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Computer Simulation Of Materials At Atomic Level
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Book Synopsis Computer Simulation of Materials at Atomic Level by : P鈋ter·De鈇k
Download or read book Computer Simulation of Materials at Atomic Level written by P鈋ter·De鈇k and published by John Wiley & Sons. This book was released on 2000 with total page 742 pages. Available in PDF, EPUB and Kindle. Book excerpt: Peter Dea, Thomas Frauenheim, Mark R. Pederson (eds.) Computer Simulation of Materials at Atomic Level Combining theory and applications, this book deals with the modelling of materials properties and phenomena at atomic level. The first part provides an overview of the state-of-the-art of computational solid state physics. Emphasis is given on the understanding of approximations and their consequences regarding the accuracy of the results. This part of the book also deals as a guide to find the best method for a given purpose. The second part offers a potpourri of interesting topical applications, showing what can be achieved by computational modelling. Here the possibilities and the limits of the methods are stressed. A CD-ROM supplies various demo programmes of applications.
Book Synopsis A Practical Introduction to the Simulation of Molecular Systems by : Martin J. Field
Download or read book A Practical Introduction to the Simulation of Molecular Systems written by Martin J. Field and published by Cambridge University Press. This book was released on 2007-07-19 with total page 294 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular simulation is a powerful tool in materials science, physics, chemistry and biomolecular fields. This updated edition provides a pragmatic introduction to a wide range of techniques for the simulation of molecular systems at the atomic level. The first part concentrates on methods for calculating the potential energy of a molecular system, with new chapters on quantum chemical, molecular mechanical and hybrid potential techniques. The second part describes methods examining conformational, dynamical and thermodynamical properties of systems, covering techniques including geometry-optimization, normal-mode analysis, molecular dynamics, and Monte Carlo simulation. Using Python, the second edition includes numerous examples and program modules for each simulation technique, allowing the reader to perform the calculations and appreciate the inherent difficulties involved in each. This is a valuable resource for researchers and graduate students wanting to know how to use atomic-scale molecular simulations. Supplementary material, including the program library and technical information, available through www.cambridge.org/9780521852524.
Book Synopsis Defects and Impurities in Silicon Materials by : Yutaka Yoshida
Download or read book Defects and Impurities in Silicon Materials written by Yutaka Yoshida and published by Springer. This book was released on 2016-03-30 with total page 498 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book emphasizes the importance of the fascinating atomistic insights into the defects and the impurities as well as the dynamic behaviors in silicon materials, which have become more directly accessible over the past 20 years. Such progress has been made possible by newly developed experimental methods, first principle theories, and computer simulation techniques. The book is aimed at young researchers, scientists, and technicians in related industries. The main purposes are to provide readers with 1) the basic physics behind defects in silicon materials, 2) the atomistic modeling as well as the characterization techniques related to defects and impurities in silicon materials, and 3) an overview of the wide range of the research fields involved.
Book Synopsis Handbook of Materials Structures, Properties, Processing and Performance by : Lawrence E. Murr
Download or read book Handbook of Materials Structures, Properties, Processing and Performance written by Lawrence E. Murr and published by Springer. This book was released on 2021-01-14 with total page 1500 pages. Available in PDF, EPUB and Kindle. Book excerpt: This extensive knowledge base provides a coherent description of advanced topics in materials science and engineering with an interdisciplinary/multidisciplinary approach. The book incorporates a historical account of critical developments and the evolution of materials fundamentals, providing an important perspective for materials innovations, including advances in processing, selection, characterization, and service life prediction. It includes the perspectives of materials chemistry, materials physics, engineering design, and biological materials as these relate to crystals, crystal defects, and natural and biological materials hierarchies, from the atomic and molecular to the macroscopic, and emphasizing natural and man-made composites. This expansive presentation of topics explores interrelationships among properties, processing, and synthesis (historic and contemporary). The book serves as both an authoritative reference and roadmap of advanced materials concepts for practitioners, graduate-level students, and faculty coming from a range of disciplines.
Book Synopsis Continuum Scale Simulation of Engineering Materials by : Dierk Raabe
Download or read book Continuum Scale Simulation of Engineering Materials written by Dierk Raabe and published by John Wiley & Sons. This book was released on 2006-03-06 with total page 885 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book fills a gap by presenting our current knowledge and understanding of continuum-based concepts behind computational methods used for microstructure and process simulation of engineering materials above the atomic scale. The volume provides an excellent overview on the different methods, comparing the different methods in terms of their respective particular weaknesses and advantages. This trains readers to identify appropriate approaches to the new challenges that emerge every day in this exciting domain. Divided into three main parts, the first is a basic overview covering fundamental key methods in the field of continuum scale materials simulation. The second one then goes on to look at applications of these methods to the prediction of microstructures, dealing with explicit simulation examples, while the third part discusses example applications in the field of process simulation. By presenting a spectrum of different computational approaches to materials, the book aims to initiate the development of corresponding virtual laboratories in the industry in which these methods are exploited. As such, it addresses graduates and undergraduates, lecturers, materials scientists and engineers, physicists, biologists, chemists, mathematicians, and mechanical engineers.
