation techniques are now having a major impact on almost all areas of the physical and biological sciences. This book concentrates on the application of these methods to inorganic materials, including topical and industrially relevant systems including zeolites and high Tc superconductors. The central theme of the book is the use of modern simulation techniques as a structural tool in solid state science. Computer Modelling in Inorganic Crystallography describes the current range of techniques used in modeling crystal structures, and strong emphasis is given to the use of modeling in predicting new crystal structures and refining partially known structures. It also reviews new opportunities being opened up by electronic structure calculation and explains the ways in which these techniques are illuminating our knowledge of bonding in solids. Includes a thorough review of the technical basis of relevant contemporary methodologies including minimization, Monte-Carlo, molecular dynamics, simulated annealing methods, and electronic structure methods Highlights applications to amorphous and crystalline solids Surveys simulations of surface and defect properties of solids Discusses applications to molecular and inorganic solids
Book Synopsis Computational Methods in Catalysis and Materials Science by : Rutger A. van Santen
Download or read book Computational Methods in Catalysis and Materials Science written by Rutger A. van Santen and published by John Wiley & Sons. This book was released on 2015-11-19 with total page 472 pages. Available in PDF, EPUB and Kindle. Book excerpt: This practical guide describes the basic computational methodologies for catalysis and materials science at an introductory level, presenting the methods with relevant applications, such as spectroscopic properties, chemical reactivity and transport properties of catalytically interesting materials. Edited and authored by internationally recognized scientists, the text provides examples that may be considered and followed as state-of-the art.
Book Synopsis Modelling and Simulation in the Science of Micro- and Meso-Porous Materials by : C.Richard A. Catlow
Download or read book Modelling and Simulation in the Science of Micro- and Meso-Porous Materials written by C.Richard A. Catlow and published by Elsevier. This book was released on 2017-09-20 with total page 370 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Book Synopsis Computational Materials Science by : Eugene Kotomin
Download or read book Computational Materials Science written by Eugene Kotomin and published by IOS Press. This book was released on 2003 with total page 450 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Microporous Framework Solids by : Paul A Wright
Download or read book Microporous Framework Solids written by Paul A Wright and published by Royal Society of Chemistry. This book was released on 2007-10-31 with total page 444 pages. Available in PDF, EPUB and Kindle. Book excerpt: The field of microporous solids in solid state chemistry has seen a huge expansion over the last decades with new developments in a diverse range of directions and applications. Drawing upon nature as an inspiration, scientists are continually extending known families and preparing porous solids with novel structures. In turn, the novel properties that these possess stimulate further research and applications. Microporous Framework Solids describes fundamental principles and experimental practices of the synthetic chemistry and physical characterisation of crystalline microporous solids. It also provides a clear and up to date discussion of different types of microporous materials, their applications and emerging areas of current interest, written from a personal research perspective. Topics include the different types of solids and their properties with key emphasis placed on the relationship between properties and structure. Structural methods are also discussed including the role of diffraction, NMR and computational studies. Finally, applications for catalysis are reviewed. This book is ideal for new researchers in the field of microporous solids both in academia and industry who require a detailed and informative overview of the subject. It provides a comprehensive review of microporous materials in an easily accessible style offering a valuable source of references over a wide range of topics.
Book Synopsis Recent Advances in Gas Separation by Microporous Ceramic Membranes by : N.K. Kanellopoulos
Download or read book Recent Advances in Gas Separation by Microporous Ceramic Membranes written by N.K. Kanellopoulos and published by Elsevier. This book was released on 2000-09-26 with total page 524 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is dedicated to the rapidly growing field of microporous ceramic membranes with separating layers of pore diameter less than 2nm. The chapters of this book bring forward a wide range of issues, namely fundamentals of complex sorption and transport processes in micropore structures, highly innovative methods of preparation of microporous membranes and examples of their possible commercial applications. This book presents insights by distinguished investigators, who have contributed significantly to the advance of research efforts in the diverse topics described herein. Recently, significant progress has been made with respect to the development of novel microporous asymmetric membranes, mainly involving modification by means of deposition of additional material within the pores of the substrates. Most state-of-the-art technologies aiming in the development of microporous ceramic membrane are presented in the third section of the book. These include several material deposition methods and techniques on macroporous or mesoporous supports and substrates from the liquid or vapour phase, namely those involving sol-gel, zeolite and chemical vapour deposition techniques. In addition to the above-mentioned methods, the classical technique of carbonizing polymeric deposits along with one of the novel techniques of plasma-treating, organically deposited Langmuir-Blodgett films, are also presented. Nanophase mixed ionic-electron membranes for enhanced oxygen transport are described, which pose a strong candidacy for a number of significant commercial applications.
Book Synopsis Introduction to Zeolite Molecular Sieves by : Jiri Cejka
Download or read book Introduction to Zeolite Molecular Sieves written by Jiri Cejka and published by Elsevier. This book was released on 2007-10-02 with total page 1094 pages. Available in PDF, EPUB and Kindle. Book excerpt: Introduction to Zeolite Molecular Sieves, 3rd Edition presents a collection of the most important results and ideas in the field of molecular sieve chemistry and technology, the most important experimental techniques related to the research activities in molecular sieves, and identifies new areas of molecular sieve chemistry. Chapters start at a reasonably simple entry level, but also covers the present state-of-the-art in the field. Topics covered include structure, synthesis, characterization, ion exchange, adsorption, diffusion, separations, and natural zeolites. * 6 years since the last edtion this book brings together the rapid development within the field of molecular sieve chemistry and applications * Accessible to newcomers to the field, also containing valuable information for experienced researchers * 27 chapters written by renowned scientists in their field, including updates on some 2nd edition chapters
Book Synopsis Progress in Zeolite and Microporous Materials by : H. Chon
Download or read book Progress in Zeolite and Microporous Materials written by H. Chon and published by Elsevier. This book was released on 1996-12-04 with total page 2382 pages. Available in PDF, EPUB and Kindle. Book excerpt: The proceedings of the 11th Zeolite Conference has been published in three volumes, containing 5 plenary lectures and 274 full papers. Part A comprises Synthesis and Characterization (99 papers), Part B Catalysis and Environment (102 papers) and Part C Adsorption and Diffusion, Modifications, Novel Materials and Theory (78 papers). Zeolite science and technology has been and continues to be an area receiving great attention. Increasing interest in the synthesis and the characterization of zeolite and microporous materials is reflected in the large number of contributions. Other areas gaining recognition include novel materials, adsorption, theory and modeling.
