Molecular Dynamics Simulations Of Molecules Under Confined Geometry
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| Author | : Perla Balbuena |
| Publisher | : Elsevier |
| Total Pages | : 971 |
| Release | : 1999-04-22 |
| Genre | : Science |
| ISBN | : 0080536840 |
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.
| Author | : Friedrich Kremer |
| Publisher | : Springer |
| Total Pages | : 365 |
| Release | : 2014-06-03 |
| Genre | : Technology & Engineering |
| ISBN | : 3319061003 |
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.
| Author | : Daniel Harlov |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 804 |
| Release | : 2012-08-14 |
| Genre | : Science |
| ISBN | : 3642283934 |
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.
| Author | : Meyer B. Jackson |
| Publisher | : Cambridge University Press |
| Total Pages | : 536 |
| Release | : 2006-01-12 |
| Genre | : Medical |
| ISBN | : 9780521624411 |
Molecular and Cellular Biophysics provides advanced undergraduate and graduate students with a foundation in the basic concepts of biophysics. Students who have taken physical chemistry and calculus courses will find this book an accessible and valuable aid in learning how these concepts can be used in biological research. The text provides a rigorous treatment of the fundamental theories in biophysics and illustrates their application with examples. Conformational transitions of proteins are studied first using thermodynamics, and subsequently with kinetics. Allosteric theory is developed as the synthesis of conformational transitions and association reactions. Basic ideas of thermodynamics and kinetics are applied to topics such as protein folding, enzyme catalysis and ion channel permeation. These concepts are then used as the building blocks in a treatment of membrane excitability. Through these examples, students will gain an understanding of the general importance and broad applicability of biophysical principles to biological problems.
| Author | : Billy D. Todd |
| Publisher | : Cambridge University Press |
| Total Pages | : 371 |
| Release | : 2017-03-10 |
| Genre | : Science |
| ISBN | : 0521190096 |
This coherent collection of theory, algorithms, and illustrative results presents the field of nonequilibrium molecular dynamics in detail.
| Author | : Sumit Sharma |
| Publisher | : Elsevier |
| Total Pages | : 368 |
| Release | : 2019-08-09 |
| Genre | : Technology & Engineering |
| ISBN | : 0128169559 |
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
| Author | : Hellmut G. Karge |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 411 |
| Release | : 2008-06-17 |
| Genre | : Science |
| ISBN | : 3540739661 |
"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.
| Author | : John T. Fourkas |
| Publisher | : |
| Total Pages | : 376 |
| Release | : 1997 |
| Genre | : Science |
| ISBN | : |
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.
| Author | : Richard M. Martin |
| Publisher | : Cambridge University Press |
| Total Pages | : 791 |
| Release | : 2020-08-27 |
| Genre | : Science |
| ISBN | : 1108657478 |
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.
| Author | : Klaus D. Sattler |
| Publisher | : CRC Press |
| Total Pages | : 4153 |
| Release | : 2022-01-18 |
| Genre | : Science |
| ISBN | : 1351260553 |
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.
