Molecular Dynamics Modeling Of Silica

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Molecular Dynamics Simulation

Author : J. M. Haile
Publisher : Wiley-Interscience
ISBN 13 : 9780471184393
Total Pages : 0 pages
Book Rating : 4.1/5 (843 download)

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Book Synopsis Molecular Dynamics Simulation by : J. M. Haile

Download or read book Molecular Dynamics Simulation written by J. M. Haile and published by Wiley-Interscience. This book was released on 1997-03-14 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Provides a lot of reading pleasure and many new insights." -Journal of Molecular Structure "This is the most entertaining, stimulating and useful book which can be thoroughly recommended to anyone with an interest in computer simulation." -Contemporary Physics "A very useful introduction . . . more interesting to read than the often dry equation-based texts." -Journal of the American Chemical Society Written especially for the novice, Molecular Dynamics Simulation demonstrates how molecular dynamics simulations work and how to perform them, focusing on how to devise a model for specific molecules and then how to simulate their movements using a computer. This book provides a collection of methods that until now have been scattered through the literature of the last 25 years. It reviews elements of sampling theory and discusses how modern notions of chaos and nonlinear dynamics explain the workings of molecular dynamics. Stresses easy-to-use molecules * Provides sample calculations and figures * Includes four complete FORTRAN codes

Adsorption on Silica Surfaces

Author : Eugene Papirer
Publisher : CRC Press
ISBN 13 : 9780824700034
Total Pages : 784 pages
Book Rating : 4.7/5 ( download)

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Book Synopsis Adsorption on Silica Surfaces by : Eugene Papirer

Download or read book Adsorption on Silica Surfaces written by Eugene Papirer and published by CRC Press. This book was released on 2000-04-05 with total page 784 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Progresses from theoretical issues to applications. Contains a historical overview, in-depth considerations of various scenarios of silica adsorption, and results from the latest research. Invaluable for broad coverage of the expanding field of silica research."

Membrane Materials for Gas and Separation

Author : Yuri Yampolskii
Publisher : John Wiley & Sons
ISBN 13 : 1119112710
Total Pages : 122 pages
Book Rating : 4.1/5 (191 download)

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Book Synopsis Membrane Materials for Gas and Separation by : Yuri Yampolskii

Download or read book Membrane Materials for Gas and Separation written by Yuri Yampolskii and published by John Wiley & Sons. This book was released on 2017-03-20 with total page 122 pages. Available in PDF, EPUB and Kindle. Book excerpt: Si containing polymers have been instrumental in the development of membrane gas separation practices since the early 1970s. Their function is to provide a selective barrier for different molecular species, where selection takes place either on the basis of size or on the basis of physical interactions or both. Combines membrane science, organosilicon chemistry, polymer science, materials science, and physical chemistry Only book to consider polymerization chemistry and synthesis of Si-containing polymers (both glassy and rubbery), and their role as membrane materials Membrane operations present environmental benefits such as reduced waste, and recovered/recycled valuable raw materials that are currently lost to fuel or to flares

Industrial Applications of Molecular Simulations

Author : Marc Meunier
Publisher : CRC Press
ISBN 13 : 1439861021
Total Pages : 413 pages
Book Rating : 4.4/5 (398 download)

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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

Applied Nanoindentation in Advanced Materials

Author : Atul Tiwari
Publisher : John Wiley & Sons
ISBN 13 : 1119084490
Total Pages : 704 pages
Book Rating : 4.1/5 (19 download)

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Book Synopsis Applied Nanoindentation in Advanced Materials by : Atul Tiwari

Download or read book Applied Nanoindentation in Advanced Materials written by Atul Tiwari and published by John Wiley & Sons. This book was released on 2017-10-30 with total page 704 pages. Available in PDF, EPUB and Kindle. Book excerpt: Research in the area of nanoindentation has gained significant momentum in recent years, but there are very few books currently available which can educate researchers on the application aspects of this technique in various areas of materials science. Applied Nanoindentation in Advanced Materials addresses this need and is a comprehensive, self-contained reference covering applied aspects of nanoindentation in advanced materials. With contributions from leading researchers in the field, this book is divided into three parts. Part one covers innovations and analysis, and parts two and three examine the application and evaluation of soft and ceramic-like materials respectively. Key features: A one stop solution for scholars and researchers to learn applied aspects of nanoindentation Contains contributions from leading researchers in the field Includes the analysis of key properties that can be studied using the nanoindentation technique Covers recent innovations Includes worked examples Applied Nanoindentation in Advanced Materials is an ideal reference for researchers and practitioners working in the areas of nanotechnology and nanomechanics, and is also a useful source of information for graduate students in mechanical and materials engineering, and chemistry. This book also contains a wealth of information for scientists and engineers interested in mathematical modelling and simulations related to nanoindentation testing and analysis.

