Molecular Dynamics Simulations Of Molecules Under Confined Geometry

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Molecular Dynamics

Author : Perla Balbuena
Publisher : Elsevier
ISBN 13 : 0080536840
Total Pages : 971 pages
Book Rating : 4.0/5 (85 download)

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Book Synopsis Molecular Dynamics by : Perla Balbuena

Download or read book Molecular Dynamics written by Perla Balbuena and published by Elsevier. This book was released on 1999-04-22 with total page 971 pages. Available in PDF, EPUB and Kindle. Book excerpt: The latest developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science and engineering. Molecular simulations include a broad range of methodologies such as Monte Carlo, Brownian dynamics, lattice dynamics, and molecular dynamics (MD).Features of this book:• Presents advances in methodologies, introduces quantum methods and lists new techniques for classical MD• Deals with complex systems: biomolecules, aqueous solutions, ice and clathrates, liquid crystals, polymers• Provides chemical reactions, interfaces, catalysis, surface phenomena and solidsAlthough the book is not formally divided into methods and applications, the chapters are arranged starting with those that discuss new algorithms, methods and techniques, followed by several important applications.

Dynamics in Geometrical Confinement

Author : Friedrich Kremer
Publisher : Springer
ISBN 13 : 3319061003
Total Pages : 365 pages
Book Rating : 4.3/5 (19 download)

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Book Synopsis Dynamics in Geometrical Confinement by : Friedrich Kremer

Download or read book Dynamics in Geometrical Confinement written by Friedrich Kremer and published by Springer. This book was released on 2014-06-03 with total page 365 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book describes the dynamics of low molecular weight and polymeric molecules when they are constrained under conditions of geometrical confinement. It covers geometrical confinement in different dimensionalities: (i) in nanometer thin layers or self supporting films (1-dimensional confinement) (ii) in pores or tubes with nanometric diameters (2-dimensional confinement) (iii) as micelles embedded in matrices (3-dimensional) or as nanodroplets. The dynamics under such conditions have been a much discussed and central topic in the focus of intense worldwide research activities within the last two decades. The present book discusses how the resulting molecular mobility is influenced by the subtle counterbalance between surface effects (typically slowing down molecular dynamics through attractive guest/host interactions) and confinement effects (typically increasing the mobility). It also explains how these influences can be modified and tuned, e.g. through appropriate surface coatings, film thicknesses or pore diameters. "Dynamics in Confinement" sums up the present state-of-the-art and introduces to the analytical methods of choice for the study of dynamics in nanometer-scale confinement.

Adsorption and Diffusion

Author : Hellmut G. Karge
Publisher : Springer Science & Business Media
ISBN 13 : 3540739661
Total Pages : 411 pages
Book Rating : 4.5/5 (47 download)

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Book Synopsis Adsorption and Diffusion by : Hellmut G. Karge

Download or read book Adsorption and Diffusion written by Hellmut G. Karge and published by Springer Science & Business Media. This book was released on 2008-06-17 with total page 411 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Molecular Sieves - Science and Technology" covers, in a comprehensive manner, the science and technology of zeolites and all related microporous and mesoporous materials. The contributions are grouped together topically in such a way that each volume deals with a specific sub-field. Volume 7 treats fundamentals and analyses of adsorption and diffusion in zeolites including single-file diffusion. Various methods of measuring adsorption and diffusion are described and discussed.

Metasomatism and the Chemical Transformation of Rock

Author : Daniel Harlov
Publisher : Springer Science & Business Media
ISBN 13 : 3642283934
Total Pages : 804 pages
Book Rating : 4.6/5 (422 download)

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Book Synopsis Metasomatism and the Chemical Transformation of Rock by : Daniel Harlov

