Computer Modelling Of Microporous Materials
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Computer Modelling of Microporous Materials
Author | : C.Richard A. Catlow,Berend Smit,R.A. van Santen |
Publsiher | : Elsevier |
Total Pages | : 298 |
Release | : 2004-04-30 |
Genre | : Science |
ISBN | : 008047229X |
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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
Microporous Media
Author | : Freddy Romm |
Publsiher | : CRC Press |
Total Pages | : 363 |
Release | : 2004-03-29 |
Genre | : Science |
ISBN | : 9780824758080 |
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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.
Computer Simulation of Porous Materials
Author | : Kim Jelfs |
Publsiher | : Royal Society of Chemistry |
Total Pages | : 325 |
Release | : 2021-08-31 |
Genre | : Technology & Engineering |
ISBN | : 9781839163326 |
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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.
Zeolites and Related Microporous Materials State of the Art 1994
Author | : W. Hölderich,H.G. Karge,J. Weitkamp,H. Pfeifer |
Publsiher | : Elsevier |
Total Pages | : 2363 |
Release | : 1994-07-08 |
Genre | : Technology & Engineering |
ISBN | : 0080879934 |
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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.
Modelling and Simulation in the Science of Micro and Meso Porous Materials
Author | : C.Richard A. Catlow,Veronique Van Speybroeck,Rutger van Santen |
Publsiher | : Elsevier |
Total Pages | : 370 |
Release | : 2017-09-20 |
Genre | : Technology & Engineering |
ISBN | : 9780128050583 |
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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
Computer Simulation of Porous Materials
Author | : Kim E. Jelfs |
Publsiher | : Royal Society of Chemistry |
Total Pages | : 325 |
Release | : 2021-09-08 |
Genre | : Computers |
ISBN | : 9781788019002 |
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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.
Computer Modeling in Inorganic Crystallography
Author | : C.Richard A. Catlow |
Publsiher | : Elsevier |
Total Pages | : 362 |
Release | : 1997-02-03 |
Genre | : Science |
ISBN | : 9780080502458 |
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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
Computational Methods in Catalysis and Materials Science
Author | : Rutger A. van Santen,Philippe Sautet |
Publsiher | : John Wiley & Sons |
Total Pages | : 472 |
Release | : 2015-11-19 |
Genre | : Technology & Engineering |
ISBN | : 9783527802661 |
Download Computational Methods in Catalysis and Materials Science Book in PDF, Epub and Kindle
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.