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A Molecular Dynamics Computer Simulation Study Of Bulk Silicate Glasses And Silicate Surfaces
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Book Synopsis A Molecular Dynamics Computer Simulation Study of Bulk Silicate Glasses and Silicate Surfaces by : David Michael Zirl
Download or read book A Molecular Dynamics Computer Simulation Study of Bulk Silicate Glasses and Silicate Surfaces written by David Michael Zirl and published by . This book was released on 1991 with total page 446 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Atomistic Simulations of Glasses by : Jincheng Du
Download or read book Atomistic Simulations of Glasses written by Jincheng Du and published by John Wiley & Sons. This book was released on 2022-03-29 with total page 564 pages. Available in PDF, EPUB and Kindle. Book excerpt: A complete reference to computer simulations of inorganic glass materials In Atomistic Simulations of Glasses: Fundamentals and Applications, a team of distinguished researchers and active practitioners delivers a comprehensive review of the fundamentals and practical applications of atomistic simulations of inorganic glasses. The book offers concise discussions of classical, first principles, Monte Carlo, and other simulation methods, together with structural analysis techniques and property calculation methods for the models of glass generated from these atomistic simulations, before moving on to practical examples of the application of atomistic simulations in the research of several glass systems. The authors describe simulations of silica, silicate, aluminosilicate, borosilicate, phosphate, halide and oxyhalide glasses with up-to-date information and explore the challenges faced by researchers when dealing with these systems. Both classical and ab initio methods are examined and comparison with experimental structural and property data provided. Simulations of glass surfaces and surface-water reactions are also covered. Atomistic Simulations of Glasses includes multiple case studies and addresses a variety of applications of simulation, from elucidating the structure and properties of glasses for optical, electronic, architecture applications to high technology fields such as flat panel displays, nuclear waste disposal, and biomedicine. The book also includes: A thorough introduction to the fundamentals of atomistic simulations, including classical, ab initio, Reverse Monte Carlo simulation and topological constraint theory methods Important ingredients for simulations such as interatomic potential development, structural analysis methods, and property calculations are covered Comprehensive explorations of the applications of atomistic simulations in glass research, including the history of atomistic simulations of glasses Practical discussions of rare earth and transition metal-containing glasses, as well as halide and oxyhalide glasses In-depth examinations of glass surfaces and silicate glass-water interactions Perfect for glass, ceramic, and materials scientists and engineers, as well as physical, inorganic, and computational chemists, Atomistic Simulations of Glasses: Fundamentals and Applications is also an ideal resource for condensed matter and solid-state physicists, mechanical and civil engineers, and those working with bioactive glasses. Graduate students, postdocs, senior undergraduate students, and others who intend to enter the field of simulations of glasses would also find the book highly valuable.
Book Synopsis Molecular Dynamics Simulation of Silicate Glasses and Their Surfaces by : Xianglong Yuan
Download or read book Molecular Dynamics Simulation of Silicate Glasses and Their Surfaces written by Xianglong Yuan and published by . This book was released on 2000 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Molecular Dynamics Simulation of the Structure of Silicate Glasses Containing Hydroxyl Groups and Rare Earth Ions by : Jincheng Du
Download or read book Molecular Dynamics Simulation of the Structure of Silicate Glasses Containing Hydroxyl Groups and Rare Earth Ions written by Jincheng Du and published by . This book was released on 2004 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Molecular Dynamics Simulations of Disordered Materials by : Carlo Massobrio
Download or read book Molecular Dynamics Simulations of Disordered Materials written by Carlo Massobrio and published by Springer. This book was released on 2015-04-22 with total page 540 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Molecular Dynamics Computer Simulations of Condensed Phase Interfaces with Silicate Glasses by : Edmund B. Webb
Download or read book Molecular Dynamics Computer Simulations of Condensed Phase Interfaces with Silicate Glasses written by Edmund B. Webb and published by . This book was released on 1996 with total page 262 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Atomistic-simulations of Silicate Glasses by : Seung Ho Hahn
Download or read book Atomistic-simulations of Silicate Glasses written by Seung Ho Hahn and published by . This book was released on 2020 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Silicate-based glasses are one of the most versatile materials in terms of technological perspective with a wide range of industrial applications. In most cases, glass products are exposed to various aqueous environments (either humid air or liquid water) and subject to physical contact with foreign objects, which leads to deterioration of chemical and mechanical properties of glass surfaces. Therefore, understanding their interactions with adsorbed interfacial water molecules is critical as it can provide physical insights needed for rational design of more durable glasses. Experimental characterization approaches have been applied to tackle difficult problems associated with the complex nature of glass surfaces but they are often limited by the time-scale resolution. As a result, they have failed