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Author : S. Paddison
Publisher : The Electrochemical Society
ISBN 13 : 1607686511
Total Pages : 49 pages
Book Rating : 4.6/5 (76 download)
Download or read book Computational Electrochemistry written by S. Paddison and published by The Electrochemical Society. This book was released on 2015-12-28 with total page 49 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Marko M. Melander
Publisher : John Wiley & Sons
ISBN 13 : 1119605636
Total Pages : 372 pages
Book Rating : 4.1/5 (196 download)
Download or read book Atomic-Scale Modelling of Electrochemical Systems written by Marko M. Melander and published by John Wiley & Sons. This book was released on 2021-09-09 with total page 372 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Author : K. I. Ramachandran
Publisher : Springer Science & Business Media
ISBN 13 : 3540773029
Total Pages : 405 pages
Book Rating : 4.5/5 (47 download)
Download or read book Computational Chemistry and Molecular Modeling written by K. I. Ramachandran and published by Springer Science & Business Media. This book was released on 2008-06-13 with total page 405 pages. Available in PDF, EPUB and Kindle. Book excerpt: The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It provides in one comprehensive volume the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and materials engineering. Special chapters on basic mathematics and the use of respective software tools are included. Numerous numerical examples, exercises and explanatory illustrations as well as a web site with application tools (http://www.amrita.edu/cen/ccmm) support the students and lecturers.
Author : Theodore Simos
Publisher : CRC Press
ISBN 13 : 042952787X
Total Pages : 1248 pages
Book Rating : 4.4/5 (295 download)
Download or read book Recent Progress in Computational Sciences and Engineering (2 vols) written by Theodore Simos and published by CRC Press. This book was released on 2019-05-07 with total page 1248 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume brings together selected contributed papers presented at the International Conference of Computational Methods in Science and Engineering (ICCMSE 2006), held in Chania, Greece, October 2006. The conference aims to bring together computational scientists from several disciplines in order to share methods and ideas. The ICCMSE is unique in its kind. It regroups original contributions from all fields of the traditional Sciences, Mathematics, Physics, Chemistry, Biology, Medicine and all branches of Engineering. It would be perhaps more appropriate to define the ICCMSE as a conference on computational science and its applications to science and engineering. Topics of general interest are: Computational Mathematics, Theoretical Physics and Theoretical Chemistry. Computational Engineering and Mechanics, Computational Biology and Medicine, Computational Geosciences and Meteorology, Computational Economics and Finance, Scientific Computation. High Performance Computing, Parallel and Distributed Computing, Visualization, Problem Solving Environments, Numerical Algorithms, Modelling and Simulation of Complex System, Web-based Simulation and Computing, Grid-based Simulation and Computing, Fuzzy Logic, Hybrid Computational Methods, Data Mining, Information Retrieval and Virtual Reality, Reliable Computing, Image Processing, Computational Science and Education etc. More than 800 extended abstracts have been submitted for consideration for presentation in ICCMSE 2005. From these 500 have been selected after international peer review by at least two independent reviewers.
Author : George Maroulis
Publisher : American Inst. of Physics
ISBN 13 : 9780735404779
Total Pages : 704 pages
Book Rating : 4.4/5 (47 download)
Download or read book Computational Methods in Science and Engineering written by George Maroulis and published by American Inst. of Physics. This book was released on 2007-12-14 with total page 704 pages. Available in PDF, EPUB and Kindle. Book excerpt: All papers have been peer-reviewed. The aim of ICCMSE 2007 is to bring together computational scientists and engineers from several disciplines in order to share methods, methodologies and ideas. The potential readers of these proceedings are all the scientists with interest in the following fields: Computational Mathematics, Theoretical Physics, Computational Physics, Theoretical Chemistry, Computational Chemistry, Mathematical Chemistry, Computational Engineering, Computational Mechanics, Computational Biology and Medicine, Scientific Computation, High Performance Computing, Parallel and Distributed Computing, Visualization, Problem Solving Environments, Software Tools, Advanced Numerical Algorithms, Modeling and Simulation of Complex Systems, Web-based Simulation and Computing, Grid-based Simulation and Computing, Computational Grids, and Computer Science.
