Download or read book Ab Initio Molecular Dynamics Studies of Liquid Metal Surfaces written by Brent Graham Walker and published by . This book was released on 2004 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
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 Metallic Systems written by Thomas C. Allison and published by CRC Press. This book was released on 2011-05-09 with total page 432 pages. Available in PDF, EPUB and Kindle. Book excerpt: Metallic systems are ubiquitous in daily life. They play key roles, for example, in the chemistry of many biomolecules, ionic solutions, nanoparticles, and catalytic processes. They may be in solid, liquid, or gaseous form. The interactions of other molecules with metal surfaces are of considerable importance. Each of these topics is addressed in M
Download or read book Ab Initio Molecular Dynamics Calculations on Reactions of Molecules with Metal Surfaces written by and published by . This book was released on 2015 with total page 235 pages. Available in PDF, EPUB and Kindle. Book excerpt:
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.
Download or read book Liquid Metals written by David Kirillovich Belashchenko and published by Nova Science Publishers Incorporated. This book was released on 2018-05-18 with total page 556 pages. Available in PDF, EPUB and Kindle. Book excerpt: Basic problems concerning the computer simulation of liquid metals in usual and extreme conditions with the use of interparticle potentials, mainly multi-particle potentials of the embedded atom model are considered in the book. The general questions of a structure of simple liquids, and the methods of simulation of non-crystalline systems (liquid and amorphous) - a method of molecular dynamics, Monte Carlo, quantum-mechanical modeling, etc. - are considered in the first five chapters. The types of interparticle potentials applied, the analysis of atomistic models, topological characteristics of liquids, and the results of modeling one-component and binary systems with the use of the simplest interparticle potentials are considered.In the second part of the book, a specification of interparticle interaction is given for 17 metals of the various groups of the periodic system with the use of the embedded atom model. Parameters of potentials under ambient pressure are found using the experimental data about properties of metal on the binodal, and for strongly compressed states via the metal properties found in Hugoniot adiabatic processes. The role of electronic terms in energy is considered in detail. Tables of the potentials are given in the Appendix. Then, thermodynamic, structural and diffusion properties of these metals in wide intervals of the pressure and temperatures are calculated (usually to hundreds of GPa and tens of thousands of Kelvin). The results of the calculations are tabulated.In the final chapters of the book, specific problems with respect to liquid metals are considered. Here, the problems of the structure and conditions in the center of the Earth, Moon and Jupiter satellites, calculations of shock adiabats, and the isotopic effect of diffusion are covered. The assessments of structure and temperature in the inner and outer cores of the Earth are given. Calculations of a series of shock adiabats for the initially porous or liquid metal samples are carried out, and questions of accuracy concerning the available experimental data are analyzed. Also, some non-classical mechanisms of liquid solidification, in particular, the cluster mechanism of solidification during strong overcooling, are discussed.The general problems of the thermodynamic description of nanoclusters are considered. The ambiguity of the use of the radius, volume, surface area and surface tension concepts for nanoclusters is shown, and a more reasonable approach is suggested. The series of nanoclusters of various sizes are constructed for several metals, and the dependence of their properties on the cluster size, including a melting temperature, are investigated. The possibility to compare the applicability of the Second Law of Thermodynamics in its usual form to the melting/solidification of nanoclusters is discussed. (Nova)
Download or read book Liquid Metals written by David K. Belashchenko and published by . This book was released on 2018 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Basic problems concerning the computer simulation of liquid metals in usual and extreme conditions with the use of interparticle potentials, mainly multi-particle potentials of the embedded atom model are considered in the book. The general questions of a structure of simple liquids, and the methods of simulation of non-crystalline systems (liquid and amorphous) a method of molecular dynamics, Monte Carlo, quantum-mechanical modeling, etc. are considered in the first five chapters. The types of interparticle potentials applied, the analysis of atomistic models, topological characteristics of liquids, and the results of modeling one-component and binary systems with the use of the simplest interparticle potentials are considered. In the second part of the book, a specification of interparticle interaction is given for 17 metals of the various groups of the periodic system with the use of the embedded atom model. Parameters of potentials under ambient pressure are found using the experimental data about properties of metal on the binodal, and for strongly compressed states via the metal properties found in Hugoniot adiabatic processes. The role of electronic terms in energy is considered in detail. Tables of the potentials are given in the Appendix. Then, thermodynamic, structural and diffusion properties of these metals in wide intervals of the pressure and temperatures are calculated (usually to hundreds of GPa and tens of thousands of Kelvin). The results of the calculations are tabulated. In the final chapters of the book, specific problems with respect to liquid metals are considered. Here, the problems of the structure and conditions in the center of the Earth, Moon and Jupiter satellites, calculations of shock adiabats, and the isotopic effect of diffusion are covered. The assessments of structure and temperature in the inner and outer cores of the Earth are given. Calculations of a series of shock adiabats for the initially porous or liquid metal samples are carried out, and questions of accuracy concerning the available experimental data are analyzed. Also, some non-classical mechanisms of liquid solidification, in particular, the cluster mechanism of solidification during strong overcooling, are discussed. The general problems of the thermodynamic description of nanoclusters are considered. The ambiguity of the use of the radius, volume, surface area and surface tension concepts for nanoclusters is shown, and a more reasonable approach is suggested. The series of nanoclusters of various sizes are constructed for several metals, and the dependence of their properties on the cluster size, including a melting temperature, are investigated. The possibility to compare the applicability of the Second Law of Thermodynamics in its usual form to the melting/solidification of nanoclusters is discussed.