to offer important structural characteristics and chemical reaction mechanisms under dynamic processes happening at the glass surface. To complement the challenges that experimental endeavors are encountering, this dissertation aims to provide a comprehensive understanding of water interactions of silicate glass surfaces using atomistic-scale simulations techniques. In particular, ReaxFF reactive force field-based molecular dynamics (MD) simulations are employed to study two distinct surface phenomena, i) surface water reaction and ii) surface mechanochemical wear process. These studies represent the surface damage process of silicate glass in the absence and presence of mechanical actions, respectively. The first part of this dissertation describes the water interactions of a silicate glass with readily leachable alkali (sodium) ions. In this study, highly complex surface chemistry, including proton/water exchange with the sodium ions, formation of relatively long-living sodium-hydroxide ionic complexes at the glass surface and eventual dissolution of those ion pairs into the water phase are described. Also, surface mapping of water binding energy to the glass surface is evaluated at different stages of the glass-water reaction, which would be relevant to assess the chemical durability of the glass materials based on the glass network topology. After the transport behavior and glass-water reaction mechanism at the surface has been identified, the mechanochemical wear process of sodium silicate glass rubbed with amorphous silica in the absence and presence of interfacial water molecules is covered in the second part of this dissertation. The effect of water molecules on the shear-induced chemical reaction at the sliding interface was investigated and the dependence of wear on the number of interfacial water molecules in ReaxFF-MD simulations was found to be qualitatively in reasonable agreement with the experimental data. The large-scale atomistic simulation approaches with ReaxFF reactive force field presented in this dissertation alleviates the limitations of DFT calculations and experiments, providing new and meaningful insights on the chemical dynamics associated within the glass-water interface.
Book Synopsis Silicate Glasses and Melts by : Bjorn Mysen
Download or read book Silicate Glasses and Melts written by Bjorn Mysen and published by Elsevier. This book was released on 2018-11-27 with total page 722 pages. Available in PDF, EPUB and Kindle. Book excerpt: Silicate Glasses and Melts, Second Edition describes the structure-property-composition relationships for silicate glasses and melts from a geological and industrial perspective. Updated sections include (i) characterization of silicate melt and COHN fluid structure (with and without dissolved silicate components) with pressure, temperature, and redox conditions and responses of structural variables to chemical composition, (ii) determination of solubility and solution mechanisms of COHN volatiles in silicate melts and minerals and of solubility and solution mechanisms of silicate components in COHN fluids, and (iii) effects of very high pressure on structure and properties of melts and glasses. This new book is an essential resource for researchers in a number of fields, including geology, geophysics, geoscience, volcanology, material science, glass science, petrology and mineralogy. Brings together multidisciplinary research scattered across the scientific literature into one reference, with a focus on silicate melts and their application to natural systems Emphasizes linking melt properties to melt structure Includes a discussion of the pros and cons of the use of glass as a proxy for melt structure and properties Written by highly regarded experts in the field who, among other honors, were the 2006 recipients of the prestigious G.W. Morey award of the American Ceramic Society
Book Synopsis Molecular Dynamics Simulations of the Structure and Failure of Silicate Glasses by : Laura R. V. Adkins
Download or read book Molecular Dynamics Simulations of the Structure and Failure of Silicate Glasses written by Laura R. V. Adkins and published by . This book was released on 2011 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Fiberglass Science and Technology by : Hong Li
Download or read book Fiberglass Science and Technology written by Hong Li and published by Springer Nature. This book was released on 2021-08-20 with total page 555 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book highlights recent developments in fiberglass research and technology development, including high-performance fiberglass chemistry; in-depth glass network structure information derived from the-state-of-the-art spectroscopic measurements, molecular dynamics simulations, and their correlations with properties; fiber surface chemistry in relation to sizing chemistry - a critical part of composite performance; fiber process stability; fundamental understanding of the batch-to-melt conversion processes and melt flow simulations; and environmental concerns such as energy efficiency and emission of volatile species, which are key to environmentally-friendly product manufacturing. The book aims to guide fiberglass researchers and manufacturers towards better awareness and, perhaps, provides potential options for global ecosystem management. More than 500 current references are included, which will enable researchers from fiber glass industry and research institution access to the most recent progress in fiberglass science and technology. Advances scientific understanding of fiberglass-forming processes, rising in popularity as a building material throughout the world; Describes the current advances in the structure and formation of fiber glass, beginning with chemistry, a wide range of characterizations, and processes, through to applications; Contains information on environmental aspects of fiberglass production, addressing energy consumption and emission.
