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Molecular Dynamics Amorphous Materials
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Book Synopsis Molecular Dynamics Simulation by : Kun Zhou
Download or read book Molecular Dynamics Simulation written by Kun Zhou and published by Academic Press. This book was released on 2022-02-10 with total page 375 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Dynamic Simulation: Fundamentals and Applications explains the basic principles of MD simulation and explores its recent developments and roles in advanced modeling approaches. The implementation of MD simulation and its application to various aspects of materials science and engineering including mechanical, thermal, mass transportation, and physical/chemical reaction problems are illustrated. Innovative modeling techniques that apply MD to explore the mechanics of typical nanomaterials and nanostructures and to characterize crystalline, amorphous, and liquid systems are also presented. The rich research experience of the authors in MD simulation will ensure that the readers are provided with both an in-depth understanding of MD simulation and clear technical guidance. - Provides a comprehensive overview of the underlying theories of molecular dynamics (MD) simulation - Presents application-based examples pertaining to a broad range of mechanical, thermal, and mass transport problems - Explores innovative modeling techniques for simulating typical nanomaterials and nanostructures and for characterizing crystalline, amorphous, and liquid systems
Book Synopsis Design of Organic Solids by : Edwin Weber
Download or read book Design of Organic Solids written by Edwin Weber and published by Springer. This book was released on 2003-09-05 with total page 230 pages. Available in PDF, EPUB and Kindle. Book excerpt: Considering the high level of our knowledge concerning covalent bond formation in the organic chemistry of molecules, our understanding of the principles involved in organic solid design is almost in its infancy. While chemists today are able to synthesize organic molecules of very high complexity using sophisticated methods of preparation, they lack general approaches enabling them to reliably predict organic crystalline or solid structures from molecular descriptors - no matter how simple they are. On the other hand, nearly all the organic matter surrounding us is not in the single-molecule state but aggregated and condensed to form liquid or solid molecular assemblages and structural arrays giving rise to the appearances and properties of organic compounds we usually observe. Obviously, the electrical, optical or magnetic properties of solid organic materials that are important requirements for future technologies and high-tech applications, as well as the stability and solubility behavior of a medicament depend on the structure of the molecule and the intramolecular forces, but even more decisively on the intermolecular forces, i. e. the packing structure of the molecules to which a general approach is lacking. This situation concerned ]. Maddox some years ago to such a degree that he described it as "one of the continuing scandals in the physical sciences" [see (1998) Nature 335:201; see also Ball, P. (1996) Nature 381:648]. The problem of predicting organic solid and crystal structures is very dif- cult.
Book Synopsis Molecular Dynamics for Materials Modeling by : Snehanshu Pal
Download or read book Molecular Dynamics for Materials Modeling written by Snehanshu Pal and published by CRC Press. This book was released on 2024-03-27 with total page 168 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book focuses on the correlation of mechanical behavior with structural evaluation and the underlying mechanisms through molecular dynamics (MD) techniques using the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) platform. It provides representative examples of deformation behavior studies carried out using MD simulations through the LAMMPS platform, which provide contributory research findings toward the field of material technology. It also gives a general idea about the architecture of the coding used in LAMMPS and basic information about the syntax. Features: Provides a fundamental understanding of molecular dynamics simulation through LAMMPS Includes training on how to write LAMMPS input file scripts Discusses basics of molecular dynamics and fundamentals of nanoscale deformation behavior Explores molecular statics and Monte Carlo simulation technique Reviews key syntax implemented during simulation runs in LAMMPS, along with their functions This book is focused on researchers and graduate students in materials science, metallurgy, and mechanical engineering.
Book Synopsis Properties and Applications of Amorphous Materials by : M.F. Thorpe
Download or read book Properties and Applications of Amorphous Materials written by M.F. Thorpe and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 451 pages. Available in PDF, EPUB and Kindle. Book excerpt: The aim of this NATO ASI has been to present an up-to-date overview of current areas of interest in amorphous materials, with particular emphasis on electronic properties and device applications. In order to limit the material to a manageable amount, the meeting was concerned almost exclusively with semiconducting materials. This volume should be regarded as a follow-on to the NATO ASI held in Sozopol, Bulgaria in 1996 and published as "Amorphous Insulators and Semiconductors" edited by M.F. Thorpe and M.1. Mitkova (Kluwer Academic Publishers, NATO ASI series, 3 High Technology - Vol. 23). The lectures and seminars fill the gap between graduate courses and research seminars. The lecturers and seminar speakers were chosen as experts in their respective areas, and the lectures and seminars that were given are presented in this volume. During the first week of the meeting, an emphasis was placed on introductory lectures while the second week focused more on research seminars. There were two very good poster sessions that generated a lot of discussion, but these are not reproduced in this volume as the editors wanted to have only larger contributions to make the proceedings more coherent.
