Computer Modeling In Inorganic Crystallography

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Computer Modeling In Inorganic Crystallography

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Author : C.Richard A. Catlow
language : en
Publisher: Elsevier
Release Date : 1997-02-03

Computer Modeling In Inorganic Crystallography written by C.Richard A. Catlow and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 1997-02-03 with Science categories.

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

Molecular Modeling For The Design Of Novel Performance Chemicals And Materials

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Author : Beena Rai
language : en
Publisher: CRC Press
Release Date : 2012-03-23

Molecular Modeling For The Design Of Novel Performance Chemicals And Materials written by Beena Rai and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-03-23 with Science categories.

Molecular modeling (MM) tools offer significant benefits in the design of industrial chemical plants and material processing operations. While the role of MM in biological fields is well established, in most cases MM works as an accessory in novel products/materials development rather than a tool for direct innovation. As a result, MM engineers and

Handbook Of Materials Modeling

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Author : Sidney Yip
language : en
Publisher: Springer Science & Business Media
Release Date : 2007-11-17

Handbook Of Materials Modeling written by Sidney Yip and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-11-17 with Science categories.

The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter. Written by authors who are actively participating in the current development, this collection of 150 articles has the breadth and depth to be a major contributor toward defining the field of computational materials. In addition, there are 40 commentaries by highly respected researchers, presenting various views that should interest the future generations of the community. Subject Editors: Martin Bazant, MIT; Bruce Boghosian, Tufts University; Richard Catlow, Royal Institution; Long-Qing Chen, Pennsylvania State University; William Curtin, Brown University; Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory; Nicolas Hadjiconstantinou, MIT; Mark F. Horstemeyer, Mississippi State University; Efthimios Kaxiras, Harvard University; L. Mahadevan, Harvard University; Dimitrios Maroudas, University of Massachusetts; Nicola Marzari, MIT; Horia Metiu, University of California Santa Barbara; Gregory C. Rutledge, MIT; David J. Srolovitz, Princeton University; Bernhardt L. Trout, MIT; Dieter Wolf, Argonne National Laboratory.

Computational Approaches To Energy Materials

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Author : Richard Catlow
language : en
Publisher: John Wiley & Sons
Release Date : 2013-04-03

Computational Approaches To Energy Materials written by Richard Catlow and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-04-03 with Science categories.

The development of materials for clean and efficient energy generation and storage is one of the most rapidly developing, multi-disciplinary areas of contemporary science, driven primarily by concerns over global warming, diminishing fossil-fuel reserves, the need for energy security, and increasing consumer demand for portable electronics. Computational methods are now an integral and indispensable part of the materials characterisation and development process. Computational Approaches to Energy Materials presents a detailed survey of current computational techniques for the development and optimization of energy materials, outlining their strengths, limitations, and future applications. The review of techniques includes current methodologies based on electronic structure, interatomic potential and hybrid methods. The methodological components are integrated into a comprehensive survey of applications, addressing the major themes in energy research. Topics covered include: • Introduction to computational methods and approaches • Modelling materials for energy generation applications: solar energy and nuclear energy • Modelling materials for storage applications: batteries and hydrogen • Modelling materials for energy conversion applications: fuel cells, heterogeneous catalysis and solid-state lighting • Nanostructures for energy applications This full colour text is an accessible introduction for newcomers to the field, and a valuable reference source for experienced researchers working on computational techniques and their application to energy materials.

The Chemical Bond In Inorganic Chemistry

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Author : I. David Brown
language : en
Publisher: Oxford University Press
Release Date : 2016-09-29

The Chemical Bond In Inorganic Chemistry written by I. David Brown and has been published by Oxford University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-09-29 with Science categories.

The bond valence model, a description of acid-base bonding, is widely used for analysing and modelling the structures and properties of solids and liquids. Unlike other models of inorganic chemical bonding, the bond valence model is simple, intuitive, and predictive, and is accessible to anyone with a pocket calculator and a secondary school command of chemistry and physics. This new edition of 'The Chemical Bond in Inorganic Chemistry: The Bond Valence Model' shows how chemical properties arise naturally from the conflict between the constraints of chemistry and those of three-dimensional space. The book derives the rules of the bond valence model, as well as those of the traditional covalent, ionic and popular VSEPR models, by identifying the chemical bond with the electrostatic flux linking the bonded atoms. Most of the new edition is devoted to showing how to apply these ideas to real materials including crystals, liquids, glasses and surfaces. The work includes detailed examples of applications, and the final chapter explores the relationship between the flux and quantum theories of the bond.