Download or read book Metasomatism and the Chemical Transformation of Rock written by Daniel Harlov and published by Springer Science & Business Media. This book was released on 2012-08-14 with total page 804 pages. Available in PDF, EPUB and Kindle. Book excerpt: Fluid-aided mass transfer and subsequent mineral re-equilibration are the two defining features of metasomatism and must be present in order for metamorphism to occur. Coupled with igneous and tectonic processes, metasomatism has played a major role in the formation of the Earth’s continental and oceanic crust and lithospheric mantle as well as in their evolution and subsequent stabilization. Metasomatic processes can include ore mineralization, metasomatically induced alteration of oceanic lithosphere, mass transport in and alteration of subducted oceanic crust and overlying mantle wedge, which has subsequent implications regarding mass transport, fluid flow, and volatile storage in the lithospheric mantle overall, as well as both regional and localized crustal metamorphism. Metasomatic alteration of accessory minerals such as zircon or monazite can allow for the dating of metasomatic events as well as give additional information regarding the chemistry of the fluids responsible. Lastly present day movement of fluids in both the lithospheric mantle and deep to mid crust can be observed utilizing geophysical resources such as electrical resistivity and seismic data. Such observations help to further clarify the picture of actual metasomatic processes as inferred from basic petrographic, mineralogical, and geochemical data. The goal of this volume is to bring together a diverse group of geologists, each of whose specialities and long range experience regarding one or more aspects of metasomatism during geologic processes, should allow them to contribute to a series of review chapters, which outline the basis of our current understanding of how metasomatism influences and helps to control both the evolution and stability of the crust and lithospheric mantle.

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

Nonequilibrium Molecular Dynamics

Author : Billy D. Todd
Publisher : Cambridge University Press
ISBN 13 : 0521190096
Total Pages : 371 pages
Book Rating : 4.5/5 (211 download)

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Book Synopsis Nonequilibrium Molecular Dynamics by : Billy D. Todd

Download or read book Nonequilibrium Molecular Dynamics written by Billy D. Todd and published by Cambridge University Press. This book was released on 2017-03-10 with total page 371 pages. Available in PDF, EPUB and Kindle. Book excerpt: This coherent collection of theory, algorithms, and illustrative results presents the field of nonequilibrium molecular dynamics in detail.

Supercooled Liquids

Author : John T. Fourkas
Publisher :
ISBN 13 :
Total Pages : 376 pages
Book Rating : 4.3/5 (91 download)

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Book Synopsis Supercooled Liquids by : John T. Fourkas

Download or read book Supercooled Liquids written by John T. Fourkas and published by . This book was released on 1997 with total page 376 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents some of the most exciting recent work on supercooled liquids. Topics include domain models of supercooled liquids, inhomogeneity and polymorphism, and Mode-Coupling Theory and its applications. It provides in-depth coverage of supercooled water and of the connections between supercooled liquids and the conformational dynamics of proteins. The introduction includes a detailed discussion of terminology, major problems, and leading theoretical and experimental approaches.

Hydrogen Bond Networks

Author : M.C. Bellissent-Funel
Publisher : Springer Science & Business Media
ISBN 13 : 9401583323
Total Pages : 564 pages
Book Rating : 4.4/5 (15 download)

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Book Synopsis Hydrogen Bond Networks by : M.C. Bellissent-Funel

Download or read book Hydrogen Bond Networks written by M.C. Bellissent-Funel and published by Springer Science & Business Media. This book was released on 2013-04-17 with total page 564 pages. Available in PDF, EPUB and Kindle. Book excerpt: The almost universal presence of water in our everyday lives and the very `common' nature of its presence and properties possibly deflects attention from the fact that it has a number of very unusual characteristics which, furthermore, are found to be extremely sensitive to physical parameters, chemical environment and other influences. Hydrogen-bonding effects, too, are not restricted to water, so it is necessary to investigate other systems as well, in order to understand the characteristics in a wider context. Hydrogen Bond Networks reflects the diversity and relevance of water in subjects ranging from the fundamentals of condensed matter physics, through aspects of chemical reactivity to structure and function in biological systems.

Electronic Structure

Author : Richard M. Martin
Publisher : Cambridge University Press
ISBN 13 : 1108657478
Total Pages : 791 pages
Book Rating : 4.1/5 (86 download)

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Book Synopsis Electronic Structure by : Richard M. Martin

Download or read book Electronic Structure written by Richard M. Martin and published by Cambridge University Press. This book was released on 2020-08-27 with total page 791 pages. Available in PDF, EPUB and Kindle. Book excerpt: The study of electronic structure of materials is at a momentous stage, with new computational methods and advances in basic theory. Many properties of materials can be determined from the fundamental equations, and electronic structure theory is now an integral part of research in physics, chemistry, materials science and other fields. This book provides a unified exposition of the theory and methods, with emphasis on understanding each essential component. New in the second edition are recent advances in density functional theory, an introduction to Berry phases and topological insulators explained in terms of elementary band theory, and many new examples of applications. Graduate students and research scientists will find careful explanations with references to original papers, pertinent reviews, and accessible books. Each chapter includes a short list of the most relevant works and exercises that reveal salient points and challenge the reader.

21st Century Nanoscience

Author : Klaus D. Sattler
Publisher : CRC Press
ISBN 13 : 1351260553
Total Pages : 4153 pages
Book Rating : 4.3/5 (512 download)

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Book Synopsis 21st Century Nanoscience by : Klaus D. Sattler

Download or read book 21st Century Nanoscience written by Klaus D. Sattler and published by CRC Press. This book was released on 2022-01-18 with total page 4153 pages. Available in PDF, EPUB and Kindle. Book excerpt: This 21st Century Nanoscience Handbook will be the most comprehensive, up-to-date large reference work for the field of nanoscience. Handbook of Nanophysics, by the same editor, published in the fall of 2010, was embraced as the first comprehensive reference to consider both fundamental and applied aspects of nanophysics. This follow-up project has been conceived as a necessary expansion and full update that considers the significant advances made in the field since 2010. It goes well beyond the physics as warranted by recent developments in the field. Key Features: Provides the most comprehensive, up-to-date large reference work for the field. Chapters written by international experts in the field. Emphasises presentation and real results and applications. This handbook distinguishes itself from other works by its breadth of coverage, readability and timely topics. The intended readership is very broad, from students and instructors to engineers, physicists, chemists, biologists, biomedical researchers, industry professionals, governmental scientists, and others whose work is impacted by nanotechnology. It will be an indispensable resource in academic, government, and industry libraries worldwide. The fields impacted by nanoscience extend from materials science and engineering to biotechnology, biomedical engineering, medicine, electrical engineering, pharmaceutical science, computer technology, aerospace engineering, mechanical engineering, food science, and beyond.

Computational Methods in Surface and Colloid Science

Author : Malgorzata Borowko
Publisher : CRC Press
ISBN 13 : 0429524838
Total Pages : 760 pages
Book Rating : 4.4/5 (295 download)

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Book Synopsis Computational Methods in Surface and Colloid Science by : Malgorzata Borowko

Download or read book Computational Methods in Surface and Colloid Science written by Malgorzata Borowko and published by CRC Press. This book was released on 2019-04-23 with total page 760 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume presents computer simulation methods and mathematical modelling of physical processes used in surface science research. It offers in-depth analysis of advanced theoretical approaches to behaviours of fluids in contact with porous, semiporous and nonporous solid surfaces. The book also explores interfacial systems for a wide variety of p

Molecular Simulation on Cement-Based Materials

Author : Dongshuai Hou
Publisher : Springer Nature
ISBN 13 : 9811387117
Total Pages : 205 pages
Book Rating : 4.8/5 (113 download)

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Book Synopsis Molecular Simulation on Cement-Based Materials by : Dongshuai Hou

Download or read book Molecular Simulation on Cement-Based Materials written by Dongshuai Hou and published by Springer Nature. This book was released on 2019-09-26 with total page 205 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents a number of studies on the molecular dynamics of cement-based materials. It introduces a practical molecular model of cement-hydrate, delineates the relationship between molecular structure and nanoscale properties, reveals the transport mechanism of cement-hydrate, and provides useful methods for material design. Based on the molecular model presented here, the book subsequently sheds light on nanotechnology applications in the design of construction and building materials. As such, it offers a valuable asset for researchers, scientists, and engineers in the field of construction and building materials.

Phase Behavior of Two-Dimensional Water Confined in Graphene Nanocapillaries

Author : YinBo Zhu
Publisher : Springer Nature
ISBN 13 : 9811579571
Total Pages : 128 pages
Book Rating : 4.8/5 (115 download)

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Book Synopsis Phase Behavior of Two-Dimensional Water Confined in Graphene Nanocapillaries by : YinBo Zhu

Download or read book Phase Behavior of Two-Dimensional Water Confined in Graphene Nanocapillaries written by YinBo Zhu and published by Springer Nature. This book was released on 2020-10-07 with total page 128 pages. Available in PDF, EPUB and Kindle. Book excerpt: In this book, the authors use molecular dynamics simulations to conduct a comprehensive study of the compression/superheating limit and phase transition of 2D (monolayer, bilayer, and trilayer) water/ice constrained in graphene nanocapillaries. When subjected to nanoscale confinement and under ultrahigh pressure, water and ice behave quite differently than their bulk counterparts, partly because the van der Waals pressure can spark a water-to-ice transformation, known as the metastability limit of two-dimensional (2D) liquids. From a mechanical standpoint, this liquid-to-solid transformation characterizes the compression limit (or metastability limit) of 2D water. The findings presented here could help us to better understand the phase behavior of 2D confined water/ice.

