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Author: S. Paddison
Publisher: The Electrochemical Society
ISBN: 1607686511
Category : Science
Languages : en
Pages : 49
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Book Description
Author: S. Paddison
Publisher: The Electrochemical Society
ISBN: 1607686511
Category : Science
Languages : en
Pages : 49
Get Book Here
Book Description
Author: Marko M. Melander
Publisher: John Wiley & Sons
ISBN: 1119605636
Category : Science
Languages : en
Pages : 372
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Book Description
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: 3540773029
Category : Science
Languages : en
Pages : 405
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Book Description
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: 042952787X
Category : Computers
Languages : en
Pages : 1248
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Book Description
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: 9780735404779
Category : Science
Languages : en
Pages : 704
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Book Description
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: 0080550029
Category : Science
Languages : en
Pages : 696
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Book Description
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: 3662448823
Category : Science
Languages : en
Pages : 409
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Book Description
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: V.G. DeGiorgi
Publisher: WIT Press
ISBN: 1845640713
Category : Technology & Engineering
Languages : en
Pages : 369
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Book Description
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: D. Britz
Publisher: Springer Science & Business Media
ISBN: 3662218194
Category : Science
Languages : en
Pages : 131
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Book Description
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: Andrzej Wieckowski
Publisher: John Wiley & Sons
ISBN: 0470131160
Category : Science
Languages : en
Pages : 733
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Book Description
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.