Book Synopsis Molecular Dynamics of Glass-Forming Systems by : George Floudas
Download or read book Molecular Dynamics of Glass-Forming Systems written by George Floudas and published by Springer Science & Business Media. This book was released on 2010-11-25 with total page 183 pages. Available in PDF, EPUB and Kindle. Book excerpt: Pressure is one of the essential thermodynamic variables that, due to some former experimental difficulties, was long known as the “forgotten variable.” But this has changed over the last decade. This book includes the most essential first experiments from the 1960's and reviews the progress made in understanding glass formation with the application of pressure in the last ten years. The systems include amorphous polymers and glass-forming liquids, polypeptides and polymer blends. The thermodynamics of these systems, the relation of the structural relaxation to the chemical specificity, and their present and future potential applications are discussed in detail. The book provides (a) an overview of systems exhibiting glassy behavior in relation to their molecular structure and provides readers with the current state of knowledge on the liquid-to-glass transformation, (b) emphasizes the relation between thermodynamic state and dynamic response and (c) shows that the information on the pressure effects on dynamics can be employed in the design of materials for particular applications. It is meant to serve as an advanced introductory book for scientists and graduate students working or planning to work with dynamics. Several scientific papers dealing with the effects of pressure on dynamics have appeared in leading journals in the fields of physics in the last ten years. The book provides researchers and students new to the field with an overview of the knowledge that has been gained in a coherent and comprehensive way.
Book Synopsis Fundamentals of Amorphous Solids by : Zbigniew H. Stachurski
Download or read book Fundamentals of Amorphous Solids written by Zbigniew H. Stachurski and published by John Wiley & Sons. This book was released on 2015-03-09 with total page 274 pages. Available in PDF, EPUB and Kindle. Book excerpt: Long awaited, this textbook fills the gap for convincing concepts to describe amorphous solids. Adopting a unique approach, the author develops a framework that lays the foundations for a theory of amorphousness. He unravels the scientific mysteries surrounding the topic, replacing rather vague notions of amorphous materials as disordered crystalline solids with the well-founded concept of ideal amorphous solids. A classification of amorphous materials into inorganic glasses, organic glasses, glassy metallic alloys, and thin films sets the scene for the development of the model of ideal amorphous solids, based on topology- and statistics-governed rules of three-dimensional sphere packing, which leads to structures with no short, mid or long-range order. This general model is then concretized to the description of specific compounds in the four fundamental classes of amorphous solids, as well as amorphous polyethylene and poly(methyl)methacrylate, emphasizing its versatility and descriptive power. Finally, he includes example applications to indicate the abundance of amorphous materials in modern-day technology, thus illustrating the importance of a better understanding of their structure and properties. Equally ideal as supplementary reading in courses on crystallography, mineralogy, solid state physics, and materials science where amorphous materials have played only a minor role until now.
Book Synopsis Industrial Applications of Molecular Simulations by : Marc Meunier
Download or read book Industrial Applications of Molecular Simulations written by Marc Meunier and published by CRC Press. This book was released on 2016-04-19 with total page 413 pages. Available in PDF, EPUB and Kindle. Book excerpt: The field of quantum and molecular simulations has experienced strong growth since the time of the early software packages. A recent study, showed a large increase in the number of people publishing papers based on ab initio methods from about 3,000 in 1991 to roughly 20,000 in 2009, with particularly strong growth in East Asia. Looking to the futu
Book Synopsis Handbook of Oligo- and Polythiophenes by : Denis Fichou
Download or read book Handbook of Oligo- and Polythiophenes written by Denis Fichou and published by John Wiley & Sons. This book was released on 2008-11-21 with total page 558 pages. Available in PDF, EPUB and Kindle. Book excerpt: This first concise handbook on this important new class of organic conducting materials gives a broad survey over this emerging field of research. The physical background is covered as well as the synthesis, electronic and nonlinear optical properties and applications of these advanced materials. This information will be of high value for graduate students, researchers and practitioners working in the interdisciplinary field of materials science, polymer and organic chemistry and applied physics.
