Molecular Dynamics Simulations of Disordered Materials

Author: Carlo Massobrio
Publisher: Springer
ISBN: 3319156756
Format: PDF, ePub
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This book is a unique reference work in the area of atomic-scale simulation of glasses. For the first time, a highly selected panel of about 20 researchers provides, in a single book, their views, methodologies and applications on the use of molecular dynamics as a tool to describe glassy materials. The book covers a wide range of systems covering "traditional" network glasses, such as chalcogenides and oxides, as well as glasses for applications in the area of phase change materials. The novelty of this work is the interplay between molecular dynamics methods (both at the classical and first-principles level) and the structure of materials for which, quite often, direct experimental structural information is rather scarce or absent. The book features specific examples of how quite subtle features of the structure of glasses can be unraveled by relying on the predictive power of molecular dynamics, used in connection with a realistic description of forces.

Monte Carlo and Molecular Dynamics Simulations in Polymer Science

Author: Kurt Binder
Publisher: Oxford University Press
ISBN: 9780195357462
Format: PDF
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Written by leading experts from around the world, Monte Carlo and Molecular Dynamics Simulations in Polymer Science comprehensively reviews the latest simulation techniques for macromolecular materials. Focusing in particular on numerous new techniques, the book offers authoritative introductions to solutions of neutral polymers and polyelectrolytes; dynamics of polymer melts, rubbers and gels, and glassy materials; thermodynamics of polymer mixing and mesophase formation, and polymers confined at interfaces and grafted to walls. Throughout, contributors offer practical advice on how to overcome the unique challenges posed by the large size and slow relaxation of polymer coils. Students and researchers in polymer chemistry, polymer physics, chemical engineering, and materials and computational science will all benefit from the cogent, step-by-step introductions contained in this important new book.

Biocompatible Glasses

Author: Juliana Marchi
Publisher: Springer
ISBN: 331944249X
Format: PDF, ePub, Mobi
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This book focuses on the applications of bioglasses in the biomedical field. It starts with the history and evolution of bioglasses before moving on to the structure and percolation theory, and lastly investigating their current and potential future applications in various fields including dentistry, tissue engineering, bone regeneration, ophthalmology, and drug delivery. The chapters were written by a team of international experts in the field and will be of great interest not only to material scientists, but also to medical doctors and other health sector professionals.

Disordered Materials

Author: Satya Prakash
Publisher: Alpha Science Int'l Ltd.
ISBN: 9788173194634
Format: PDF, Docs
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Proceedings of the National Conference on "Recent Developments on Disordered Materials", held in Dept. of Physics, Panjab University, Chandigarh, on 15-16 March, 2001; contributed papers.

Damage and Fracture of Disordered Materials

Author: Dusan Krajcinovic
Publisher: Springer
ISBN: 3709125049
Format: PDF, Kindle
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The principal objective of this book is to relate the random distributions of defects and material strength on the microscopic scale with the deformation and residual strength of materials on the macroscopic scale. To reach this goal the authors considered experimental, analytical and computational models on atomic, microscopic and macroscopic scales.

Atomic Scale Modeling of Nanosystems and Nanostructured Materials

Author: Carlo Massobrio
Publisher: Springer Science & Business Media
ISBN: 3642046495
Format: PDF, ePub, Mobi
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The book covers a variety of applications of modern atomic-scale modeling of materials in the area of nanoscience and nanostructured systems. By highlighting the most recent achievements obtained within a single institute, at the forefront of material science studies, the authors are able to provide a thorough description of properties at the nanoscale. The areas covered are structural determination, electronic excitation behaviors, clusters on surface morphology, spintronics and disordered materials. For each application, the basics of methodology are provided, allowing for a sound presentation of approaches such as density functional theory (of ground and excited states), electronic transport and molecular dynamics in its classical and first-principles forms. The book is a timely collection of theoretical nanoscience contributions fully in line with current experimental advances.

