Molecular Dynamics Theory And Applications
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Molecular Gas Dynamics
Author: Yoshio Sone
language: en
Publisher: Springer Science & Business Media
Release Date: 2007-10-16
This self-contained book is an up-to-date description of the basic theory of molecular gas dynamics and its various applications. The book, unique in the literature, presents working knowledge, theory, techniques, and typical phenomena in rarefied gases for theoretical development and application. Basic theory is developed in a systematic way and presented in a form easily applied for practical use. In this work, the ghost effect and non-Navier–Stokes effects are demonstrated for typical examples—Bénard and Taylor–Couette problems—in the context of a new framework. A new type of ghost effect is also discussed.
Molecular Dynamics Simulations in Statistical Physics: Theory and Applications
This book presents computer simulations using molecular dynamics techniques in statistical physics, with a focus on macromolecular systems. The numerical methods are introduced in the form of computer algorithms and can be implemented in computers using any desired computer programming language, such as Fortran 90, C/C++, and others. The book also explains how some of these numerical methods and their algorithms can be implemented in the existing computer programming software of macromolecular systems, such as the CHARMM program. In addition, it examines a number of advanced concepts of computer simulation techniques used in statistical physics as well as biological and physical systems. Discussing the molecular dynamics approach in detail to enhance readers understanding of the use of this method in statistical physics problems, it also describes the equations of motion in various statistical ensembles to mimic real-world experimental conditions. Intended for graduate students and research scientists working in the field of theoretical and computational biophysics, physics and chemistry, the book can also be used by postgraduate students of other disciplines, such as applied mathematics, computer sciences, and bioinformatics. Further, offering insights into fundamental theory, it as a valuable resource for expert practitioners and programmers and those new to the field.
Molecular Dynamics - Theory and Applications
This book originated from seminars given at the Institute of Nuclear Energy Technology (INET) of Tsinghua University, China, by the author in 1999. The courses gave graduate students a basic understanding of numerical techniques that would enable them to deal with problems of Computational Fluid Dynamics (CFD) and of molecular dynamics at research level. In subsequent years the lecture notes have been re-organized and implemented for students of atmospheric sciences of the Physics Department of the University of Ferrara, Italy. The lecture notes are divided into eight chapters, where some chapters are characterized by a scholastic approach. Specifically, Chapter 1 describes the theoretical basis of molecular dynamics, Chapter 2 gives examples of applications, like the Bénard problem; and Chapter 3 presents a summary of applications of DLA (Diffusion Limited Aggregation). The remainder of the book follows a less conventional approach, mainly informed by the author’s experience in the development of computer programs and in teaching. Chapter 4 is dedicated to a comparison of traditional and advanced methods of analysing nuclear safety problems in thermal and fast reactors, Chapter 5 concerns simulation of thermophoresis and aerosol displacement in atmospheric physics, and Chapter 6 discusses thermal confinement of cosmic particles due to thermophoretic forces in space domain. Addressing the recognized difficulty of proceeding from the theoretical formulations found in textbooks to properly working computer programs, and the typically large gap between the theoretical foundation and the final result, Molecular Dynamics - Theory and Applications is ideal for graduate level researchers and practitioners working in the development of codes for simulating physical problems.