Author : Charles Hirsch
Publisher : Elsevier
ISBN 13 : 0080550029
Total Pages : 696 pages
Book Rating : 4.0/5 (85 download)
Download or read book Numerical Computation of Internal and External Flows: The Fundamentals of Computational Fluid Dynamics written by Charles Hirsch and published by Elsevier. This book was released on 2007-07-18 with total page 696 pages. Available in PDF, EPUB and Kindle. Book excerpt: The second edition of this book is a self-contained introduction to computational fluid dynamics (CFD). It covers the fundamentals of the subject and is ideal as a text or a comprehensive reference to CFD theory and practice. - New approach takes readers seamlessly from first principles to more advanced and applied topics. - Presents the essential components of a simulation system at a level suitable for those coming into contact with CFD for the first time, and is ideal for those who need a comprehensive refresher on the fundamentals of CFD. - Enhanced pedagogy features chapter objectives, hands-on practice examples and end of chapter exercises. - Extended coverage of finite difference, finite volume and finite element methods. - New chapters include an introduction to grid properties and the use of grids in practice. - Includes material on 2-D inviscid, potential and Euler flows, 2-D viscous flows and Navier-Stokes flows to enable the reader to develop basic CFD simulations. - Includes best practice guidelines for applying existing commercial or shareware CFD tools.
Author : Lesław K. Bieniasz
Publisher : Springer
ISBN 13 : 3662448823
Total Pages : 409 pages
Book Rating : 4.6/5 (624 download)
Download or read book Modelling Electroanalytical Experiments by the Integral Equation Method written by Lesław K. Bieniasz and published by Springer. This book was released on 2014-12-29 with total page 409 pages. Available in PDF, EPUB and Kindle. Book excerpt: This comprehensive presentation of the integral equation method as applied to electro-analytical experiments is suitable for electrochemists, mathematicians and industrial chemists. The discussion focuses on how integral equations can be derived for various kinds of electroanalytical models. The book begins with models independent of spatial coordinates, goes on to address models in one dimensional space geometry and ends with models dependent on two spatial coordinates. Bieniasz considers both semi-infinite and finite spatial domains as well as ways to deal with diffusion, convection, homogeneous reactions, adsorbed reactants and ohmic drops. Bieniasz also discusses mathematical characteristics of the integral equations in the wider context of integral equations known in mathematics. Part of the book is devoted to the solution methodology for the integral equations. As analytical solutions are rarely possible, attention is paid mostly to numerical methods and relevant software. This book includes examples taken from the literature and a thorough literature overview with emphasis on crucial aspects of the integral equation methodology.
Author : D. Britz
Publisher : Springer Science & Business Media
ISBN 13 : 3662218194
Total Pages : 131 pages
Book Rating : 4.6/5 (622 download)
Download or read book Digital Simulation in Electrochemistry written by D. Britz and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 131 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Author : V.G. DeGiorgi
Publisher : WIT Press
ISBN 13 : 1845640713
Total Pages : 369 pages
Book Rating : 4.8/5 (456 download)
Download or read book Simulation of Electrochemical Processes II written by V.G. DeGiorgi and published by WIT Press. This book was released on 2007-04-10 with total page 369 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Author : Mordechay Schlesinger
Publisher : Springer Science & Business Media
ISBN 13 : 038749586X
Total Pages : 534 pages
Book Rating : 4.3/5 (874 download)
Download or read book Modelling and Numerical Simulations II written by Mordechay Schlesinger and published by Springer Science & Business Media. This book was released on 2009-08-15 with total page 534 pages. Available in PDF, EPUB and Kindle. Book excerpt: The present volume is the second in a two-volume set dealing with modelling and numerical simulations in electrochemistry. Emphasis is placed on the aspect of nanoelectrochemical issues. It seems appropriate at this juncture to mention the n- growing body of opinion in some circles that George Box was right when he stated, three decades ago, that “All models are wrong, but some are useful”. Actually, when the statement itself was made it would have been more appropriate to say that “All models are inaccurate but most are useful nonetheless”. At present, however, the statement, as it was made, is far more appropriate and closer to the facts than ever before. Currently, we are in the midst of the age of massively abundant data. Today’s philosophy seems to be that we do not need to know why one piece of information is better than another except through the statistics of incoming and outgoing links between information and this is good enough. It is why, both in principle and in practice, one can translate between two languages, without knowledge of either. While none of this can be ignored, and it may even be true that “All models are wrong and increasingly you can succeed without them” the traditional approach of scienti?c modelling is still the order of the day. That approach may be stated as hypothesize – measure – model – test. It is in this light that the present volume should be viewed.
