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Ab Initio Molecular Dynamics Simulations Of Surfaces And Interfaces
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Book Synopsis Ab Initio Molecular Dynamics by : Dominik Marx
Download or read book Ab Initio Molecular Dynamics written by Dominik Marx and published by Cambridge University Press. This book was released on 2010-01-29 with total page 578 pages. Available in PDF, EPUB and Kindle. Book excerpt: Focusing on a breakthrough combination methodology, this handbook and ready reference is the first book to collect and present all facets of the important Car-Parrinello approach. Clearly divided into three sections, the text covers basic and advanced techniques, before finishing with applications. A must-have for all computational researchers and producers of pharmaceuticals and other complex molecules.
Book Synopsis Surface and Interface Science, Volumes 7 and 8 by : Klaus Wandelt
Download or read book Surface and Interface Science, Volumes 7 and 8 written by Klaus Wandelt and published by John Wiley & Sons. This book was released on 2020-03-30 with total page 1002 pages. Available in PDF, EPUB and Kindle. Book excerpt: Dieses einzigartige Handbuch in zehn Bänden behandelt alle grundlegenden Aspekte der Oberflächen- und Grenzflächenwissenschaften, bietet für Wissenschaftler der Fachrichtung einen umfassenden Überblick über das Forschungsgebiet und eignet sich als Einführung für alle, die neu in dem Fachgebiet sind.
Book Synopsis Atomic-Scale Modelling of Electrochemical Systems by : Marko M. Melander
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.
Book Synopsis Molecular Dynamics by : Perla Balbuena
Download or read book Molecular Dynamics written by Perla Balbuena and published by Elsevier. This book was released on 1999-04-22 with total page 971 pages. Available in PDF, EPUB and Kindle. Book excerpt: The latest developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science and engineering. Molecular simulations include a broad range of methodologies such as Monte Carlo, Brownian dynamics, lattice dynamics, and molecular dynamics (MD).Features of this book:• Presents advances in methodologies, introduces quantum methods and lists new techniques for classical MD• Deals with complex systems: biomolecules, aqueous solutions, ice and clathrates, liquid crystals, polymers• Provides chemical reactions, interfaces, catalysis, surface phenomena and solidsAlthough the book is not formally divided into methods and applications, the chapters are arranged starting with those that discuss new algorithms, methods and techniques, followed by several important applications.
Book Synopsis Ab Initio Molecular Dynamics by : Dominik Marx
Download or read book Ab Initio Molecular Dynamics written by Dominik Marx and published by Cambridge University Press. This book was released on 2009-04-30 with total page 503 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Adhesives written by Anna Rudawska and published by BoD – Books on Demand. This book was released on 2016-11-23 with total page 400 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents some information regarding adhesives which have applications in industry, medicine and dentistry. The book is divided into two parts: "Adhesives Applications in Medicine and Dentistry" and "Properties of Adhesive." The aim of such a presentation is to present the usage in very different aspects of application of the adhesives and present specific properties of adhesives. Adhesives' advantageous properties and relatively uncomplicated processing methods contribute to their increasing application and their growing popularity in the industry, medicine and other branches. Some adhesives represent properties superior to those of most adhesive materials, due to their excellent adhesion and chemical resistance. A wide variety of adhesives' considerable flexibility in modification of properties of adhesives allows adjusting the composition to particular applications.
