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Author : Xianglong Yuan
Publisher :
ISBN 13 :
Total Pages : pages
Book Rating : 4.:/5 (671 download)
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:
Author : David Michael Zirl
Publisher :
ISBN 13 :
Total Pages : 446 pages
Book Rating : 4.:/5 (551 download)
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:
Author : Jincheng Du
Publisher : John Wiley & Sons
ISBN 13 : 1118940245
Total Pages : 564 pages
Book Rating : 4.1/5 (189 download)
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.
Author : Seung Ho Hahn
Publisher :
ISBN 13 :
Total Pages : pages
Book Rating : 4.:/5 (119 download)
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.
Author : Jincheng Du
Publisher :
ISBN 13 :
Total Pages : pages
Book Rating : 4.:/5 (671 download)
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:
Author : Carlo Massobrio
Publisher : Springer
ISBN 13 : 3319156756
Total Pages : 540 pages
Book Rating : 4.3/5 (191 download)
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.
Author : Laura R. V. Adkins
Publisher :
ISBN 13 :
Total Pages : pages
Book Rating : 4.:/5 (781 download)
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:
Author : Junko Habasaki
Publisher : Springer
ISBN 13 : 3319423916
Total Pages : 614 pages
Book Rating : 4.3/5 (194 download)
Download or read book Dynamics of Glassy, Crystalline and Liquid Ionic Conductors written by Junko Habasaki and published by Springer. This book was released on 2016-10-19 with total page 614 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book discusses the physics of the dynamics of ions in various ionically conducting materials, and applications including electrical energy generation and storage. The experimental techniques for measurements and characterization, molecular dynamics simulations, the theories of ion dynamics, and applications are all addressed by the authors, who are experts in their fields. The experimental techniques of measurement and characterization of dynamics of ions in glassy, crystalline, and liquid ionic conductors are introduced with the dual purpose of introducing the reader to the experimental activities of the field, and preparing the reader to understand the physical quantities derived from experiments. These experimental techniques include calorimetry, conductivity relaxation, nuclear magnetic resonance, light scattering, neutron scattering, and others. Methods of molecular dynamics simulations are introduced to teach the reader to utilize the technique for practical applications to specific problems. The results elucidate the dynamics of ions on some issues that are not accessible by experiments. The properties of ion dynamics in glassy, crystalline and liquid ionic conductors brought forth by experiments and simulations are shown to be universal, i.e. independent of physical and chemical structure of the ionic conductor as long as ion-ion interaction is the dominant factor. Moreover these universal properties of ion dynamics are shown to be isomorphic to other complex interacting systems including the large class of glass-forming materials with or without ionic conductivity.By covering the basic concepts, theories/models, experimental techniques and data, molecular dynamics simulations, and relating them together, Dynamics of Glassy, Crystalline and Liquid Ionic Conductors will be of great interest to many in basic and applied research areas from the broad and diverse communities of condensed matter physicists, chemists, materials scientists and engineers. The book also provides the fundamentals for an introduction to the field and it is written in such a way that can be used for teaching courses either at the undergraduate or graduate level in academic institutions.
Author : Bjorn Mysen
Publisher : Elsevier
ISBN 13 : 0444637095
Total Pages : 722 pages
Book Rating : 4.4/5 (446 download)
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
Author : Kai Yang
Publisher :
ISBN 13 :
Total Pages : 85 pages
Book Rating : 4.:/5 (116 download)
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.
Author : Edmund B. Webb
Publisher :
ISBN 13 :
Total Pages : 262 pages
Book Rating : 4.:/5 (551 download)
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:
Author : Christoph Scherer
Publisher :
ISBN 13 :
Total Pages : 190 pages
Book Rating : 4.:/5 (921 download)
Download or read book Molecular Dynamics Simulations of Silicate and Borate Glasses and Melts written by Christoph Scherer and published by . This book was released on 2015 with total page 190 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Junko Habasaki
Publisher : CRC Press
ISBN 13 : 1000066800
Total Pages : 314 pages
Book Rating : 4.0/5 ( download)
Download or read book Molecular Dynamics of Nanostructures and Nanoionics written by Junko Habasaki and published by CRC Press. This book was released on 2020-11-30 with total page 314 pages. Available in PDF, EPUB and Kindle. Book excerpt: Nanostructured materials with multiple components and complex structures are the current focus of research and are expected to develop further for material designs in many applications in electrochemical, colloidal, medical, pharmaceutical, and several other fields. This book discusses complex nanostructured systems exemplified by nanoporous silicates, spontaneously formed gels from silica-nanocolloidal solutions, and related systems, and examines them using molecular dynamics simulations. Nanoporous materials, nanocolloidal systems, and gels are useful in many applications and can be used in electric devices and storage, and for gas, ion, and drug delivery. The book gives an overview of the history, current status, and frontiers of the field. It also discusses the fundamental aspects related to the common behaviors of some of these systems and common analytical methods to treat them.