Author : Renata M. Wentzcovitch
Publisher : Walter de Gruyter GmbH & Co KG
ISBN 13 : 150150844X
Total Pages : 504 pages
Book Rating : 4.5/5 (15 download)
Download or read book Theoretical and Computational Methods in Mineral Physics written by Renata M. Wentzcovitch and published by Walter de Gruyter GmbH & Co KG. This book was released on 2018-12-17 with total page 504 pages. Available in PDF, EPUB and Kindle. Book excerpt: Volume 71 of Reviews in Mineralogy and Geochemistry represents an extensive review of the material presented by the invited speakers at a short course on Theoretical and Computational Methods in Mineral Physics held prior (December 10-12, 2009) to the Annual fall meeting of the American Geophysical Union in San Francisco, California. The meeting was held at the Doubletree Hotel & Executive Meeting Center in Berkeley, California. Contents: Density functional theory of electronic structure: a short course for mineralogists and geophysicists The Minnesota density functionals and their applications to problems in mineralogy and geochemistry Density-functional perturbation theory for quasi-harmonic calculations Thermodynamic properties and phase relations in mantle minerals investigated by first principles quasiharmonic theory First principles quasiharmonic thermoelasticity of mantle minerals An overview of quantum Monte Carlo methods Quantum Monte Carlo studies of transition metal oxides Accurate and efficient calculations on strongly correlated minerals with the LDA+U method: review and perspectives Spin-state crossover of iron in lower-mantle minerals: results of DFT+U investigations Simulating diffusion Modeling dislocations and plasticity of deep earth materials Theoretical methods for calculating the lattice thermal conductivity of minerals Evolutionary crystal structure prediction as a method for the discovery of minerals and materials Multi-Mbar phase transitions in minerals Computer simulations on phase transitions in ice Iron at Earth’s core conditions from first principles calculations First-principles molecular dynamics simulations of silicate melts: structural and dynamical properties Lattice dynamics from force-fields as a technique for mineral physics An efficient cluster expansion method for binary solid solutions: application to the halite-silvite, NaCl-KCl, system Large scale simulations Thermodynamics of the Earth’s mantle
Author : Andrzej Wieckowski
Publisher : John Wiley & Sons
ISBN 13 : 0470131160
Total Pages : 733 pages
Book Rating : 4.4/5 (71 download)
Download or read book Fuel Cell Catalysis written by Andrzej Wieckowski and published by John Wiley & Sons. This book was released on 2009-04-20 with total page 733 pages. Available in PDF, EPUB and Kindle. Book excerpt: Wiley Series on Electrocatalysis and Electrochemistry Fuel Cell Catalysis A Surface Science Approach A Core reference on fuel cell catalysis Fuel cells represent an important alternative energy source and a very active area of research. Fuel Cell Catalysis brings together world leaders in this field, providing a unique combination of state-of-the-art theory and computational and experimental methods. With an emphasis on understanding fuel cell catalysis at the molecular level, this text covers fundamental principles, future challenges, and important current research themes. Fuel Cell Catalysis: Provides a molecular-level description of catalysis for low-temperature polymer-electrolyte membrane fuel cells, including both hydrogen-oxygen cells and direct alcohol cells Examines catalysis issues of both anode and cathode such as oxygen reduction, alcohol oxidation, and CO tolerance Features a timely and forward-looking approach through emphasis on novel aspects such as computation and bio-inspiration Reviews the use and potential of surface-sensitive techniques like vibrational spectroscopy (IR, Raman, nonlinear spectroscopy, laser), scanning tunneling microscopy, X-ray scattering, NMR, electrochemical techniques, and more Reviews the use and potential of such modern computational techniques as DFT, ab initio MD, kinetic Monte Carlo simulations, and more Surveys important trends in reactivity and structure sensitivity, nanoparticles, "dynamic" catalysis, electrocatalysis vs. gas-phase catalysis, new experimental techniques, and nontraditional catalysts This cutting-edge collection offers a core reference for electrochemists, electrocatalysis researchers, surface and physical chemists, chemical and automotive engineers, and researchers in academia, research institutes, and industry.