Download or read book Molecular Dynamics and Simulations Studies of Metal Surfaces written by Akie M. Raphuthi and published by . This book was released on 1994 with total page 146 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Liquid Surfaces and Interfaces written by Peter S. Pershan and published by Cambridge University Press. This book was released on 2012-08-02 with total page 335 pages. Available in PDF, EPUB and Kindle. Book excerpt: A practical guide for graduate students and researchers on all aspects of x-ray scattering experiments on liquid surfaces and interfaces.
Download or read book Dynamics of the Liquid State written by Umberto Balucani and published by Clarendon Press. This book was released on 1995-01-05 with total page 357 pages. Available in PDF, EPUB and Kindle. Book excerpt: The purpose fo this book is to present a comprehensive account of the physical concepts and theoretical approaches developed for the study of the dynamical properties of liquids (or more generally, of high-density fluids) at a microscopic level. After a discussion of the basic dynamical phenomena to be interupted, as well as of the various experimental probes, the book gradually exposes the reader to the sophisticated theoretical techniques needed for a satisfactory account of both single particle and coleective motions. The complications are faced in a stepwise fashion, with special attention to the physical content of the results. As a result of the progress achieved in the last decade, in the end a satisfactory understanding of most of the phenomena characterizing this fascinating field emerges.
Download or read book High Pressure Studies of Crystalline Materials written by Daniel Errandonea and published by MDPI. This book was released on 2018-08-10 with total page 331 pages. Available in PDF, EPUB and Kindle. Book excerpt: High-Pressure Studies of Crystalline Materials.
Download or read book On Solar Hydrogen and Nanotechnology written by Lionel Vayssieres and published by John Wiley & Sons. This book was released on 2010-01-26 with total page 706 pages. Available in PDF, EPUB and Kindle. Book excerpt: More energy from the sun strikes Earth in an hour than is consumed by humans in an entire year. Efficiently harnessing solar power for sustainable generation of hydrogen requires low-cost, purpose-built, functional materials combined with inexpensive large-scale manufacturing methods. These issues are comprehensively addressed in On Solar Hydrogen & Nanotechnology – an authoritative, interdisciplinary source of fundamental and applied knowledge in all areas related to solar hydrogen. Written by leading experts, the book emphasizes state-of-the-art materials and characterization techniques as well as the impact of nanotechnology on this cutting edge field. Addresses the current status and prospects of solar hydrogen, including major achievements, performance benchmarks, technological limitations, and crucial remaining challenges Covers the latest advances in fundamental understanding and development in photocatalytic reactions, semiconductor nanostructures and heterostructures, quantum confinement effects, device fabrication, modeling, simulation, and characterization techniques as they pertain to solar generation of hydrogen Assesses and establishes the present and future role of solar hydrogen in the hydrogen economy Contains numerous graphics to illustrate concepts, techniques, and research results On Solar Hydrogen & Nanotechnology is an essential reference for materials scientists, physical and inorganic chemists, electrochemists, physicists, and engineers carrying out research on solar energy, photocatalysis, or semiconducting nanomaterials, both in academia and industry. It is also an invaluable resource for graduate students and postdoctoral researchers as well as business professionals and consultants with an interest in renewable energy.