Book Synopsis Surface and Interface Chemistry of Clay Minerals by : Robert Schoonheydt
Download or read book Surface and Interface Chemistry of Clay Minerals written by Robert Schoonheydt and published by Elsevier. This book was released on 2018-11-05 with total page 428 pages. Available in PDF, EPUB and Kindle. Book excerpt: Surface and Interface Chemistry of Clay Minerals, Volume 9, delivers a fundamental understanding of the surface and interface chemistry of clay minerals, thus serving as a valuable resource for researchers active in the fields of materials chemistry and sustainable chemistry. Clay minerals, with surfaces ranging from hydrophilic, to hydrophobic, are widely studied and used as adsorbents. Adsorption can occur at the edges and surfaces of clay mineral layers and particles, and in the interlayer region. This diversity in properties and the possibility to tune the surface properties of clay minerals to match the properties of adsorbed molecules is the basis for study. This book requires a fundamental understanding of the surface and interface chemistry of clay minerals, and of the interaction between adsorbate and adsorbent. It is an essential resource for clay scientists, geologists, chemists, physicists, material scientists, researchers, and students. - Presents scientists and engineers with a resource they can rely on for their own research and work involving clay minerals - Includes an in-depth look at ion exchange, adsorption of inorganic and organic molecules, including polymers and proteins, and catalysis occurring at the surfaces of clay minerals - Includes materials chemistry of clay minerals with chiral clay minerals, optical materials and functional films
Book Synopsis Surface and Interface Science, Volumes 5 and 6 by : Klaus Wandelt
Download or read book Surface and Interface Science, Volumes 5 and 6 written by Klaus Wandelt and published by John Wiley & Sons. This book was released on 2016-03-14 with total page 1532 pages. Available in PDF, EPUB and Kindle. Book excerpt: In eight volumes, Surface and Interface Science covers all fundamental aspects and offers a comprehensive overview of this research area for scientists working in the field, as well as an introduction for newcomers. Volume 5: Solid-Gas Interfaces I Topics covered: Basics of Adsorption and Desorption Surface Microcalorimetry Adsorption of Rare Gases Adsorption of Alkali and Other Electro-Positive Metals Halogen adsorption on metals Adsorption of Hydrogen Adsorption of Water Adsorption of (Small) Molecules on Metal Surfaces Surface Science Approach to Catalysis Adsorption, Bonding and Reactivity of Unsaturated and Multifunctional Molecules Volume 6: Solid-Gas Interfaces II Topics covered: Adsorption of Large Organic Molecules Chirality of Adsorbates Adsorption on Semiconductor Surfaces Adsorption on Oxide Surfaces Oscillatory Surface Reactions Statistical Surface Thermodynamics Theory of the Dynamics at Surfaces Atomic and Molecular Manipulation
Book Synopsis Atomistic Simulation of Materials by : David J. Srolovitz
Download or read book Atomistic Simulation of Materials written by David J. Srolovitz and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 454 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book contains proceedings of an international symposium on Atomistic th Simulation of Materials: Beyond Pair Potentials which was held in Chicago from the 25 th to 30 of September 1988, in conjunction with the ASM World Materials Congress. This symposium was financially supported by the Energy Conversion and Utilization Technology Program of the U. S Department of Energy and by the Air Force Office of Scientific Research. A total of fifty four talks were presented of which twenty one were invited. Atomistic simulations are now common in materials research. Such simulations are currently used to determine the structural and thermodynamic properties of crystalline solids, glasses and liquids. They are of particular importance in studies of crystal defects, interfaces and surfaces since their structures and behavior playa dominant role in most materials properties. The utility of atomistic simulations lies in their ability to provide information on those length scales where continuum theory breaks down and instead complex many body problems have to be solved to understand atomic level structures and processes.
Book Synopsis Computational Statistical Mechanics by : W.G. Hoover
Download or read book Computational Statistical Mechanics written by W.G. Hoover and published by Elsevier. This book was released on 2012-12-02 with total page 330 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Statistical Mechanics describes the use of fast computers to simulate the equilibrium and nonequilibrium properties of gases, liquids, and solids at, and away from equilibrium. The underlying theory is developed from basic principles and illustrated by applying it to the simplest possible examples. Thermodynamics, based on the ideal gas thermometer, is related to Gibb's statistical mechanics through the use of Nosé-Hoover heat reservoirs. These reservoirs use integral feedback to control temperature. The same approach is carried through to the simulation and analysis of nonequilibrium mass, momentum, and energy flows. Such a unified approach makes possible consistent mechanical definitions of temperature, stress, and heat flux which lead to a microscopic demonstration of the Second Law of Thermodynamics directly from mechanics. The intimate connection linking Lyapunov-unstable microscopic motions to macroscopic dissipative flows through multifractal phase-space structures is illustrated with many examples from the recent literature. The book is well-suited for undergraduate courses in advanced thermodynamics, statistical mechanic and transport theory, and graduate courses in physics and chemistry.
Book Synopsis Physics of Surfaces and Interfaces by : Harald Ibach
Download or read book Physics of Surfaces and Interfaces written by Harald Ibach and published by Springer Science & Business Media. This book was released on 2006-11-18 with total page 653 pages. Available in PDF, EPUB and Kindle. Book excerpt: This graduate-level textbook covers the major developments in surface sciences of recent decades, from experimental tricks and basic techniques to the latest experimental methods and theoretical understanding. It is unique in its attempt to treat the physics of surfaces, thin films and interfaces, surface chemistry, thermodynamics, statistical physics and the physics of the solid/electrolyte interface in an integral manner, rather than in separate compartments. It is designed as a handbook for the researcher as well as a study-text for graduate students. Written explanations are supported by 350 graphs and illustrations.