Atomistic Modeling of Materials Failure

Author : Markus J. Buehler
Publisher : Springer Science & Business Media
ISBN 13 : 0387764267
Total Pages : 547 pages
Book Rating : 4.3/5 (877 download)

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Book Synopsis Atomistic Modeling of Materials Failure by : Markus J. Buehler

Download or read book Atomistic Modeling of Materials Failure written by Markus J. Buehler and published by Springer Science & Business Media. This book was released on 2008-08-07 with total page 547 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is an introduction to molecular and atomistic modeling techniques applied to fracture and deformation of solids, focusing on a variety of brittle, ductile, geometrically confined and biological materials. The overview includes computational methods and techniques operating at the atomic scale, and describes how these techniques can be used to model cracks and other deformation mechanisms. The book aims to make new molecular modeling techniques available to a wider community.

Dynamics of Glassy, Crystalline and Liquid Ionic Conductors

Author : Junko Habasaki
Publisher : Springer
ISBN 13 : 3319423916
Total Pages : 614 pages
Book Rating : 4.3/5 (194 download)

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Book Synopsis Dynamics of Glassy, Crystalline and Liquid Ionic Conductors by : Junko Habasaki

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.

Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs

Author : Sumit Sharma
Publisher : Elsevier
ISBN 13 : 0128169559
Total Pages : 368 pages
Book Rating : 4.1/5 (281 download)

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Book Synopsis Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs by : Sumit Sharma

Download or read book Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs written by Sumit Sharma and published by Elsevier. This book was released on 2019-08-09 with total page 368 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs presents the three major software packages used for the molecular dynamics simulation of nanocomposites. The book explains, in detail, how to use each of these packages, also providing real-world examples that show when each should be used. The latter two of these are open-source codes which can be used for modeling at no cost. Several case studies how each software package is used to predict various properties of nanocomposites, including metal-matrix, polymer-matrix and ceramic-matrix based nanocomposites. Properties explored include mechanical, thermal, optical and electrical properties. This is the first book that explores methodologies for using Materials Studio, Lammps and Gromacs in the same place. It will be beneficial for students, researchers and scientists working in the field of molecular dynamics simulation. - Gives a detailed explanation of basic commands and modules of Materials Studio, Lammps and Gromacs - Shows how Materials Studio, Lammps and Gromacs predict mechanical, thermal, electrical and optical properties of nanocomposites - Uses case studies to show which software should be used to solve a variety of nanoscale modeling problems

The Art of Molecular Dynamics Simulation

Author : D. C. Rapaport
Publisher : Cambridge University Press
ISBN 13 : 9780521825689
Total Pages : 568 pages
Book Rating : 4.8/5 (256 download)

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Book Synopsis The Art of Molecular Dynamics Simulation by : D. C. Rapaport

Download or read book The Art of Molecular Dynamics Simulation written by D. C. Rapaport and published by Cambridge University Press. This book was released on 2004-04 with total page 568 pages. Available in PDF, EPUB and Kindle. Book excerpt: First time paperback of successful physics monograph. Copyright © Libri GmbH. All rights reserved.

Amorphous Insulators and Semiconductors

Author : M.F. Thorpe
Publisher : Springer Science & Business Media
ISBN 13 : 9780792344049
Total Pages : 544 pages
Book Rating : 4.3/5 (44 download)

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Book Synopsis Amorphous Insulators and Semiconductors by : M.F. Thorpe

Download or read book Amorphous Insulators and Semiconductors written by M.F. Thorpe and published by Springer Science & Business Media. This book was released on 1997-01-31 with total page 544 pages. Available in PDF, EPUB and Kindle. Book excerpt: The aim of this NATO ASI has been to present an up-to-date overview of current areas of interest in amorphous materials. In order to limit the material to a manageable amount, the meeting was concerned exclusively with insulating and semiconducting materials. The lectures and seminars fill the gap between graduate courses and research seminars. The lecturers and seminar speakers were chosen as experts in their respective areas and the lectures and seminars that were given are presented in this volume. During the first week of the meeting. an emphasis was placed on introductory lectures, mainly associated with questions relating to the glass-formation and the structure of glasses. The second week focused more on research seminars. Each day of the meeting. about four posters were presented during the coffee breaks, and these formed an important focus for discussions. The posters are not reproduced in this volume as the editors wanted to have only larger contributions to make this volume more coherent. This volume is organized into four sections, starting with general considerations of the glass forming ability and techniques for the preparation of different kinds of glasses.

