Atomic-Scale Modelling of Electrochemical Systems

Atomic-Scale Modelling of Electrochemical Systems

Author: Marko M. Melander

Publisher: John Wiley & Sons

Published: 2021-09-09

Total Pages: 372

ISBN-13: 1119605636

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Atomic-Scale Modelling of Electrochemical Systems A comprehensive overview of atomistic computational electrochemistry, discussing methods, implementation, and state-of-the-art applications in the field The first book to review state-of-the-art computational and theoretical methods for modelling, understanding, and predicting the properties of electrochemical interfaces. This book presents a detailed description of the current methods, their background, limitations, and use for addressing the electrochemical interface and reactions. It also highlights several applications in electrocatalysis and electrochemistry. Atomic-Scale Modelling of Electrochemical Systems discusses different ways of including the electrode potential in the computational setup and fixed potential calculations within the framework of grand canonical density functional theory. It examines classical and quantum mechanical models for the solid-liquid interface and formation of an electrochemical double-layer using molecular dynamics and/or continuum descriptions. A thermodynamic description of the interface and reactions taking place at the interface as a function of the electrode potential is provided, as are novel ways to describe rates of heterogeneous electron transfer, proton-coupled electron transfer, and other electrocatalytic reactions. The book also covers multiscale modelling, where atomic level information is used for predicting experimental observables to enable direct comparison with experiments, to rationalize experimental results, and to predict the following electrochemical performance. Uniquely explains how to understand, predict, and optimize the properties and reactivity of electrochemical interfaces starting from the atomic scale Uses an engaging “tutorial style” presentation, highlighting a solid physicochemical background, computational implementation, and applications for different methods, including merits and limitations Bridges the gap between experimental electrochemistry and computational atomistic modelling Written by a team of experts within the field of computational electrochemistry and the wider computational condensed matter community, this book serves as an introduction to the subject for readers entering the field of atom-level electrochemical modeling, while also serving as an invaluable reference for advanced practitioners already working in the field.


Mathematical Research in Materials Science

Mathematical Research in Materials Science

Author: National Research Council

Publisher: National Academies Press

Published: 1993-02-01

Total Pages: 142

ISBN-13: 030904930X

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This book describes fruitful past collaborations between the mathematical and materials sciences and indicates future challenges. It seeks both to encourage mathematical sciences research that will complement vital research in materials science and to raise awareness of the value of quantitative methods. The volume encourages both communities to increase cross-disciplinary collaborations, emphasizing that each has much to gain from such an increase, and it presents recommendations for facilitating such work. This book is written for both mathematical and materials science researchers interested in advancing research at this interface; for federal and state agency representatives interested in encouraging such collaborations; and for anyone wanting information on how such cross-disciplinary, collaborative efforts can be accomplished successfully.


Introduction to Computational Materials Science

Introduction to Computational Materials Science

Author: Richard LeSar

Publisher: Cambridge University Press

Published: 2013-03-28

Total Pages: 429

ISBN-13: 0521845874

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Emphasising essential methods and universal principles, this textbook provides everything students need to understand the basics of simulating materials behavior. All the key topics are covered from electronic structure methods to microstructural evolution, appendices provide crucial background material, and a wealth of practical resources are available online to complete the teaching package. Modeling is examined at a broad range of scales, from the atomic to the mesoscale, providing students with a solid foundation for future study and research. Detailed, accessible explanations of the fundamental equations underpinning materials modelling are presented, including a full chapter summarising essential mathematical background. Extensive appendices, including essential background on classical and quantum mechanics, electrostatics, statistical thermodynamics and linear elasticity, provide the background necessary to fully engage with the fundamentals of computational modelling. Exercises, worked examples, computer codes and discussions of practical implementations methods are all provided online giving students the hands-on experience they need.


Oxygen in Silicon

Oxygen in Silicon

Author:

Publisher: Academic Press

Published: 1994-08-15

Total Pages: 711

ISBN-13: 0080864392

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This volume reviews the latest understanding of the behavior and roles of oxygen in silicon, which will carry the field into the ULSI era from the experimental and theoretical points of view. The fourteen chapters, written by recognized authorities representing industrial and academic institutions, cover thoroughly the oxygen related phenomena from the crystal growth to device fabrication processes, as well as indispensable diagnostic techniques for oxygen. - Comprehensive study of the behavior of oxygen in silicon - Discusses silicon crystals for VLSI and ULSI applications - Thorough coverage from crystal growth to device fabrication - Edited by technical experts in the field - Written by recognized authorities from industrial and academic institutions - Useful to graduate students, scientists in other disciplines, and active participants in the arena of silicon-based microelectronics research - 297 original line drawings


Atomic-Scale Analytical Tomography

Atomic-Scale Analytical Tomography

Author: Thomas F. Kelly

Publisher: Cambridge University Press

Published: 2022-03-24

Total Pages: 263

ISBN-13: 1107162505

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The first comprehensive guide on Atomic-Scale Analytical Tomography, extending basics to the future implications for science and technology.


Computational Materials Science

Computational Materials Science

Author: Wofram Hergert

Publisher: Springer Science & Business Media

Published: 2004-04-29

Total Pages: 346

ISBN-13: 9783540210511

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Computational Physics is now a discipline in its own right, comparable with theoretical and experimental physics. Computational Materials Science concentrates on the calculation of materials properties starting from microscopic theories. It has become a powerful tool in industrial research for designing new materials, modifying materials properties and optimizing chemical processes. This book focusses on the application of computational methods in new fields of research, such as nanotechnology, spintronics and photonics, which will provide the foundation for important technological advances in the future. Methods such as electronic structure calculations, molecular dynamics simulations and beyond are presented, the discussion extending from the basics to the latest applications.


Materials for Sustainable Energy

Materials for Sustainable Energy

Author: Vincent Dusastre

Publisher: World Scientific

Published: 2011

Total Pages: 360

ISBN-13: 9814317640

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The search for cleaner, cheaper, smaller and more efficient energy technologies has to a large extent been motivated by the development of new materials. The aim of this collection of articles is therefore to focus on what materials-based solutions can offer and show how the rationale design and improvement of their physical and chemical properties can lead to energy-production alternatives that have the potential to compete with existing technologies. In terms of alternative means to generate electricity that utilize renewable energy sources, the most dramatic breakthroughs for both mobile (i.e., transportation) and stationary applications are taking place in the fields of solar and fuel cells. And from an energy-storage perspective, exciting developments can be seen emerging from the fields of rechargeable batteries and hydrogen storage.


Materials Science Reading Sampler

Materials Science Reading Sampler

Author: Wiley

Publisher: John Wiley & Sons

Published: 2013-02-15

Total Pages: 340

ISBN-13: 111860590X

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The 2013 Materials Science eBook Sampler includes select material from seven Materials Science titles. Titles are from a number of Wiley imprints including Wiley, Wiley-VCH, Wiley-American Ceramic Society, Wiley-Scrivener and Wiley-The Minerals, Metals and Materials Society. The material that is included for each selection is the book’s full Table of Contents as well as a sample chapter. If you would like to read more from these books, you can purchase the full book or e-book at your favorite online retailer.