Book Synopsis Chemistry of Zeolites and Related Porous Materials by : Ruren Xu
Download or read book Chemistry of Zeolites and Related Porous Materials written by Ruren Xu and published by John Wiley & Sons. This book was released on 2009-05-29 with total page 616 pages. Available in PDF, EPUB and Kindle. Book excerpt: Widely used in adsorption, catalysis and ion exchange, the family of molecular sieves such as zeolites has been greatly extended and many advances have recently been achieved in the field of molecular sieves synthesis and related porous materials. Chemistry of Zeolites and Related Porous Materials focuses on the synthetic and structural chemistry of the major types of molecular sieves. It offers a systematic introduction to and an in-depth discussion of microporous, mesoporous, and macroporous materials and also includes metal-organic frameworks. Provides focused coverage of the key aspects of molecular sieves Features two frontier subjects: molecular engineering and host-guest advanced materials Comprehensively covers both theory and application with particular emphasis on industrial uses This book is essential reading for researches in the chemical and materials industries and research institutions. The book is also indispensable for researches and engineers in R&D (for catalysis) divisions of companies in petroleum refining and the petrochemical and fine chemical industries.
Book Synopsis AI-Guided Design and Property Prediction for Zeolites and Nanoporous Materials by : German Sastre
Download or read book AI-Guided Design and Property Prediction for Zeolites and Nanoporous Materials written by German Sastre and published by John Wiley & Sons. This book was released on 2023-01-25 with total page 468 pages. Available in PDF, EPUB and Kindle. Book excerpt: AI-Guided Design and Property Prediction for Zeolites and Nanoporous Materials A cohesive and insightful compilation of resources explaining the latest discoveries and methods in the field of nanoporous materials In Artificial Intelligence for Zeolites and Nanoporous Materials: Design, Synthesis and Properties Prediction a team of distinguished researchers delivers a robust compilation of the latest knowledge and most recent developments in computational chemistry, synthetic chemistry, and artificial intelligence as it applies to zeolites, porous molecular materials, covalent organic frameworks and metal-organic frameworks. The book presents a common language that unifies these fields of research and advances the discovery of new nanoporous materials. The editors have included resources that describe strategies to synthesize new nanoporous materials, construct databases of materials, structure directing agents, and synthesis conditions, and explain computational methods to generate new materials. They also offer material that discusses AI and machine learning algorithms, as well as other, similar approaches to the field. Readers will also find a comprehensive approach to artificial intelligence applied to and written in the language of materials chemistry, guiding the reader through the fundamental questions on how far computer algorithms and numerical representations can drive our search of new nanoporous materials for specific applications. Designed for academic researchers and industry professionals with an interest in synthetic nanoporous materials chemistry, Artificial Intelligence for Zeolites and Nanoporous Materials: Design, Synthesis and Properties Prediction will also earn a place in the libraries of professionals working in large energy, chemical, and biochemical companies with responsibilities related to the design of new nanoporous materials.
Book Synopsis Computer Simulation of Materials at Atomic Level by : P鈋ter·De鈇k
Download or read book Computer Simulation of Materials at Atomic Level written by P鈋ter·De鈇k and published by John Wiley & Sons. This book was released on 2000 with total page 742 pages. Available in PDF, EPUB and Kindle. Book excerpt: Peter Dea, Thomas Frauenheim, Mark R. Pederson (eds.) Computer Simulation of Materials at Atomic Level Combining theory and applications, this book deals with the modelling of materials properties and phenomena at atomic level. The first part provides an overview of the state-of-the-art of computational solid state physics. Emphasis is given on the understanding of approximations and their consequences regarding the accuracy of the results. This part of the book also deals as a guide to find the best method for a given purpose. The second part offers a potpourri of interesting topical applications, showing what can be achieved by computational modelling. Here the possibilities and the limits of the methods are stressed. A CD-ROM supplies various demo programmes of applications.
Book Synopsis 100 Years of Physical Chemistry by : Ian W M Smith
Download or read book 100 Years of Physical Chemistry written by Ian W M Smith and published by Royal Society of Chemistry. This book was released on 2007-10-31 with total page 386 pages. Available in PDF, EPUB and Kindle. Book excerpt: Compiled to celebrate the centenary of the founding of the Faraday Society in 1903, this collection presents some of the key papers published in Faraday journals over the past one hundred years. The feature articles were all written by leaders in their field, including a number of Nobel Prize winners such as Lord George Porter and John Pople, and cover a breadth of topics demonstrating the wide range of scientific fields which the Faraday Society, and now the RSC Faraday Division, seek to promote. Topics include: Intermolecular Forces; Ultrafast Processes; Astrophysical Chemistry; Polymers; and Electrochemistry. Each article is accompanied by a commentary which puts it in context, describes its influence and shows how the field has developed since its publication. 100 Years of Physical Chemistry: A Collection of Landmark Papers will be welcomed by anyone interested in the historical development of physical chemistry, and will be a valued addition to any library shelf.