Book Synopsis Scientific and Technical Aerospace Reports by :
Download or read book Scientific and Technical Aerospace Reports written by and published by . This book was released on 1991 with total page 1460 pages. Available in PDF, EPUB and Kindle. Book excerpt: Lists citations with abstracts for aerospace related reports obtained from world wide sources and announces documents that have recently been entered into the NASA Scientific and Technical Information Database.
Book Synopsis Springer Handbook of Surface Science by : Mario Rocca
Download or read book Springer Handbook of Surface Science written by Mario Rocca and published by Springer Nature. This book was released on 2021-01-14 with total page 1273 pages. Available in PDF, EPUB and Kindle. Book excerpt: This handbook delivers an up-to-date, comprehensive and authoritative coverage of the broad field of surface science, encompassing a range of important materials such metals, semiconductors, insulators, ultrathin films and supported nanoobjects. Over 100 experts from all branches of experiment and theory review in 39 chapters all major aspects of solid-state surfaces, from basic principles to applications, including the latest, ground-breaking research results. Beginning with the fundamental background of kinetics and thermodynamics at surfaces, the handbook leads the reader through the basics of crystallographic structures and electronic properties, to the advanced topics at the forefront of current research. These include but are not limited to novel applications in nanoelectronics, nanomechanical devices, plasmonics, carbon films, catalysis, and biology. The handbook is an ideal reference guide and instructional aid for a wide range of physicists, chemists, materials scientists and engineers active throughout academic and industrial research.
Book Synopsis Surface and Interface Science, Volume 7 by : Klaus Wandelt
Download or read book Surface and Interface Science, Volume 7 written by Klaus Wandelt and published by Wiley-VCH. This book was released on 2020-01-10 with total page 500 pages. Available in PDF, EPUB and Kindle. Book excerpt: Covering interface science from a novel surface science perspective, this seven-volume handbook offers a comprehensive overview of both these and numerous other topics. The initial chapters treat basic fundamentals on such topics as vacuum technology, while general chapters -- where appropriate -- describe theoretical methods and provide models to help explain the respective phenomena, such as band structure calculations, chemisorption and segregation. Additionally, short references to more specialized methodology accompany the descriptions of the most important techniques. Ideal as a reference for scientists in the field, as well as an introduction to current methods for newcomers.
Book Synopsis Defects in SiO2 and Related Dielectrics: Science and Technology by : Gianfranco Pacchioni
Download or read book Defects in SiO2 and Related Dielectrics: Science and Technology written by Gianfranco Pacchioni and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 619 pages. Available in PDF, EPUB and Kindle. Book excerpt: Silicon dioxide plays a central role in most contemporary electronic and photonic technologies, from fiber optics for communications and medical applications to metal-oxide-semiconductor devices. Many of these applications directly involve point defects, which can either be introduced during the manufacturing process or by exposure to ionizing radiation. They can also be deliberately created to exploit new technologies. This book provides a general description of the influence that point defects have on the global properties of the bulk material and their spectroscopic characterization through ESR and optical spectroscopy.
Book Synopsis Tribochemistry by : Gerqard Heinicke
Download or read book Tribochemistry written by Gerqard Heinicke and published by Oxford University Press, USA. This book was released on 1988-05-12 with total page 496 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume provides a comprehensive introduction to the scientific and technical aspects of tribochemistry, a field concerned with the chemical reactions initiated by mechanical energy. The relevant theoretical background, recent innovations and results, and the possibilities of expanding industrial applications are covered.
Book Synopsis Emerging Photovoltaic Technologies by : Carlito S. Ponseca
Download or read book Emerging Photovoltaic Technologies written by Carlito S. Ponseca and published by CRC Press. This book was released on 2019-12-19 with total page 249 pages. Available in PDF, EPUB and Kindle. Book excerpt: The need to address the energy problem and formulate a lasting solution to tame climate change has never been so urgent. The rise of various renewable energy sources, such as solar cell technologies, has given humanity a glimpse of hope that can delay the catastrophic effects of these problems after decades of neglect. This review volume provides in-depth discussion of the fundamental photophysical processes as well as the state-of-the-art device engineering of various emerging photovoltaic technologies, including organic (fullerene, non-fullerene, and ternary), dye-sensitized (ruthenium, iron, and quantum dot), and hybrid metal-halide perovskite solar cells. The book is essential reading for graduate and postgraduate students involved in the photophysics and materials science of solar cell technologies.