Principles of Condensed Matter Physics

Author : P. M. Chaikin
Publisher : Cambridge University Press
ISBN 13 : 1139643053
Total Pages : 724 pages
Book Rating : 4.1/5 (396 download)

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Book Synopsis Principles of Condensed Matter Physics by : P. M. Chaikin

Download or read book Principles of Condensed Matter Physics written by P. M. Chaikin and published by Cambridge University Press. This book was released on 2000-09-28 with total page 724 pages. Available in PDF, EPUB and Kindle. Book excerpt: Now in paperback, this book provides an overview of the physics of condensed matter systems. Assuming a familiarity with the basics of quantum mechanics and statistical mechanics, the book establishes a general framework for describing condensed phases of matter, based on symmetries and conservation laws. It explores the role of spatial dimensionality and microscopic interactions in determining the nature of phase transitions, as well as discussing the structure and properties of materials with different symmetries. Particular attention is given to critical phenomena and renormalization group methods. The properties of liquids, liquid crystals, quasicrystals, crystalline solids, magnetically ordered systems and amorphous solids are investigated in terms of their symmetry, generalised rigidity, hydrodynamics and topological defect structure. In addition to serving as a course text, this book is an essential reference for students and researchers in physics, applied physics, chemistry, materials science and engineering, who are interested in modern condensed matter physics.

Nanoporous Materials: Science And Engineering

Author : G Q Max Lu
Publisher : World Scientific
ISBN 13 : 178326179X
Total Pages : 911 pages
Book Rating : 4.7/5 (832 download)

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Book Synopsis Nanoporous Materials: Science And Engineering by : G Q Max Lu

Download or read book Nanoporous Materials: Science And Engineering written by G Q Max Lu and published by World Scientific. This book was released on 2004-11-22 with total page 911 pages. Available in PDF, EPUB and Kindle. Book excerpt: Porous materials are of scientific and technological importance because of the presence of voids of controllable dimensions at the atomic, molecular, and nanometer scales, enabling them to discriminate and interact with molecules and clusters. Interestingly the big deal about this class of materials is about the “nothingness” within — the pore space. International Union of Pure and Applied Chemistry (IUPAC) classifies porous materials into three categories — micropores of less than 2 nm in diameter, mesopores between 2 and 50 nm, and macropores of greater than 50 nm. In this book, nanoporous materials are defined as those porous materials with pore diameters less than 100 nm.Over the last decade, there has been an ever increasing interest and research effort in the synthesis, characterization, functionalization, molecular modeling and design of nanoporous materials. The main challenges in research include the fundamental understanding of structure-property relations and tailor-design of nanostructures for specific properties and applications. Research efforts in this field have been driven by the rapid growing emerging applications such as biosensor, drug delivery, gas separation, energy storage and fuel cell technology, nanocatalysis and photonics. These applications offer exciting new opportunities for scientists to develop new strategies and techniques for the synthesis and applications of these materials.This book provides a series of systematic reviews of the recent developments in nanoporous materials. It covers the following topics: (1) synthesis, processing, characterization and property evaluation; (2) functionalization by physical and/or chemical treatments; (3) experimental and computational studies on fundamental properties, such as catalytic effects, transport and adsorption, molecular sieving and biosorption; (4) applications, including photonic devices, catalysis, environmental pollution control, biological molecules separation and isolation, sensors, membranes, hydrogen and energy storage, etc./a

Advances in Molecular Dynamics Simulations Research

Author : Steffen Köhler
Publisher : Nova Science Publishers
ISBN 13 : 9781536194661
Total Pages : 0 pages
Book Rating : 4.1/5 (946 download)

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Book Synopsis Advances in Molecular Dynamics Simulations Research by : Steffen Köhler

Download or read book Advances in Molecular Dynamics Simulations Research written by Steffen Köhler and published by Nova Science Publishers. This book was released on 2021 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: "This work presents three chapters, each of which detail a recent advancement in the field of molecular dynamics simulations research. Chapter One describes the molecular dynamics method to simulate the transport processes in nanofluids and the molecular dynamics simulation of transport processes in confined conditions and in nanochannels in particular. Chapter Two provides a comprehensive review on the investigations into the nanoscopic deformation mechanisms of silicon carbide (SiC) and potassium dihydrogen phosphate (KDP) crystals using molecular dynamics simulations under various mechanical loading conditions. Chapter Three reports the effects of pressures applied during rapid solidification of local structures formed in the glassy NiTi alloy based on molecular dynamics simulation results"--