Download or read book Ab Initio Molecular Dynamics Simulations of Molecular Scattering from Metal 111 Surfaces written by Jan Altschäffel and published by . This book was released on 2021 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: In this thesis, I report on ab initio molecular dynamics (AIMD) simulations of scattering experiments of CO and NO from Au(111) and Ag(111) surfaces and provide minimum energy pathway (MEP) calculations of the dissociation reactions of hydrogen halides and NO on different metal(111) surfaces. Furthermore, I did calculations of the transition dipole moment to investigate the electronic interaction of CO on different surfaces and calculated the electronic ground state energy for CO at different surfaces and NO/Au(111). Finally, I computed the phonon spectra of (Ag-covered) Au(111) and Ag(111)...
Download or read book Modern Aspects of Electrochemistry written by Costas G. Vayenas and published by Springer Science & Business Media. This book was released on 2005-12-28 with total page 321 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume of Modern Aspects contains a remarkable spread of topics covered in an authoritative manner by some internationally renowned specialists. In a seminal chapter Drs. Babu, Oldfield and Wieckowski demonstrate eloquently the strength of electrochemical nuclear magnetic resonance (EC-NMR) to study in situ both sides of the electrochemical interface via the simultaneous use of and This powerful non-invasive technique brings new insights to both fundamental and practical key aspects of electrocatalysis, including the design of better anodes for PEM fuel cells. The recent impressive advances in the use of rigorous ab initio quantum chemical calculations in electrochemistry are described in a remarkable chapter by Marc Koper, one of the leading protagonists in this fascinating area. This lucid chapter is addressed to all electrochemists, including those with very little prior exposure to quantum chemistry, and demonstrates the usefulness of ab initio calculations, including density functional theory (DFT) methods, to understand several key aspects of fuel cell electrocatalysis at the molecular level. The most important macroscopic and statistical thermodynamic models developed to describe adsorption phenomena on electrodes are presented critically in a concise and authoritative chapter by Panos Nikitas. The reader is guided through the seminal contributions of Frumkin, Butler, Bockris, Guidelli and others, to the current state of the art adsorption isotherms, which are both rigorous, and in good agreement with experiment.
Download or read book High Performance Computing in Science and Engineering 13 written by Wolfgang E. Nagel and published by Springer Science & Business Media. This book was released on 2013-12-12 with total page 689 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents the state-of-the-art in simulation on supercomputers. Leading researchers present results achieved on systems of the High Performance Computing Center Stuttgart (HLRS) for the year 2013. The reports cover all fields of computational science and engineering ranging from CFD via computational physics and chemistry to computer science with a special emphasis on industrially relevant applications. Presenting results of one of Europe’s leading systems this volume covers a wide variety of applications that deliver a high level of sustained performance. The book covers the main methods in high performance computing. Its outstanding results in achieving highest performance for production codes are of particular interest for both the scientist and the engineer. The book comes with a wealth of coloured illustrations and tables of results.
Download or read book Carbon Nanotube Science written by Peter J. F. Harris and published by Cambridge University Press. This book was released on 2009-03-19 with total page 315 pages. Available in PDF, EPUB and Kindle. Book excerpt: Carbon nanotubes represent one of the most exciting research areas in modern science. These molecular-scale carbon tubes are the stiffest and strongest fibres known, with remarkable electronic properties, and potential applications in a wide range of fields. Carbon Nanotube Science is a concise, accessible book, presenting the basic knowledge that graduates and researchers need to know. Based on the successful Carbon Nanotubes and Related Structures, this book focuses solely on carbon nanotubes, covering the major advances made in recent years in this rapidly developing field. Chapters focus on electronic properties, chemical and bimolecular functionalisation, nanotube composites and nanotube-based probes and sensors. The book begins with a comprehensive discussion of synthesis, purification and processing methods. With its comprehensive coverage of this active research field, this book will appeal to researchers in a broad range of disciplines, including nanotechnology, engineering, materials science and physics.
Download or read book The Role of Non Stoichiometry in the Functional Properties of Oxide Materials written by Maria Veronica Ganduglia-Pirovano and published by Frontiers Media SA. This book was released on 2019-12-09 with total page 160 pages. Available in PDF, EPUB and Kindle. Book excerpt:
