Simulation of Electrochemical Processes II
Simulation of Electrochemical Processes II

Author: V.G. DeGiorgi

Publisher: WIT Press

Published: 2007-04-10

Total Pages: 369

ISBN-13: 1845640713

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This book contains papers presented at the Second International Conference in this successful series, which presents and discusses the state-of-the-art on the computer simulation of corrosion, electrochemical processes and the electrical and electromagnetic fields associated with them.Modern industry applies a wide range of electrochemical processes to protect against corrosion, provide surface treatments and to manufacture products. This book focuses on the computer modelling of these industrial processes and techniques by examining the developments of computational models and their application in practice.Featured topics include: Cathodic Protection Systems; Modelling Methodologies; Electrodeposition and Electroforming; Modelling of Coatings; Modelling Stress Corrosion, Cracking and Corrosion Fatigue; Modelling and Corrosion of Surface Coatings; Interference and Signature Control; Anodic Protection; Electrocoating and Plating; Optimisation of Control Systems; Detection and Monitoring of Corrosion; Measurement Techniques; Fuel on Photovoltaic Cells; Electrolysis Reactors; Comparison of Experimental Measurements and Computer results, Case Studies.

Digital Simulation in Electrochemistry
Digital Simulation in Electrochemistry

Author: D. Britz

Publisher: Springer Science & Business Media

Published: 2013-06-29

Total Pages: 131

ISBN-13: 3662218194

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This book is the result of frustration. When I first became interested in digi tal simulation in 1967 (I didn't know the name then), there were no texts to tell one the how of it. This has not changed greatly since then; it is significant that just about all publications about the technique refer to a chapter by Feldberg in an electrochemical series, written in 1969. When I ran a course on the method recently, it became evident that this chapter is not enough for the raw beginner. Neither does he/she get much help from the mathematical textbooks which, at best, leave the special electrochemical aspects (if not a lot else) to one's imagination. This book, then, is written for practical digital simulators who do not have a friend who will tell them how to do it. The beauty of the digital approach is that one can separate out various dynamic processes taking place simultaneously. I have structured the book in this way. The major computing usually lies in the diffusion of substance, while the major program ming effort (and preparatory paper work) goes into the boundary conditions. These are treated separately.

Electrochemical Process Simulation III
Electrochemical Process Simulation III

Author: C. A. Brebbia

Publisher: WIT Press

Published: 2009

Total Pages: 209

ISBN-13: 1845641922

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Focusing on the computer modelling of these industrial processes and techniques, together with their associated electric fields, this book contains papers presented at the Third International Conference on the Simulation of Electrochemical Processes.

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.

Electrocatalysis
Electrocatalysis

Author: Richard C. Alkire

Publisher: John Wiley & Sons

Published: 2013-12-16

Total Pages: 315

ISBN-13: 3527680454

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Catalysts speed up a chemical reaction or allow for reactions to take place that would not otherwise occur. The chemical nature of a catalyst and its structure are crucial for interactions with reaction intermediates. An electrocatalyst is used in an electrochemical reaction, for example in a fuel cell to produce electricity. In this case, reaction rates are also dependent on the electrode potential and the structure of the electrical double-layer. This work provides a valuable overview of this rapidly developing field by focusing on the aspects that drive the research of today and tomorrow. Key topics are discussed by leading experts, making this book a must-have for many scientists of the field with backgrounds in different disciplines, including chemistry, physics, biochemistry, engineering as well as surface and materials science. This book is volume XIV in the series "Advances in Electrochemical Sciences and Engineering".

Physical Multiscale Modeling and Numerical Simulation of Electrochemical Devices for Energy Conversion and Storage
Physical Multiscale Modeling and Numerical Simulation of Electrochemical Devices for Energy Conversion and Storage