Book Synopsis Applied Nanoindentation in Advanced Materials by : Atul Tiwari
Download or read book Applied Nanoindentation in Advanced Materials written by Atul Tiwari and published by John Wiley & Sons. This book was released on 2017-10-30 with total page 704 pages. Available in PDF, EPUB and Kindle. Book excerpt: Research in the area of nanoindentation has gained significant momentum in recent years, but there are very few books currently available which can educate researchers on the application aspects of this technique in various areas of materials science. Applied Nanoindentation in Advanced Materials addresses this need and is a comprehensive, self-contained reference covering applied aspects of nanoindentation in advanced materials. With contributions from leading researchers in the field, this book is divided into three parts. Part one covers innovations and analysis, and parts two and three examine the application and evaluation of soft and ceramic-like materials respectively. Key features: A one stop solution for scholars and researchers to learn applied aspects of nanoindentation Contains contributions from leading researchers in the field Includes the analysis of key properties that can be studied using the nanoindentation technique Covers recent innovations Includes worked examples Applied Nanoindentation in Advanced Materials is an ideal reference for researchers and practitioners working in the areas of nanotechnology and nanomechanics, and is also a useful source of information for graduate students in mechanical and materials engineering, and chemistry. This book also contains a wealth of information for scientists and engineers interested in mathematical modelling and simulations related to nanoindentation testing and analysis.
Book Synopsis Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs by : Sumit Sharma
Download or read book Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs written by Sumit Sharma and published by Elsevier. This book was released on 2019-08-09 with total page 368 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs presents the three major software packages used for the molecular dynamics simulation of nanocomposites. The book explains, in detail, how to use each of these packages, also providing real-world examples that show when each should be used. The latter two of these are open-source codes which can be used for modeling at no cost. Several case studies how each software package is used to predict various properties of nanocomposites, including metal-matrix, polymer-matrix and ceramic-matrix based nanocomposites. Properties explored include mechanical, thermal, optical and electrical properties. This is the first book that explores methodologies for using Materials Studio, Lammps and Gromacs in the same place. It will be beneficial for students, researchers and scientists working in the field of molecular dynamics simulation. - Gives a detailed explanation of basic commands and modules of Materials Studio, Lammps and Gromacs - Shows how Materials Studio, Lammps and Gromacs predict mechanical, thermal, electrical and optical properties of nanocomposites - Uses case studies to show which software should be used to solve a variety of nanoscale modeling problems
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 Computer Simulation Studies in Condensed Matter Physics by : David P. Landau
Download or read book Computer Simulation Studies in Condensed Matter Physics written by David P. Landau and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 244 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer simulation studies in condensed matter physics form a rapidly developing field making sigificant contributions to important physical problems. The papers in this volume present new physical results and report new simulation techniques and new ways of interpreting simulational data, which cover simulation of both classical and quantum systems. Topics treated include - Multigrid and nonlocal updating methods in Monte Carlo simulations - Simulations of magnetic excitations and phase transitions - Simulations of aggregate formation - Molecular dynamics and Monte Carlo studies of polymers, polymer mixtures, and fluid flow - Quantum path integral and molecular dynamics studies of clusters and adsorbed layers on surfaces - New methods for simulating interacting boson and fermion systems - Simulational studies of electronic structure.
Book Synopsis Amorphous Solids and the Liquid State by : Norman H. March
Download or read book Amorphous Solids and the Liquid State written by Norman H. March and published by Springer Science & Business Media. This book was released on 2013-11-21 with total page 547 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book has its origins in the 1982 Spring College held at the Interna tional Centre for Theoretical Physics, Miramare, Trieste. The primary aim is to give a broad coverage of liquids and amorphous solids, at a level suitable for graduate students and research workers in condensed-matter physics, physical chemistry, and materials science. The book is intended for experimental workers with interests in the basic theory. While the topics covered are many, it was planned to place special emphasis on both static structure and dynamics, including electronic transport. This emphasis is evident from the rather complete coverage of the determination of static structure from both diffraction experiments and, for amorphous solids especially, from model building. The theory of the structure of liquids and liquid mixtures is then dealt with from the standpoint of, first, basic statistical mechanics and, subsequently, pair potentials constructed from the electron theory of simple metals and their alloys. The discussion of static structure is completed in two chapters with rather different emphases on liquid surfaces and interfaces. The first deals with the basic statistical mechanics of neutral and charged interfaces, while the second is concerned with solvation and double-layer effects. Dynamic structure is introduced by a comprehensive discussion of single-particle motion in liquids. This is followed by the structure and dynamics of charged fluids, where again much basic statistical mechanics is developed.
