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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: National Research Council
Publisher: National Academies Press
ISBN: 030908721X
Category : Computers
Languages : en
Pages : 208
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Book Description
Since publication of the National Research Council (NRC) reports on chemistry in 1985 and chemical engineering in 1988,1,2 dramatic advances in information technology (IT) have totally changed these communities. During this period, the chemical enterprise and information technology have enjoyed both a remarkably productive and mutually supportive set of advances. These synergies sparked unprecedented growth in the capability and productivity of both fields including the definition of entirely new areas of the chemical enterprise. The chemical enterprise provided information technology with device fabrication processes, new materials, data, models, methods, and (most importantly) people. In turn, information technology provided chemical science and technology with truly remarkable and revolutionary resources for computations, communications, and data management. Indeed, computation has become the strong third component of the chemical science research and development effort, joining experiment and theory. Sustained mutual growth and interdependence of the chemical and information communities should take account of several unique aspects of the chemical sciences. These include extensive and complex databases that characterize the chemical disciplines; the importance of multiscale simulations that range from molecules to technological processes; the global economic impact of the chemical industry; and the industry's major influence on the nation's health, environment, security, and economic well-being. In planning the future of the chemical sciences and technology, it is crucial to recognize the benefits already derived from advances in information technology as well as to point the way to future benefits that will be derived.
Author: Arunabha Ray
Publisher: Springer Nature
ISBN: 3031247787
Category : Medical
Languages : en
Pages : 469
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Book Description
This book entitled "Nitric Oxide: From Research to Therapeutics" includes the most recent information about the role of Nitric Oxide (NO) in physiology, pathophysiology and its translation to therapeutics. The Editors are vastly experienced in the field of NO research. The international panels of contributors to the various chapters of the book are all well-established researchers and health professionals who have worked in different areas of NO physiology and pathophysiology, and have made a considerable impact in the field. The book is a comprehensive collection of the most recent information on NO as a physiological regulator and its diverse potential as a therapeutic target for the treatment for a variety of disease states. This compilation is aimed at professionals and students from both academia and the industry in the areas of basic biomedical and clinical sciences.
Author: Richard C. Alkire
Publisher: John Wiley & Sons
ISBN: 3527807187
Category : Science
Languages : en
Pages : 348
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Book Description
This volume in the "Advances in Electrochemical Sciences and Engineering" series focuses on problem-solving, illustrating how to translate basic science into engineering solutions. The book's concept is to bring together engineering solutions across the range of nano-bio-photo-micro applications, with each chapter co-authored by an academic and an industrial expert whose collaboration led to reusable methods that are relevant beyond their initial use. Examples of experimental and/or computational methods are used throughout to facilitate the task of moving atomistic-scale discoveries and understanding toward well-engineered products and processes based on electrochemical phenomena.
Author: Yujun Song
Publisher: John Wiley & Sons
ISBN: 3527800654
Category : Science
Languages : en
Pages : 712
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Book Description
The first book offering a global overview of fundamental microfluidics and the wide range of possible applications, for example, in chemistry, biology, and biomedical science. As such, it summarizes recent progress in microfluidics, including its origin and development, the theoretical fundamentals, and fabrication techniques for microfluidic devices. The book also comprehensively covers the fluid mechanics, physics and chemistry as well as applications in such different fields as detection and synthesis of inorganic and organic materials. A useful reference for non-specialists and a basic guideline for research scientists and technicians already active in this field or intending to work in microfluidics.