Author: Alejandro A. Franco

Publisher: Springer

Published: 2015-11-12

Total Pages: 253

ISBN-13: 1447156773

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The aim of this book is to review innovative physical multiscale modeling methods which numerically simulate the structure and properties of electrochemical devices for energy storage and conversion. Written by world-class experts in the field, it revisits concepts, methodologies and approaches connecting ab initio with micro-, meso- and macro-scale modeling of components and cells. It also discusses the major scientific challenges of this field, such as that of lithium-ion batteries. This book demonstrates how fuel cells and batteries can be brought together to take advantage of well-established multi-scale physical modeling methodologies to advance research in this area. This book also highlights promising capabilities of such approaches for inexpensive virtual experimentation. In recent years, electrochemical systems such as polymer electrolyte membrane fuel cells, solid oxide fuel cells, water electrolyzers, lithium-ion batteries and supercapacitors have attracted much attention due to their potential for clean energy conversion and as storage devices. This has resulted in tremendous technological progress, such as the development of new electrolytes and new engineering designs of electrode structures. However, these technologies do not yet possess all the necessary characteristics, especially in terms of cost and durability, to compete within the most attractive markets. Physical multiscale modeling approaches bridge the gap between materials’ atomistic and structural properties and the macroscopic behavior of a device. They play a crucial role in optimizing the materials and operation in real-life conditions, thereby enabling enhanced cell performance and durability at a reduced cost. This book provides a valuable resource for researchers, engineers and students interested in physical modelling, numerical simulation, electrochemistry and theoretical chemistry.

Heterogeneous Catalysts
Heterogeneous Catalysts

Author: Wey Yang Teoh

Publisher: John Wiley & Sons

Published: 2021-02-23

Total Pages: 768

ISBN-13: 352781356X

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Presents state-of-the-art knowledge of heterogeneous catalysts including new applications in energy and environmental fields This book focuses on emerging techniques in heterogeneous catalysis, from new methodology for catalysts design and synthesis, surface studies and operando spectroscopies, ab initio techniques, to critical catalytic systems as relevant to energy and the environment. It provides the vision of addressing the foreseeable knowledge gap unfilled by classical knowledge in the field. Heterogeneous Catalysts: Advanced Design, Characterization and Applications begins with an overview on the evolution in catalysts synthesis and introduces readers to facets engineering on catalysts; electrochemical synthesis of nanostructured catalytic thin films; and bandgap engineering of semiconductor photocatalysts. Next, it examines how we are gaining a more precise understanding of catalytic events and materials under working conditions. It covers bridging pressure gap in surface catalytic studies; tomography in catalysts design; and resolving catalyst performance at nanoscale via fluorescence microscopy. Quantum approaches to predicting molecular reactions on catalytic surfaces follows that, along with chapters on Density Functional Theory in heterogeneous catalysis; first principles simulation of electrified interfaces in electrochemistry; and high-throughput computational design of novel catalytic materials. The book also discusses embracing the energy and environmental challenges of the 21st century through heterogeneous catalysis and much more. Presents recent developments in heterogeneous catalysis with emphasis on new fundamentals and emerging techniques Offers a comprehensive look at the important aspects of heterogeneous catalysis Provides an applications-oriented, bottoms-up approach to a high-interest subject that plays a vital role in industry and is widely applied in areas related to energy and environment Heterogeneous Catalysts: Advanced Design, Characterization and Applications is an important book for catalytic chemists, materials scientists, surface chemists, physical chemists, inorganic chemists, chemical engineers, and other professionals working in the chemical industry.

Electrochemical Dictionary
Electrochemical Dictionary

Author: Allen J. Bard

Publisher: Springer Science & Business Media

Published: 2012-10-02

Total Pages: 994

ISBN-13: 3642295517

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This second edition of the highly successful dictionary offers more than 300 new or revised terms. A distinguished panel of electrochemists provides up-to-date, broad and authoritative coverage of 3000 terms most used in electrochemistry and energy research as well as related fields, including relevant areas of physics and engineering. Each entry supplies a clear and precise explanation of the term and provides references to the most useful reviews, books and original papers to enable readers to pursue a deeper understanding if so desired. Almost 600 figures and illustrations elaborate the textual definitions. The “Electrochemical Dictionary” also contains biographical entries of people who have substantially contributed to electrochemistry. From reviews of the first edition: ‘the creators of the Electrochemical Dictionary have done a laudable job to ensure that each definition included here has been defined in precise terms in a clear and readily accessible style’ (The Electric Review) ‘It is a must for any scientific library, and a personal purchase can be strongly suggested to anybody interested in electrochemistry’ (Journal of Solid State Electrochemistry) ‘The text is readable, intelligible and very well written’ (Reference Reviews)