Book Synopsis Proceedings of the ... International Symposium on Semiconductor Wafer Bonding by :
Download or read book Proceedings of the ... International Symposium on Semiconductor Wafer Bonding written by and published by . This book was released on 1993 with total page 508 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Predicting the Young's Modulus of Silicate Glasses by Molecular Dynamics Simulations and Machine Learning by : Kai Yang
Download or read book Predicting the Young's Modulus of Silicate Glasses by Molecular Dynamics Simulations and Machine Learning written by Kai Yang and published by . This book was released on 2020 with total page 85 pages. Available in PDF, EPUB and Kindle. Book excerpt: Understanding the compositional dependence of properties of silicate glass is critical to design novel glasses for various technology applications. With the development in molecular dynamics simulations and machine learning techniques, a combined and fully computational approach, which is able to reveal the relationship between glass composition and its mechanical properties, can be developed and served as a guide prior to experiments and manufacturing. On one hand, machine learning is a powerful tool to predict the properties based on the existing database. On the other hand, molecular dynamics simulation cannot only produce sufficient data points for machine learning models but also provide a detailed picture of the atomic structure of glasses. This atomic-scale knowledge from molecular dynamics simulation contains an intrinsic relationship between glass compositions and their mechanical properties. Here, we first use molecular dynamics simulation to generate the dataset for calcium aluminosilicate glasses and apply different machine learning models to predict their Young's modulus using glass compositions in Chapter 1. Next, we apply topological constraint theory to quantify the atomic structures of simulated glasses and use this knowledge to predict Young's modulus for calcium aluminosilicate glass family in Chapter 2. Last, in Chapter 3, we propose a fully analytical model to link the network topology with glass compositions.
Book Synopsis Molecular Modeling Theory by : Randall T. Cygan
Download or read book Molecular Modeling Theory written by Randall T. Cygan and published by Walter de Gruyter GmbH & Co KG. This book was released on 2018-12-17 with total page 544 pages. Available in PDF, EPUB and Kindle. Book excerpt: Volume 42 of Reviews in Mineralogy and Geochemistry covers the Applications in the Geosciences via Molecular Modeling Theory. We hope the content of this review volume will help the interested reader to quickly develop an appreciation for the fundamental theories behind the molecular modeling tools and to become aware of the limits in applying these state-of-the-art methods to solve geosciences problems. The review chapters in this volume were the basis for a short course on molecular modeling theory jointly sponsored by the Geochemical Society (GS) and the Mineralogical Society of America (MSA) May 18-20, 2001 in Roanoke, Virginia which was held prior to the 2001 Goldschmidt Conference in nearby Hot Springs, Virginia.
Book Synopsis Molecular Dynamic Computer Simulations of Condensed Phase Interfaces with Silicate Glasses by : Edmund B. Webb
Download or read book Molecular Dynamic Computer Simulations of Condensed Phase Interfaces with Silicate Glasses written by Edmund B. Webb and published by . This book was released on 1996 with total page 131 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Computer Simulations of Confined Organic Molecules in 2:1 Layer Silicates by : Emily Hackett
Download or read book Computer Simulations of Confined Organic Molecules in 2:1 Layer Silicates written by Emily Hackett and published by . This book was released on 2001 with total page 314 pages. Available in PDF, EPUB and Kindle. Book excerpt:
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 Silicate surface structure, relaxation and metal particle interactions using molecular dynamics computer simulations by : Steven M. Levine
Download or read book Silicate surface structure, relaxation and metal particle interactions using molecular dynamics computer simulations written by Steven M. Levine and published by . This book was released on 1990 with total page 380 pages. Available in PDF, EPUB and Kindle. Book excerpt:
