Search results for: computer-modelling-of-microporous-materials

Computer Modelling of Microporous Materials

Author : C.Richard A. Catlow
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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

Zeolites and Related Microporous Materials State of the Art 1994

Author : W. Hölderich
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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.

Computer aided Molecular Design

Author : William Graham Richards
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Computer Modelling of Electronic and Atomic Processes in Solids

Author : North Atlantic Treaty Organization. Scientific Affairs Division
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This study focuses on the development and application of computer models for the analysis of various solid materials at the atomic, molecular and macroscopic levels. Many of the papers incorporate environmental effects in the computer models, including space effects such as atomic oxygen, radiation, charged ions, microparticle impacts, temperature and photoexcitation.

Natural Microporous Materials in Environmental Technology

Author : P. Misaelides
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Proceedings of the NATO Advanced Research Workshop on the Application of Natural Microporous Materials for Environmental Technology, Smolenice Castle, Slovakia, 26-30 October 1998

Computer Modeling in Inorganic Crystallography

Author : C.Richard A. Catlow
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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

100 Years of Physical Chemistry

Author : Ian WM Smith
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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.

Scientific and Technical Aerospace Reports

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Bulletin of Prosthetics Research

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Chemical Engineering Progress

Author :
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Communicated Abstracts

Author :
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Molecular Models of Adsorption and Diffusion in Nanoporous Materials

Author : David Joseph Keffer
File Size : 46.38 MB
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Government Reports Announcements Index

Author :
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Computer Simulation Theoretical and Experimental Investigation of Fluids in Micropores

Author : Shaoyi Jiang
File Size : 81.55 MB
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Encyclopedia of Materials

Author : K. H. J. Buschow
File Size : 74.41 MB
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Accompanyind CR-ROM conrtains The Encyclopedia of Materials Science and Technology on a web access disc.

Physics Briefs

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Computational Approaches to Energy Materials

Author : Richard Catlow
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The development of materials for clean and efficient energygeneration and storage is one of the most rapidly developing,multi-disciplinary areas of contemporary science, driven primarilyby concerns over global warming, diminishing fossil-fuel reserves,the need for energy security, and increasing consumer demand forportable electronics. Computational methods are now an integral andindispensable part of the materials characterisation anddevelopment process. Computational Approaches to Energy Materials presents adetailed survey of current computational techniques for thedevelopment and optimization of energy materials, outlining theirstrengths, limitations, and future applications. The reviewof techniques includes current methodologies based on electronicstructure, interatomic potential and hybrid methods. Themethodological components are integrated into a comprehensivesurvey of applications, addressing the major themes in energyresearch. Topics covered include: • Introduction to computational methods andapproaches • Modelling materials for energy generationapplications: solar energy and nuclear energy • Modelling materials for storage applications:batteries and hydrogen • Modelling materials for energy conversionapplications: fuel cells, heterogeneous catalysis and solid-statelighting • Nanostructures for energy applications This full colour text is an accessible introduction fornewcomers to the field, and a valuable reference source forexperienced researchers working on computational techniques andtheir application to energy materials.

Rare Gas Atoms and Cluster of Atoms Inside Microporous Solids

Author : Boyong Chen
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Index to Theses with Abstracts Accepted for Higher Degrees by the Universities of Great Britain and Ireland and the Council for National Academic Awards

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Proceedings of the 12th International Zeolite Conference

Author : Michael M. J. Treacy
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As zeolite science continues to grow, many zeolite conferences and meetings are being held around the world, but the premier venue to present new work continues to be the International Zeolite Conferences. The 12th International Zeolite Conference was held in Baltimore, Maryland, in July 1998, and included 774 participants from 37 different countries. It also spawned this comprehensive four-volume, 3360-page proceedings that covers many diverse areas of zeolite study only touched upon at previous conferences.