Atomic Scale Modelling Of Electrochemical Systems

DOWNLOAD

Download Atomic Scale Modelling Of Electrochemical Systems PDF/ePub or read online books in Mobi eBooks. Click Download or Read Online button to get Atomic Scale Modelling Of Electrochemical Systems book now. This website allows unlimited access to, at the time of writing, more than 1.5 million titles, including hundreds of thousands of titles in various foreign languages. If the content not found or just blank you must refresh this page

Atomic Scale Modelling Of Electrochemical Systems

DOWNLOAD
Author : Marko M. Melander
language : en
Publisher: John Wiley & Sons
Release Date : 2021-09-09

Atomic Scale Modelling Of Electrochemical Systems written by Marko M. Melander and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-09-09 with Science categories.

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.

Atomic Scale Modelling Of Electrochemical Systems

DOWNLOAD
Author : Marko M. Melander
language : en
Publisher: John Wiley & Sons
Release Date : 2021-09-14

Atomic Scale Modelling Of Electrochemical Systems written by Marko M. Melander and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-09-14 with Science categories.

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

DOWNLOAD
Author : Jacek Lipkowski
language : en
Publisher: John Wiley & Sons
Release Date : 1998-04-13

Electrocatalysis written by Jacek Lipkowski and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 1998-04-13 with Science categories.

A comprehensive review of advances in one of today's most technologically important research fields. Spurred on by society's increasingly urgent demand for an inexpensive, environment-friendly alternative to the internal combustion engine, research into electrocatalytic fuel cells has yielded many exciting advances in the past few years. This rapid rate of progress, however, has created a daunting challenge for anyone attempting to track the important new trends in electrocatalysis by sorting through the huge and rapidly growing body of world literature in the field. Electrocatalysis was designed to save scientists hours of arduous legwork by providing an authoritative review of the most important recent advances in all technologically relevant aspects of electrocatalysis. Leading researchers from North America, Europe, and the Far East share what they know about an array of related topics, including: * Electrocatalysis of hydrogen and oxygen electrode reactions * Electrooxidation of small organic molecules * Design and synthesis of new electrocatalytic materials * The distribution and storage of hydrogen in metal hydrides * Hydrogenation of organic compounds as a means of hydrogen storage * Electron, ion, and atom transfer reactions * Influence of the double-layer structure on the rate of charge transfer * A unified theory of electron and ion transfer reactions at metal electrodes. Electrocatalysis is an indispensable working resource for electrochemists, chemical engineers, surface scientists, and materials scientists.

Annual Reports On Computational Chemistry

DOWNLOAD
Author :
language : en
Publisher: Elsevier
Release Date : 2022-11-05

Annual Reports On Computational Chemistry written by and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-11-05 with Science categories.

Annual Reports in Computational Chemistry, Volume 18 in this important serial, highlights new advances in the field, with this new volume presenting interesting chapters on a variety of timely topics, including Atomistic modelling of surface plasmon resonances, Recent Advances in Solvation Modelling Applications: Chemical Properties, Reaction Mechanisms and Catalysis, Entropy considerations in catalysis, High level computational chemistry methods, and Computational Organofluorine chemistry. - Provides the authority and expertise of leading contributors from an international board of authors - Presents the latest release in the Annual Report on Computational Chemistry series - Covers topics ranging from atomistic modeling of surface plasmon resonances to computational organofluorine chemistry

Reviews In Computational Chemistry

DOWNLOAD
Author : Abby L. Parrill
language : en
Publisher: John Wiley & Sons
Release Date : 2015-04-27

Reviews In Computational Chemistry written by Abby L. Parrill and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-04-27 with Science categories.

The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered around molecular modeling, such as computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics in Volume 28 include: Free-energy Calculations with Metadynamics Polarizable Force Fields for Biomolecular Modeling Modeling Protein Folding Pathways Assessing Structural Predictions of Protein-Protein Recognition Kinetic Monte Carlo Simulation of Electrochemical Systems Reactivity and Dynamics at Liquid Interfaces

Handbook Of Electrochemistry

DOWNLOAD
Author : Cynthia G. Zoski
language : en
Publisher: Elsevier
Release Date : 2007-02-07

Handbook Of Electrochemistry written by Cynthia G. Zoski and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-02-07 with Science categories.

Electrochemistry plays a key role in a broad range of research and applied areas including the exploration of new inorganic and organic compounds, biochemical and biological systems, corrosion, energy applications involving fuel cells and solar cells, and nanoscale investigations. The Handbook of Electrochemistry serves as a source of electrochemical information, providing details of experimental considerations, representative calculations, and illustrations of the possibilities available in electrochemical experimentation. The book is divided into five parts: Fundamentals, Laboratory Practical, Techniques, Applications, and Data. The first section covers the fundamentals of electrochemistry which are essential for everyone working in the field, presenting an overview of electrochemical conventions, terminology, fundamental equations, and electrochemical cells, experiments, literature, textbooks, and specialized books. Part 2 focuses on the different laboratory aspects of electrochemistry which is followed by a review of the various electrochemical techniques ranging from classical experiments to scanning electrochemical microscopy, electrogenerated chemiluminesence and spectroelectrochemistry. Applications of electrochemistry include electrode kinetic determinations, unique aspects of metal deposition, and electrochemistry in small places and at novel interfaces and these are detailed in Part 4. The remaining three chapters provide useful electrochemical data and information involving electrode potentials, diffusion coefficients, and methods used in measuring liquid junction potentials. * serves as a source of electrochemical information * includes useful electrochemical data and information involving electrode potentials, diffusion coefficients, and methods used in measuring liquid junction potentials * reviews electrochemical techniques (incl. scanning electrochemical microscopy, electrogenerated chemiluminesence and spectroelectrochemistry)

Simulation Of Electrochemical Processes

DOWNLOAD
Author : C. A. Brebbia
language : en
Publisher: Witpress
Release Date : 2005

Simulation Of Electrochemical Processes written by C. A. Brebbia and has been published by Witpress this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005 with Science categories.