Book Synopsis Electronic Structure of Materials by : Rajendra Prasad
Download or read book Electronic Structure of Materials written by Rajendra Prasad and published by CRC Press. This book was released on 2013-07-23 with total page 473 pages. Available in PDF, EPUB and Kindle. Book excerpt: Most textbooks in the field are either too advanced for students or don’t adequately cover current research topics. Bridging this gap, Electronic Structure of Materials helps advanced undergraduate and graduate students understand electronic structure methods and enables them to use these techniques in their work. Developed from the author’s lecture notes, this classroom-tested book takes a microscopic view of materials as composed of interacting electrons and nuclei. It explains all the properties of materials in terms of basic quantities of electrons and nuclei, such as electronic charge, mass, and atomic number. Based on quantum mechanics, this first-principles approach does not have any adjustable parameters. The first half of the text presents the fundamentals and methods of electronic structure. Using numerous examples, the second half illustrates applications of the methods to various materials, including crystalline solids, disordered substitutional alloys, amorphous solids, nanoclusters, nanowires, graphene, topological insulators, battery materials, spintronic materials, and materials under extreme conditions. Every chapter starts at a basic level and gradually moves to more complex topics, preparing students for more advanced work in the field. End-of-chapter exercises also help students get a sense of numbers and visualize the physical picture associated with the problem. Students are encouraged to practice with the electronic structure calculations via user-friendly software packages.
Book Synopsis Anisotropic Particle Assemblies by : Ning Wu
Download or read book Anisotropic Particle Assemblies written by Ning Wu and published by Elsevier. This book was released on 2018-07-12 with total page 368 pages. Available in PDF, EPUB and Kindle. Book excerpt: Anisotropic Particle Assemblies: Synthesis, Assembly, Modeling, and Applications covers the synthesis, assembly, modeling, and applications of various types of anisotropic particles. Topics such as chemical synthesis and scalable fabrication of colloidal molecules, molecular mimetic self-assembly, directed assembly under external fields, theoretical and numerical multi-scale modeling, anisotropic materials with novel interfacial properties, and the applications of these topics in renewable energy, intelligent micro-machines, and biomedical fields are discussed in depth. Contributors to this book are internationally known experts who have been actively studying each of these subfields for many years.This book is an invaluable reference for researchers and chemical engineers who are working at the intersection of physics, chemistry, chemical engineering, and materials science and engineering. It educates students, trains the next generation of researchers, and stimulates continuous development in this rapidly emerging area for new materials and innovative technologies. - Provides comprehensive coverage on new developments in anisotropic particles - Features chapters written by emerging and leading experts in each of the subfields - Contains information that will appeal to a broad spectrum of professionals, including but not limited to chemical engineers, chemists, physicists, and materials scientists and engineers - Serves as both a reference book for researchers and a textbook for graduate students
Book Synopsis Amorphous Solid Dispersions by : Navnit Shah
Download or read book Amorphous Solid Dispersions written by Navnit Shah and published by Springer. This book was released on 2014-11-21 with total page 702 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume offers a comprehensive guide on the theory and practice of amorphous solid dispersions (ASD) for handling challenges associated with poorly soluble drugs. In twenty-three inclusive chapters, the book examines thermodynamics and kinetics of the amorphous state and amorphous solid dispersions, ASD technologies, excipients for stabilizing amorphous solid dispersions such as polymers, and ASD manufacturing technologies, including spray drying, hot melt extrusion, fluid bed layering and solvent-controlled micro-precipitation technology (MBP). Each technology is illustrated by specific case studies. In addition, dedicated sections cover analytical tools and technologies for characterization of amorphous solid dispersions, the prediction of long-term stability, and the development of suitable dissolution methods and regulatory aspects. The book also highlights future technologies on the horizon, such as supercritical fluid processing, mesoporous silica, KinetiSol®, and the use of non-salt-forming organic acids and amino acids for the stabilization of amorphous systems. Amorphous Solid Dispersions: Theory and Practice is a valuable reference to pharmaceutical scientists interested in developing bioavailable and therapeutically effective formulations of poorly soluble molecules in order to advance these technologies and develop better medicines for the future.
Book Synopsis Molecular Hydrodynamics by : Jean Pierre Boon
Download or read book Molecular Hydrodynamics written by Jean Pierre Boon and published by Courier Corporation. This book was released on 1991-01-01 with total page 452 pages. Available in PDF, EPUB and Kindle. Book excerpt: A graduate level introduction to the theory and applications of time correlation functions and the molecular theory of fluid dynamics. "Quite well organized . . . the literature coverage is impressive." — Physics Today. 110 illustrations.