Structure And Chemistry Of Crystalline Solids

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Author : Bodie Douglas
language : en
Publisher: Springer Science & Business Media
Release Date : 2007-03-20

Structure And Chemistry Of Crystalline Solids written by Bodie Douglas and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-03-20 with Technology & Engineering categories.

Understandable by anyone concerned with crystals or solid state properties dependent on structure Presents a general system using simple notation to reveal similarities and differences among crystal structures More than 300 selected and prepared figures illustrate structures found in thousands of compounds

Reviews In Computational Chemistry Volume 17

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Author : Kenny B. Lipkowitz
language : en
Publisher: John Wiley & Sons
Release Date : 2003-05-08

Reviews In Computational Chemistry Volume 17 written by Kenny B. Lipkowitz and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003-05-08 with Science categories.

Computational chemistry is increasingly used in most areas of molecular science including organic, inorganic, medicinal, biological, physical, and analytical chemistry. Researchers in these fields who do molecular modelling need to understand and stay current with recent developments. This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Two chapters focus on molecular docking, one of which relates to drug discovery and cheminformatics and the other to proteomics. In addition, this volume contains tutorials on spin-orbit coupling and cellular automata modeling, as well as an extensive bibliography of computational chemistry books. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry."—JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)."—JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Combinatorial Catalysis And High Throughput Catalyst Design And Testing

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Author : E.G. Derouane
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06

Combinatorial Catalysis And High Throughput Catalyst Design And Testing written by E.G. Derouane and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.

Catalysts are central in modern industrial chemistry and there is an urgent need to develop new catalysts. Such a rapid pace of development brings with it a new set of challenges at all levels of research, from synthesis and characterization to testing and modelling. This book reviews the current status of combinatorial catalysis, scientific catalyst design techniques, methods for preparing inorganic combinatorial libraries, experimental design methods, data processing, system modelling an simulation, and catalyst testing. The individual contributions reveal the development of high throughput catalyst design and test methods and identify the main challenges in the field, including new catalyst preparation techniques, rapid performance evaluation, and new microreactor configurations. Readership: All those working in catalytic process analysis and development. The extensive review of catalysis principles is especially relevant for postgraduate students seeking to pursue studies in catalysis.

Membrane Engineering For The Treatment Of Gases Gas Separation Problems With Membranes

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Author : Enrico Drioli
language : en
Publisher: Royal Society of Chemistry
Release Date : 2011

Membrane Engineering For The Treatment Of Gases Gas Separation Problems With Membranes written by Enrico Drioli and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011 with Science categories.

This two-volume set presents the state of the art, and potential for future developments, in membrane engineering for the separation of gases.

Microscopic Properties And Processes In Minerals

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Author : Charles Richard Arthur Catlow
language : en
Publisher: Springer Science & Business Media
Release Date : 1999-10-31

Microscopic Properties And Processes In Minerals written by Charles Richard Arthur Catlow and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 1999-10-31 with Science categories.

One of the major developments in Earth Sciences in general, and mineralogy in particular, has been the growth of our understanding of the microscopic behaviour of the complex materials that make up the Earth. This has been made possible by advances in our ability to probe minerals at the atomic level, over a large range of pressure and temperature conditions. New experimental techniques include the use of scanning probe microscopies to investigate mineral surfaces, as well as the use of neutron scattering, nuclear spectroscopies and synchrotron radiation to investigate the bonding and structure of minerals. In addition, there have been major developments in computational methods so that it is now possible to calculate the electronic structure of many rock forming materials. The aim of this volume is to give a coherent survey of the latest developments in experimental and theoretical approaches to the study of microscopic propertie~ and processes in minerals. Chapters in the book cover a number of key themes in the mineral sciences such as the behaviour of minerals at extremes of pressure and temperature, ordering in complex silicates, mechanisms of water incorporation in mantle phases, the importance of reactions occurring at the mineral surface, and the ability of computational methods to provide useful, qualitative information on the bulk and surface properties of minerals. The background to several experimental techniques is covered in some detail with examples of relevance to the issues cited above.