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 Coarse-Graining of Condensed Phase and Biomolecular Systems by : Gregory A. Voth
Download or read book Coarse-Graining of Condensed Phase and Biomolecular Systems written by Gregory A. Voth and published by CRC Press. This book was released on 2008-09-22 with total page 492 pages. Available in PDF, EPUB and Kindle. Book excerpt: Exploring recent developments in the field, Coarse-Graining of Condensed Phase and Biomolecular Systems examines systematic ways of constructing coarse-grained representations for complex systems. It explains how this approach can be used in the simulation and modeling of condensed phase and biomolecular systems. Assembling some of the most influential, world-renowned researchers in the field, this book covers the latest developments in the coarse-grained molecular dynamics simulation and modeling of condensed phase and biomolecular systems. Each chapter focuses on specific examples of evolving coarse-graining methodologies and presents results for a variety of complex systems. The contributors discuss the minimalist, inversion, and multiscale approaches to coarse-graining, along with the emerging challenges of coarse-graining. They also connect atomic-level information with new coarse-grained representations of complex systems, such as lipid bilayers, proteins, peptides, and DNA.
Book Synopsis Beyond the Molecular Frontier by : National Research Council
Download or read book Beyond the Molecular Frontier written by National Research Council and published by National Academies Press. This book was released on 2003-03-19 with total page 238 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemistry and chemical engineering have changed significantly in the last decade. They have broadened their scopeâ€"into biology, nanotechnology, materials science, computation, and advanced methods of process systems engineering and controlâ€"so much that the programs in most chemistry and chemical engineering departments now barely resemble the classical notion of chemistry. Beyond the Molecular Frontier brings together research, discovery, and invention across the entire spectrum of the chemical sciencesâ€"from fundamental, molecular-level chemistry to large-scale chemical processing technology. This reflects the way the field has evolved, the synergy at universities between research and education in chemistry and chemical engineering, and the way chemists and chemical engineers work together in industry. The astonishing developments in science and engineering during the 20th century have made it possible to dream of new goals that might previously have been considered unthinkable. This book identifies the key opportunities and challenges for the chemical sciences, from basic research to societal needs and from terrorism defense to environmental protection, and it looks at the ways in which chemists and chemical engineers can work together to contribute to an improved future.
Book Synopsis Atomistic Simulation of Anistropic Crystal Structures at Nanoscale by : Jia Fu
Download or read book Atomistic Simulation of Anistropic Crystal Structures at Nanoscale written by Jia Fu and published by BoD – Books on Demand. This book was released on 2019-05-10 with total page 180 pages. Available in PDF, EPUB and Kindle. Book excerpt: Multiscale simulations of atomistic/continuum coupling in computational materials science, where the scale expands from macro-/micro- to nanoscale, has become a hot research topic. These small units, usually nanostructures, are commonly anisotropic. The development of molecular modeling tools to describe and predict the mechanical properties of structures reveals an undeniable practical importance. Typical anisotropic structures (e.g. cubic, hexagonal, monoclinic) using DFT, MD, and atomic finite element methods are especially interesting, according to the modeling requirement of upscaling structures. It therefore connects nanoscale modeling and continuous patterns of deformation behavior by identifying relevant parameters from smaller to larger scales. These methodologies have the prospect of significant applications. I would like to recommend this book to both beginners and experienced researchers.
Book Synopsis Understanding Molecular Simulation by : Daan Frenkel
Download or read book Understanding Molecular Simulation written by Daan Frenkel and published by Elsevier. This book was released on 2001-10-19 with total page 661 pages. Available in PDF, EPUB and Kindle. Book excerpt: Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. A wide variety of tools exist, so the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text. Since the first edition only five years ago, the simulation world has changed significantly -- current techniques have matured and new ones have appeared. This new edition deals with these new developments; in particular, there are sections on: - Transition path sampling and diffusive barrier crossing to simulaterare events - Dissipative particle dynamic as a course-grained simulation technique - Novel schemes to compute the long-ranged forces - Hamiltonian and non-Hamiltonian dynamics in the context constant-temperature and constant-pressure molecular dynamics simulations - Multiple-time step algorithms as an alternative for constraints - Defects in solids - The pruned-enriched Rosenbluth sampling, recoil-growth, and concerted rotations for complex molecules - Parallel tempering for glassy Hamiltonians Examples are included that highlight current applications and the codes of case studies are available on the World Wide Web. Several new examples have been added since the first edition to illustrate recent applications. Questions are included in this new edition. No prior knowledge of computer simulation is assumed.