Micro-Cutting

Author : Dehong Huo
Publisher : John Wiley & Sons
ISBN 13 : 1118536614
Total Pages : 384 pages
Book Rating : 4.1/5 (185 download)

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Book Synopsis Micro-Cutting by : Dehong Huo

Download or read book Micro-Cutting written by Dehong Huo and published by John Wiley & Sons. This book was released on 2013-07-30 with total page 384 pages. Available in PDF, EPUB and Kindle. Book excerpt: Micro-Cutting: Fundamentals and Applications comprehensively covers the state of the art research and engineering practice in micro/nano cutting: an area which is becoming increasingly important, especially in modern micro-manufacturing, ultraprecision manufacturing and high value manufacturing. This book provides basic theory, design and analysis of micro-toolings and machines, modelling methods and techniques, and integrated approaches for micro-cutting. The fundamental characteristics, modelling, simulation and optimization of micro/nano cutting processes are emphasized with particular reference to the predictabilty, producibility, repeatability and productivity of manufacturing at micro and nano scales. The fundamentals of micro/nano cutting are applied to a variety of machining processes including diamond turning, micromilling, micro/nano grinding/polishing, ultraprecision machining, and the design and implementation of micro/nano cutting process chains and micromachining systems. Key features • Contains contributions from leading global experts • Covers the fundamental theory of micro-cutting • Presents applications in a variety of machining processes • Includes examples of how to implement and apply micro-cutting for precision and micro-manufacturing Micro-Cutting: Fundamentals and Applications is an ideal reference for manufacturing engineers, production supervisors, tooling engineers, planning and application engineers, as well as machine tool designers. It is also a suitable textbook for postgraduate students in the areas of micro-manufacturing, micro-engineering and advanced manufacturing methods.

Colloidal Silica

Author : Horacio E. Bergna
Publisher : CRC Press
ISBN 13 : 1420028707
Total Pages : 926 pages
Book Rating : 4.4/5 (2 download)

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Book Synopsis Colloidal Silica by : Horacio E. Bergna

Download or read book Colloidal Silica written by Horacio E. Bergna and published by CRC Press. This book was released on 2005-12-19 with total page 926 pages. Available in PDF, EPUB and Kindle. Book excerpt: In spite of the apparent simplicity of silica's composition and structure, scientists are still investigating fundamental questions regarding the formation, constitution, and behavior of colloidal silica systems. Colloidal Silica: Fundamentals and Applications introduces new information on colloid science related to silica chemistry as well

Molecular Hydrodynamics

Author : Jean Pierre Boon
Publisher : Courier Corporation
ISBN 13 : 9780486669496
Total Pages : 452 pages
Book Rating : 4.6/5 (694 download)

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Book Synopsis Molecular Hydrodynamics by : Jean Pierre Boon

Download or read book Molecular Hydrodynamics written by Jean Pierre Boon and published by Courier Corporation. This book was released on 1991-01-01 with total page 452 pages. Available in PDF, EPUB and Kindle. Book excerpt: A graduate level introduction to the theory and applications of time correlation functions and the molecular theory of fluid dynamics. "Quite well organized . . . the literature coverage is impressive." — Physics Today. 110 illustrations.

Modeling in Membranes and Membrane-Based Processes

Author : Anirban Roy
Publisher : John Wiley & Sons
ISBN 13 : 1119536065
Total Pages : 412 pages
Book Rating : 4.1/5 (195 download)

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Book Synopsis Modeling in Membranes and Membrane-Based Processes by : Anirban Roy

Download or read book Modeling in Membranes and Membrane-Based Processes written by Anirban Roy and published by John Wiley & Sons. This book was released on 2020-04-07 with total page 412 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book Modeling in Membranes and Membrane-Based Processes is based on the idea of developing a reference which will cover most relevant and “state-of-the-art” approaches in membrane modeling. This book explores almost every major aspect of modeling and the techniques applied in membrane separation studies and applications. This includes first principle-based models, thermodynamics models, computational fluid dynamics simulations, molecular dynamics simulations, and artificial intelligence-based modeling for membrane separation processes. These models have been discussed in light of various applications ranging from desalination to gas separation. In addition, this breakthrough new volume covers the fundamentals of polymer membrane pore formation mechanisms, covering not only a wide range of modeling techniques, but also has various facets of membrane-based applications. Thus, this book can be an excellent source for a holistic perspective on membranes in general, as well as a comprehensive and valuable reference work. Whether a veteran engineer in the field or lab or a student in chemical or process engineering, this latest volume in the “Advances in Membrane Processes” is a must-have, along with the first book in the series, Membrane Processes, also available from Wiley-Scrivener.