High Performance Networking, Computing, and Communication Systems

Author : Yanwen Wu
Publisher : Springer
ISBN 13 : 3642250025
Total Pages : 630 pages
Book Rating : 4.6/5 (422 download)

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Book Synopsis High Performance Networking, Computing, and Communication Systems by : Yanwen Wu

Download or read book High Performance Networking, Computing, and Communication Systems written by Yanwen Wu and published by Springer. This book was released on 2011-10-22 with total page 630 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book constitutes the refereed post-proceedings of the Second International Conference on High Performance Networking, Computing, and Communication systems, ICHCC 2011, held in Singapore in May 2011. The conference was held together with the Second International Conference on Theoretical and Mathematical Foundations of Computer Science, ICTMF 2011, which proceedings are published in CCIS 164. The 84 revised selected papers presented were carefully reviewed and selected for inclusion in the book. The topics covered range from computational science, engineering and technology to digital signal processing, and computational biology to game theory, and other related topices.

A Guide to Monte Carlo Simulations in Statistical Physics

Author : David P. Landau
Publisher : Cambridge University Press
ISBN 13 : 1316062635
Total Pages : 539 pages
Book Rating : 4.3/5 (16 download)

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Book Synopsis A Guide to Monte Carlo Simulations in Statistical Physics by : David P. Landau

Download or read book A Guide to Monte Carlo Simulations in Statistical Physics written by David P. Landau and published by Cambridge University Press. This book was released on 2014-11-13 with total page 539 pages. Available in PDF, EPUB and Kindle. Book excerpt: Dealing with all aspects of Monte Carlo simulation of complex physical systems encountered in condensed-matter physics and statistical mechanics, this book provides an introduction to computer simulations in physics. This fourth edition contains extensive new material describing numerous powerful algorithms not covered in previous editions, in some cases representing new developments that have only recently appeared. Older methodologies whose impact was previously unclear or unappreciated are also introduced, in addition to many small revisions that bring the text and cited literature up to date. This edition also introduces the use of petascale computing facilities in the Monte Carlo arena. Throughout the book there are many applications, examples, recipes, case studies, and exercises to help the reader understand the material. It is ideal for graduate students and researchers, both in academia and industry, who want to learn techniques that have become a third tool of physical science, complementing experiment and analytical theory.

Monte Carlo and Quasi-Monte Carlo Methods in Scientific Computing

Author : Harald Niederreiter
Publisher : Springer Science & Business Media
ISBN 13 : 1461225523
Total Pages : 391 pages
Book Rating : 4.4/5 (612 download)

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Book Synopsis Monte Carlo and Quasi-Monte Carlo Methods in Scientific Computing by : Harald Niederreiter

Download or read book Monte Carlo and Quasi-Monte Carlo Methods in Scientific Computing written by Harald Niederreiter and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 391 pages. Available in PDF, EPUB and Kindle. Book excerpt: Scientists and engineers are increasingly making use of simulation methods to solve problems which are insoluble by analytical techniques. Monte Carlo methods which make use of probabilistic simulations are frequently used in areas such as numerical integration, complex scheduling, queueing networks, and large-dimensional simulations. This collection of papers arises from a conference held at the University of Nevada, Las Vegas, in 1994. The conference brought together researchers across a range of disciplines whose interests include the theory and application of these methods. This volume provides a timely survey of this field and the new directions in which the field is moving.

Advances in Chemical Physics

Author : Ilya Prigogine
Publisher : John Wiley & Sons
ISBN 13 : 0470142219
Total Pages : 592 pages
Book Rating : 4.4/5 (71 download)

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Book Synopsis Advances in Chemical Physics by : Ilya Prigogine

Download or read book Advances in Chemical Physics written by Ilya Prigogine and published by John Wiley & Sons. This book was released on 2009-09-09 with total page 592 pages. Available in PDF, EPUB and Kindle. Book excerpt: Volume 109 in the prestigious Advances in Chemical Physics Series, edited by Nobel Prize winner Ilya Prigogine, and renowned authority Stuart A. Rice, continues to report recent advances in every area of the discipline. Significant, up-to-date chapters by internationally recognized researchers present comprehensive analyses of subjects of interest and encourage the expression of individual points of view. This approach to presenting an overview of a subject will both stimulate new research and serve as a personalized learning text for beginners in the field.