Book Synopsis Numerical Simulation in Molecular Dynamics by : Michael Griebel
Download or read book Numerical Simulation in Molecular Dynamics written by Michael Griebel and published by Springer Science & Business Media. This book was released on 2007-08-16 with total page 472 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book details the necessary numerical methods, the theoretical background and foundations and the techniques involved in creating computer particle models, including linked-cell method, SPME-method, tree codes, amd multipol technique. It illustrates modeling, discretization, algorithms and their parallel implementation with MPI on computer systems with distributed memory. The text offers step-by-step explanations of numerical simulation, providing illustrative code examples. With the description of the algorithms and the presentation of the results of various simulations from fields such as material science, nanotechnology, biochemistry and astrophysics, the reader of this book will learn how to write programs capable of running successful experiments for molecular dynamics.
Book Synopsis Radiation Effects in Materials by : Waldemar Alfredo Monteiro
Download or read book Radiation Effects in Materials written by Waldemar Alfredo Monteiro and published by BoD – Books on Demand. This book was released on 2016-07-20 with total page 464 pages. Available in PDF, EPUB and Kindle. Book excerpt: The study of radiation effects has developed as a major field of materials science from the beginning, approximately 70 years ago. Its rapid development has been driven by two strong influences. The properties of the crystal defects and the materials containing them may then be studied. The types of radiation that can alter structural materials consist of neutrons, ions, electrons, gamma rays or other electromagnetic waves with different wavelengths. All of these forms of radiation have the capability to displace atoms/molecules from their lattice sites, which is the fundamental process that drives the changes in all materials. The effect of irradiation on materials is fixed in the initial event in which an energetic projectile strikes a target. The book is distributed in four sections: Ionic Materials; Biomaterials; Polymeric Materials and Metallic Materials.
Book Synopsis MATERIALS SCIENCE AND ENGINEERING -Volume I by : Rees D. Rawlings
Download or read book MATERIALS SCIENCE AND ENGINEERING -Volume I written by Rees D. Rawlings and published by EOLSS Publications. This book was released on 2009-12-05 with total page 340 pages. Available in PDF, EPUB and Kindle. Book excerpt: Materials Science and Engineering theme is a component of Encyclopedia of Physical Sciences, Engineering and Technology Resources in the global Encyclopedia of Life Support Systems (EOLSS), which is an integrated compendium of twenty one Encyclopedias. Materials Science and Engineering is concerned with the development and selection of the best possible material for a particular engineering task and the determination of the most effective method of producing the materials and the component. The Theme with contributions from distinguished experts in the field, discusses Materials Science and Engineering. In this theme the history of materials is traced and the concept of structure (atomic structure, microstructure and defect structure) and its relationship to properties developed. The theme is structured in five main topics: Materials Science and Engineering; Optimization of Materials Properties; Structural and Functional Materials; Materials Processing and Manufacturing Technologies; Detection of Defects and Assessment of Serviceability; Materials of the Future, which are then expanded into multiple subtopics, each as a chapter. These three volumes are aimed at the following five major target audiences: University and College students Educators, Professional practitioners, Research personnel and Policy analysts, managers, and decision makers and NGOs.
Book Synopsis Multiscale Modeling, Simulation and Visualization and Their Potential for Future Aerospace Systems by :
Download or read book Multiscale Modeling, Simulation and Visualization and Their Potential for Future Aerospace Systems written by and published by . This book was released on 2002 with total page 462 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis MATERIAL SELECTION AND CORROSION - Volume I by :
Download or read book MATERIAL SELECTION AND CORROSION - Volume I written by and published by EOLSS Publications. This book was released on 2010-12-15 with total page 344 pages. Available in PDF, EPUB and Kindle. Book excerpt: These volumes are a component of Encyclopedia of Water Sciences, Engineering and Technology Resources in the global Encyclopedia of Life Support Systems (EOLSS), which is an integrated compendium of twenty one Encyclopedias. The books are concerned with the development and selection of the best possible material for a particular engineering task and the determination of the most effective method of producing the materials and the component. The complexity of modern processing and the need for efficient production and use of materials are discussed and illustrated by examples from current practice. Properties are determined by structure, which in turn depends on the processing route. Theses volumes are aimed at the following five major target audiences: University and College Students Educators, Professional Practitioners, Research Personnel and Policy and Decision Makers.
Book Synopsis Research Directions in Computational Mechanics by : National Research Council
Download or read book Research Directions in Computational Mechanics written by National Research Council and published by National Academies Press. This book was released on 1991-02-01 with total page 145 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational mechanics is a scientific discipline that marries physics, computers, and mathematics to emulate natural physical phenomena. It is a technology that allows scientists to study and predict the performance of various productsâ€"important for research and development in the industrialized world. This book describes current trends and future research directions in computational mechanics in areas where gaps exist in current knowledge and where major advances are crucial to continued technological developments in the United States.
Book Synopsis Nonequilibrium Molecular Dynamics by : Billy D. Todd
Download or read book Nonequilibrium Molecular Dynamics written by Billy D. Todd and published by Cambridge University Press. This book was released on 2017-03-10 with total page 371 pages. Available in PDF, EPUB and Kindle. Book excerpt: This coherent collection of theory, algorithms, and illustrative results presents the field of nonequilibrium molecular dynamics in detail.
