Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code.

2.6.2 Electrodes for Electrochemistry

The Radiation Chemistry of Water tackles radiation-induced changes in water and explains the behavior of irradiated water, with some changes in aqueous solutions. This book deals primarily with short-lived species like the hydroxyl radical, hydrated electron, and hydrogen atom, which cause the chemical changes in irradiated water and aqueous solutions. These species and their origin, properties, and dependence of their yields on various factors are discussed in several chapters. Other topics also covered are the diffusion-kinetic model of water radiolysis and some general cases, radiation sources, and dosimetry. This book is most useful to students in the fields of radiation chemistry, physical chemistry, radiobiology, and nuclear technology.

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.

This book describes the physical and chemical effects of radiation interaction with matter. Beginning with the physical basis for the absorption of charged particle radiations, Fundamentals of Radiation Chemistry provides a systematic account of the formation of products, including the nature and properties of intermediate species. Developed from first principles, the coverage of fundamentals and applications will appeal to an interdisciplinary audience of radiation physicists and radiation biologists. Only an undergraduate background in chemistry and physics is assumed as a prerequisite for the understanding of applications in research and industry. - Provides a working knowledge of radiation effects for students and non-experts - Stresses the role of the electron both as a radiation and as a reactant species - Contains clear diagrams of track models - Includes a chapter on applications - Written by an expert with more than thirty years of experience in a premiere research laboratory - Culled from the author's painstaking research of journals and other publications over several decades

A unified overview of the dynamical properties of water and its unique and diverse role in biological and chemical processes.