Multiscale Modeling in Nanophotonics

Author: Alexander Bagaturyants
Publisher: CRC Press
ISBN: 1351614053
Format: PDF, ePub, Docs
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The idea of theoretically predicting the useful properties of various materials using multiscale simulations has become popular in recent years. Of special interest are nanostructured, organic functional materials, which have a hierarchical structure and are considered materials of the future because of their flexibility and versatility. Their functional properties are inherited from the molecule that lies at the heart of the hierarchical structure. On the other hand, the properties of this functional molecule, in particular its absorption and emission spectra, strongly depend on its interactions with its molecular environment. Therefore, the multiscale simulations used to predict the properties of organic functional materials should be atomistic, that is, they should be based on classical and/or quantum methods that explicitly take into account the molecular structure and intermolecular interactions at the atomic level. This book, written by well-known specialists in theoretical chemistry, focuses on the basics of classical mechanics, quantum chemistry methods used for molecular disordered materials, classical methods of molecular simulations of disordered materials, vibronic interactions, and applications (presented as multiscale strategies for atomistic simulations of photonic materials). It has been edited by Professor Mikhail Alfimov, a renowned Russian scientist, a full member of the Russian Academy of Sciences, Russia, and the founder, first director, and now research supervisor of the Photochemistry Center of the Russian Academy of Science, Russia. Professor Alfimov’s main research interests are in the field of photochemistry and photophysics of molecular and supramolecular systems. The book is a great reference for advanced undergraduate- and graduate-level students of nanotechnology and molecular science and researchers in nano- and molecular science, nanotechnology, chemistry, and physical chemistry, especially those with an interest in functional materials.

Molecular Modeling for the Design of Novel Performance Chemicals and Materials

Author: Beena Rai
Publisher: CRC Press
ISBN: 1439840792
Format: PDF, Mobi
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Molecular modeling (MM) tools offer significant benefits in the design of industrial chemical plants and material processing operations. While the role of MM in biological fields is well established, in most cases MM works as an accessory in novel products/materials development rather than a tool for direct innovation. As a result, MM engineers and practitioners are often seized with the question: "How do I leverage these tools to develop novel materials or chemicals in my industry?" Molecular Modeling for the Design of Novel Performance Chemicals and Materials answers this important question via a simple and practical approach to the MM paradigm. Using case studies, it highlights the importance and usability of MM tools and techniques in various industrial applications. The book presents detailed case studies demonstrating diverse applications such as mineral processing, pharmaceuticals, ceramics, energy storage, electronic materials, paints, coatings, agrochemicals, and personal care. The book is divided into themed chapters covering a diverse range of industrial case studies, from pharmaceuticals to cement. While not going too in-depth into fundamental aspects, the book covers almost all paradigms of MM, and references are provided for further learning. The text includes more than 100 color illustrations of molecular models.

Handbook of Materials Modeling

Author: Sidney Yip
Publisher: Springer Science & Business Media
ISBN: 1402032862
Format: PDF, Kindle
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The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter. Written by authors who are actively participating in the current development, this collection of 150 articles has the breadth and depth to be a major contributor toward defining the field of computational materials. In addition, there are 40 commentaries by highly respected researchers, presenting various views that should interest the future generations of the community. Subject Editors: Martin Bazant, MIT; Bruce Boghosian, Tufts University; Richard Catlow, Royal Institution; Long-Qing Chen, Pennsylvania State University; William Curtin, Brown University; Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory; Nicolas Hadjiconstantinou, MIT; Mark F. Horstemeyer, Mississippi State University; Efthimios Kaxiras, Harvard University; L. Mahadevan, Harvard University; Dimitrios Maroudas, University of Massachusetts; Nicola Marzari, MIT; Horia Metiu, University of California Santa Barbara; Gregory C. Rutledge, MIT; David J. Srolovitz, Princeton University; Bernhardt L. Trout, MIT; Dieter Wolf, Argonne National Laboratory.

Glassy Materials and Disordered Solids

Author: Kurt Binder
Publisher: World Scientific
ISBN: 9814350176
Format: PDF, ePub, Docs
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This book gives a pedagogical introduction to the physics of amorphous solids and related disordered condensed matter systems. Important concepts from statistical mechanics such as percolation, random walks, fractals and spin glasses are explained. Using these concepts, the common aspects of these systems are emphasized, and the current understanding of the glass transition and the structure of glasses are concisely reviewed. This second edition includes new material on emerging topics in the field of disordered systems such as gels, driven systems, dynamical heterogeneities, growing length scales etc. as well as an update of the literature in this rapidly developing field.