Author : Khagendra Baral
Publisher :
ISBN 13 :
Total Pages : 174 pages
Book Rating : 4.:/5 (129 download)
Download or read book Hydrolysis and Aqueous Corrosion of Silicate and Aluminosilicate Glasses Via Ab Initio Molecular Dynamics Simulation written by Khagendra Baral and published by . This book was released on 2021 with total page 174 pages. Available in PDF, EPUB and Kindle. Book excerpt: Hydrolysis and aqueous corrosion of glass is a complex and puzzling phenomenon. Although many endeavors have been made to investigate corrosion in glass, it is still an open question with many unanswered fundamental issues. To explore the hydrolysis mechanism in glasses and provide new insights into their corrosion, single and mixed alkali ions doped silicate and aluminosilicate bulk glasses are simulated using ab initio molecular dynamics (AIMD). The atomic origin of the hydrolysis reaction is analyzed, and its effects on the structural, electronic, mechanical, and optical properties of the studied glasses are explored. A complete picture of interatomic bonding and charge transfer in the hydrated models is depicted and compared with dry models. A novel quantum mechanical parameter, total bond order (TBO), is introduced to characterize the internal cohesion and strength of the simulated glasses. Water in glass remains as molecular water H2O and dissociated water OH. The ionized water attacks the silicate and aluminosilicate framework and depolymerizes it, producing Si-OH and Al-OH. The small amount of water in silicate glass enhances its mechanical strength while excess water deteriorates it. The aqueous corrosion on a surface is investigated, further simulating the glass-water interface models of aluminosilicate glasses using AIMD. The local short- and intermediate-range order properties embedded in pair distribution function, coordination number, bond-angle, and bond-length distribution are analyzed in detail to delineate subtle variation caused due to hydrolysis. The calculated interatomic bonding and charge transfer are compared and contrasted in the bulk, surface, and interface models. The TBO is used to analyze the effect of hydrolysis on the internal cohesion of studied glasses. Furthermore, the aqueous corrosion effects of Na/K-Cl salts on aluminosilicate glass surfaces are explored. The hydrolysis increases with the increasing concentration of salts, and KCl is more detrimental to the glass network than NaCl. The results presented here provide new insight to understand the aqueous corrosion of glass surfaces and help design mechanically strong and durable glasses.
Author :
Publisher :
ISBN 13 :
Total Pages : 3 pages
Book Rating : 4.:/5 (685 download)
Download or read book Multicomponent Glass Surfaces written by and published by . This book was released on 1993 with total page 3 pages. Available in PDF, EPUB and Kindle. Book excerpt: The intent of the research is to study the compositions and surface structure of complex multicomponent silicate glasses and the effect that these surfaces have on adsorption behavior, thin film formation, and adhesion. Classical molecular dynamics (MD) simulations, quantum molecular dynamics simulations using the Car-Parrinello (CP) MD technique, and XPS and UHV-AFM Force-Distance (FD) experiments are being used in this program.
Author : Edmund B. Webb
Publisher :
ISBN 13 :
Total Pages : 131 pages
Book Rating : 4.:/5 (458 download)
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:
Author : Zegao Liu
Publisher :
ISBN 13 :
Total Pages : 51 pages
Book Rating : 4.:/5 (19 download)
Download or read book A Computational Study of Glass-forming Ability and Relaxation in Silicate Glasses written by Zegao Liu and published by . This book was released on 2018 with total page 51 pages. Available in PDF, EPUB and Kindle. Book excerpt: This thesis summarizes a collection of computational studies on glass relaxation and glass-forming ability using the methodology of molecular dynamic simulation and topological constraint theory. As out-of-equilibrium materials, glasses continually tend to relax toward the metastable supercooled liquid state. Glass relaxation can result in a non-reversible glass transition upon a cooling/reheating cycle. With the help of molecular dynamic simulation, we present a novel methodology combining thermal cycles and inherent configuration analysis to investigate the features of relaxation and glass transition reversibility. By considering three archetypical silicate glasses, viz., silica, sodium silicate, and calcium aluminosilicate, we show that, for all the glasses considered herein, the enthalpy relaxation can be well described by mode-coupling theory.[1] Further, we demonstrate the existence of a decoupling between enthalpy and volume relaxation and show that enthalpy relaxation results in a non-reversible glass transition--the degree of non-reversibility being strongly system-specific. In addition to glass relaxation, we also investigate the narrow glass-forming ability window of calcium silicate glass which exhibits an interesting connection with the average number of constraints. By performing molecular dynamic simulations on calcium silicate glasses with a series of CaO composition, we compute the number of constraints as a function of CaO composition and illustrate the strong dependence between glass-forming ability and the rigidity of glass network.
