Atomistic Simulations Of Silicate Glasses
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Atomistic Simulations Of Silicate Glasses
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Author : Seung Ho Hahn
language : en
Publisher:
Release Date : 2020
Atomistic Simulations Of Silicate Glasses written by Seung Ho Hahn and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020 with categories.
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.
Atomistic Simulations Of Glasses
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Author : Jincheng Du
language : en
Publisher: John Wiley & Sons
Release Date : 2022-04-05
Atomistic Simulations Of Glasses written by Jincheng Du and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-04-05 with Technology & Engineering categories.
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.
Atomistic Simulations Of Glasses
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Author : Jincheng Du
language : en
Publisher: John Wiley & Sons
Release Date : 2022-03-29
Atomistic Simulations Of Glasses written by Jincheng Du and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-03-29 with Technology & Engineering categories.
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.
Silicate Glasses And Melts
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Author : Bjorn Mysen
language : en
Publisher: Elsevier
Release Date : 2018-11-27
Silicate Glasses And Melts written by Bjorn Mysen and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-11-27 with Science categories.
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
Fiberglass Science And Technology
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Author : Hong Li
language : en
Publisher: Springer Nature
Release Date : 2021-08-20
Fiberglass Science And Technology written by Hong Li and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-08-20 with Technology & Engineering categories.
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.
Geological Melts
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Author : Daniel R. Neuville
language : en
Publisher: Walter de Gruyter GmbH & Co KG
Release Date : 2022-07-04
Geological Melts written by Daniel R. Neuville and has been published by Walter de Gruyter GmbH & Co KG this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-07-04 with Technology & Engineering categories.
Volume 87 of Reviews in Mineralogy and Geochemistry covers fundamental aspects of the nature of silicate melts and the implications for the systems in which they participate, both technological and natural. The contents of this volume may perhaps best be summarized as structure – properties – dynamics. The volume contains syntheses of short and medium range order, structure-property relationships, and computation-based simulations of melt structure. It continues with analyses of the properties (mechanical, diffusive, thermochemical, redox, nucleation, rheological) of melts. The dynamic behavior of melts in magmatic and volcanic systems, is then treated in the context of their behavior in magma mixing, strain localization, frictional melting, magmatic fragmentation, and hot sintering. Finally, the non-magmatic, extraterrestrial and prehistoric roles of melt and glass are presented in their respective contexts.
Springer Handbook Of Glass
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Author : J. David Musgraves
language : en
Publisher: Springer Nature
Release Date : 2019-11-08
Springer Handbook Of Glass written by J. David Musgraves and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-11-08 with Technology & Engineering categories.
This handbook provides comprehensive treatment of the current state of glass science from the leading experts in the field. Opening with an enlightening contribution on the history of glass, the volume is then divided into eight parts. The first part covers fundamental properties, from the current understanding of the thermodynamics of the amorphous state, kinetics, and linear and nonlinear optical properties through colors, photosensitivity, and chemical durability. The second part provides dedicated chapters on each individual glass type, covering traditional systems like silicates and other oxide systems, as well as novel hybrid amorphous materials and spin glasses. The third part features detailed descriptions of modern characterization techniques for understanding this complex state of matter. The fourth part covers modeling, from first-principles calculations through molecular dynamics simulations, and statistical modeling. The fifth part presents a range of laboratory and industrial glass processing methods. The remaining parts cover a wide and representative range of applications areas from optics and photonics through environment, energy, architecture, and sensing. Written by the leading international experts in the field, the Springer Handbook of Glass represents an invaluable resource for graduate students through academic and industry researchers working in photonics, optoelectronics, materials science, energy, architecture, and more.
Kirk Othmer Concise Encyclopedia Of Chemical Technology 2 Volume Set
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Author : Kirk-Othmer
language : en
Publisher: John Wiley & Sons
Release Date : 2007-07-16
Kirk Othmer Concise Encyclopedia Of Chemical Technology 2 Volume Set written by Kirk-Othmer and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-07-16 with Science categories.
This is an easily-accessible two-volume encyclopedia summarizing all the articles in the main volumes Kirk-Othmer Encyclopedia of Chemical Technology, Fifth Edition organized alphabetically. Written by prominent scholars from industry, academia, and research institutions, the Encyclopedia presents a wide scope of articles on chemical substances, properties, manufacturing, and uses; on industrial processes, unit operations in chemical engineering; and on fundamentals and scientific subjects related to the field.
Biocompatible Glasses
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Author : Juliana Marchi
language : en
Publisher: Springer
Release Date : 2016-11-30
Biocompatible Glasses written by Juliana Marchi and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-11-30 with Technology & Engineering categories.
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.
Trends In Biomaterials
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Author : G. P. Kothiyal
language : en
Publisher: CRC Press
Release Date : 2016-02-24
Trends In Biomaterials written by G. P. Kothiyal and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-02-24 with Medical categories.
Biomaterials research requires the union of materials scientists, engineers, biologists, biomedical doctors, and surgeons. Societal implications have invoked tremendous interest in this area of research in recent years. What started as a search for strong and durable implant materials has now led to path-breaking developments in tissue engineering,