The 23 studies represent most of the presentations at the conference, which was called to gather researchers who have made significant contributions over recent years in modelling electrochemical processes used by engineers to protect structures against corrosion, to apply coatings and paints, and as a manufacturing process. They cover cathodic protection systems, modelling methodologies, electro-deposition and electro-forming, modelling coatings, and modelling stress corrosion cracking and corrosion fatigue. Among the topics are experimental versus computational system analysis, the time-dependent simulation of electrochemical machining under non- ideal conditions, and stress-corrosion in cold drawn pre-stressing steels. There is no subject index. The US office of WIT Press is Computational Mechanics. Annotation : 2005 Book News, Inc., Portland, OR (booknews.com).

Modeling And Numerical Simulations I

DOWNLOAD
Author : Mordechay Schlesinger
language : en
Publisher: Springer Science & Business Media
Release Date : 2010-07-25

Modeling And Numerical Simulations I written by Mordechay Schlesinger and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-07-25 with Science categories.

This volume is meant as an introductory resource aimed at practitioners of electrochemistry research, technology and development mainly at the atomic, molecular or macromolecular levels. Emphasis is placed at length scales in the 1-100 nm range. The aim of the volume is to help provide understanding of electrochemical phenomena and materials at the nanoscale through modeling and numeric simulations. It is also designed to serve as a means to create and use structures.

New Frontiers In Nanochemistry Concepts Theories And Trends

DOWNLOAD
Author : Mihai V. Putz
language : en
Publisher: CRC Press
Release Date : 2020-05-10

New Frontiers In Nanochemistry Concepts Theories And Trends written by Mihai V. Putz and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-05-10 with Technology & Engineering categories.

New Frontiers in Nanochemistry: Concepts, Theories, and Trends, Volume 1: Structural Nanochemistry is the first volume of the new three-volume set that explains and explores the important concepts from various areas within the nanosciences. This first volume focuses on structural nanochemistry and encompasses the general fundamental aspects of nanochemistry while simultaneously incorporating crucial material from other fields, in particular mathematic and natural sciences, with specific attention to multidisciplinary chemistry. Under the broad expertise of the editor, the volume contains 50 concise yet comprehensive entries from world-renowned scholars, alphabetically organizing a multitude of essential basic and advanced concepts, ranging from algebraic chemistry to new energy technology, from the bondonic theory of chemistry to spintronics, and from fractal dimension and kinetics to quantum dots and tight binding—and much more. The entries contain definitions, short characterizations, uses and usefulness, limitations, references, and more.

Chemical Bonding At Surfaces And Interfaces

DOWNLOAD
Author : Anders Nilsson
language : en
Publisher: Elsevier
Release Date : 2011-08-11

Chemical Bonding At Surfaces And Interfaces written by Anders Nilsson and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-08-11 with Science categories.

Molecular surface science has made enormous progress in the past 30 years. The development can be characterized by a revolution in fundamental knowledge obtained from simple model systems and by an explosion in the number of experimental techniques. The last 10 years has seen an equally rapid development of quantum mechanical modeling of surface processes using Density Functional Theory (DFT). Chemical Bonding at Surfaces and Interfaces focuses on phenomena and concepts rather than on experimental or theoretical techniques. The aim is to provide the common basis for describing the interaction of atoms and molecules with surfaces and this to be used very broadly in science and technology. The book begins with an overview of structural information on surface adsorbates and discusses the structure of a number of important chemisorption systems. Chapter 2 describes in detail the chemical bond between atoms or molecules and a metal surface in the observed surface structures. A detailed description of experimental information on the dynamics of bond-formation and bond-breaking at surfaces make up Chapter 3. Followed by an in-depth analysis of aspects of heterogeneous catalysis based on the d-band model. In Chapter 5 adsorption and chemistry on the enormously important Si and Ge semiconductor surfaces are covered. In the remaining two Chapters the book moves on from solid-gas interfaces and looks at solid-liquid interface processes. In the final chapter an overview is given of the environmentally important chemical processes occurring on mineral and oxide surfaces in contact with water and electrolytes. - Gives examples of how modern theoretical DFT techniques can be used to design heterogeneous catalysts - This book suits the rapid introduction of methods and concepts from surface science into a broad range of scientific disciplines where the interaction between a solid and the surrounding gas or liquid phase is an essential component - Shows how insight into chemical bonding at surfaces can be applied to a range of scientific problems in heterogeneous catalysis, electrochemistry, environmental science and semiconductor processing - Provides both the fundamental perspective and an overview of chemical bonding in terms of structure, electronic structure and dynamics of bond rearrangements at surfaces