Author : Christina Roth
Publisher : John Wiley & Sons
ISBN 13 : 3527832777
Total Pages : 1510 pages
Book Rating : 4.5/5 (278 download)
Download or read book Flow Batteries written by Christina Roth and published by John Wiley & Sons. This book was released on 2022-12-06 with total page 1510 pages. Available in PDF, EPUB and Kindle. Book excerpt: Flow Batteries The premier reference on flow battery technology for large-scale, high-performance, and sustainable energy storage From basics to commercial applications, Flow Batteries covers the main aspects and recent developments of (Redox) Flow Batteries, from the electrochemical fundamentals and the materials used to their characterization and technical application. Edited by a team of leading experts, including the “founding mother of vanadium flow battery technology” Maria Skyllas-Kazacos, the full scope of this revolutionary technology is detailed, including chemistries other than vanadium and organic flow batteries. Other key topics covered in Flow Batteries include: Flow battery computational modeling and simulation, including quantum mechanical considerations, cell, stack, and system modeling, techno-economics, and grid behavior A comparison of the standard vanadium flow battery variant with new and emerging flow batteries using different chemistries and how they will change the field Commercially available flow batteries from different manufacturers, their technology, and application ranges The pivotal role of flow batteries in overcoming the global energy crisis Flow Batteries is an invaluable resource for researchers and engineers in academia and industry who want to understand and work with this exciting new technology and explore the full range of its current and future applications.
Author : Bijoy Bhattacharyya
Publisher : William Andrew
ISBN 13 : 032335288X
Total Pages : 297 pages
Book Rating : 4.3/5 (233 download)
Download or read book Electrochemical Micromachining for Nanofabrication, MEMS and Nanotechnology written by Bijoy Bhattacharyya and published by William Andrew. This book was released on 2015-04-10 with total page 297 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electrochemical Micromachining for Nanofabrication, MEMS and Nanotechnology is the first book solely dedicated to electrochemical micromachining (EMM). It begins with fundamentals, techniques, processes, and conditions, continuing with in-depth discussions of mechanisms of material removal, including an empirical model on the material removal rate for EMM (supported by experimental validation). The book moves next to construction-related features of EMM setup suitable for industrial micromachining applications, varying types of EMM, and the latest developments in the improvement of EMM setup. Further, it covers power supply, roll of electrolyte, and other major factors influencing EMM processes, and reports research findings concerning the improvement of machining accuracy and efficiency. Finally, the book devotes a chapter to the design and development of micro-tools, one of the most vital components in EMM. - Covers the generation of micro features used for advanced engineering of materials for fabrication of MEMS, microsystems and other micro-engineering applications - Explores the trend of decreasing size of fabricated devices, reflected in coverage of generation of high-precision nano-features on metal and semiconductors utilizing SPM, STM, and AFM, and nanotechnology aspects of EMM - Describes nanofabrication utilizing anodic dissolutions for mass manufacturing by overcoming obstacles utilizing electrochemical microsystem technology (EMST) and electrochemical nanotechnology (ENT)
Author : Nuno A.G. Bandeira
Publisher : Walter de Gruyter GmbH & Co KG
ISBN 13 : 3110481367
Total Pages : 362 pages
Book Rating : 4.1/5 (14 download)
Download or read book Chemical Synergies written by Nuno A.G. Bandeira and published by Walter de Gruyter GmbH & Co KG. This book was released on 2018-05-07 with total page 362 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book gives an overview of recent integrated and inter-disciplinary approaches between chemical experiment and theory in a variety of fields, from polymer science to materials chemistry and ranging from the design of tailored properties to catalysis and reactivity, building on the well-established success of Density Functional Theory as the foremost quantum chemical method to provide qualitative and quantitative interpretation of results from the chemical laboratory. The combination of several characterization techniques with an understanding at the molecular level of chemical and physical phenomena are the main focal point of the subject matter.
Author : Keith Oldham
Publisher : John Wiley & Sons
ISBN 13 : 0470710853
Total Pages : 420 pages
Book Rating : 4.4/5 (77 download)
Download or read book Electrochemical Science and Technology written by Keith Oldham and published by John Wiley & Sons. This book was released on 2011-12-12 with total page 420 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electrochemistry is a discipline of wide scientific and technological interest. Scientifically, it explores the electrical properties of materials and especially the interfaces between different kinds of matter. Technologically, electrochemistry touches our lives in many ways that few fully appreciate; for example, materials as diverse as aluminum, nylon, and bleach are manufactured electrochemically, while the batteries that power all manner of appliances, vehicles, and devices are the products of electrochemical research. Other realms in which electrochemical science plays a crucial role include corrosion, the disinfection of water, neurophysiology, sensors, energy storage, semiconductors, the physics of thunderstorms, biomedical analysis, and so on. This book treats electrochemistry as a science in its own right, albeit resting firmly on foundations provided by chemistry, physics, and mathematics. Early chapters discuss the electrical and chemical properties of materials from which electrochemical cells are constructed. The behavior of such cells is addressed in later chapters, with emphasis on the electrodes and the reactions that occur on their surfaces. The role of transport to and from electrodes is a topic that commands attention, because it crucially determines cell efficiency. Final chapters deal with voltammetry, the methodology used to investigate electrode behavior. Interspersed among the more fundamental chapters are chapters devoted to applications of electrochemistry: electrosynthesis, power sources, “green electrochemistry”, and corrosion. Electrochemical Science and Technology is addressed to all who have a need to come to grips with the fundamentals of electrochemistry and to learn about some of its applications. It will constitute a text for a senior undergraduate or graduate course in electrochemistry. It also serves as a source of material of interest to scientists and technologists in various fields throughout academia, industry, and government – chemists, physicists, engineers, environmentalists, materials scientists, biologists, and those in related endeavors. This book: Provides a background to electrochemistry, as well as treating the topic itself. Is accessible to all with a foundation in physical science, not solely to chemists. Is addressed both to students and those later in their careers. Features web links (through www.wiley.com/go/EST) to extensive material that is of a more tangential, specialized, or mathematical nature. Includes questions as footnotes to support the reader’s evolving comprehension of the material, with fully worked answers provided on the web. Provides web access to Excel® spreadsheets which allow the reader to model electrochemical events. Has a copious Appendix of relevant data.
Author : Kai S. Exner
Publisher : Frontiers Media SA
ISBN 13 : 2889669831
Total Pages : 133 pages
Book Rating : 4.8/5 (896 download)
Download or read book Material and Composition Screening Approaches in Electrocatalysis and Battery Research written by Kai S. Exner and published by Frontiers Media SA. This book was released on 2021-07-08 with total page 133 pages. Available in PDF, EPUB and Kindle. Book excerpt:
