Numerische Simulation in der Moleküldynamik

Numerik, Algorithmen, Parallelisierung, Anwendungen

Author: Michael Griebel,Stephan Knapek,Gerhard Zumbusch,Attila Caglar

Publisher: Springer-Verlag

ISBN: 364218779X

Category: Mathematics

Page: 480

View: 3511

Das Buch behandelt Methoden des wissenschaftlichen Rechnens in der Moleküldynamik, einem Bereich, der in vielen Anwendungen der Chemie, der Biowissenschaften, der Materialwissenschaften, insbesondere der Nanotechnologie, sowie der Astrophysik eine wichtige Rolle spielt. Es führt in die wichtigsten Simulationstechniken zur numerischen Behandlung der Newtonschen Bewegungsgleichungen ein. Der Schwerpunkt liegt hierbei auf der schnellen Auswertung kurz- und langreichweitiger Kräfte mittels Linked Cell-, P$/\3$M-, Baum- und Multipol-Verfahren, sowie deren paralleler Implementierung und Lastbalancierung auf Rechensystemen mit verteiltem Speicher. Die einzelnen Kapitel beinhalten darüberhinaus detailierte Hinweise, um die Verfahren Schritt für Schritt in ein Programmpaket umzusetzen. In zahlreichen farbigen Abbildungen werden Simulationsergebnisse für eine Reihe von Anwendungen präsentiert.
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Issues in Computation: 2013 Edition

Author: N.A

Publisher: ScholarlyEditions

ISBN: 1490109021

Category: Computers

Page: 1200

View: 1844

Issues in Computation / 2013 Edition is a ScholarlyEditions™ book that delivers timely, authoritative, and comprehensive information about Computing. The editors have built Issues in Computation: 2013 Edition on the vast information databases of ScholarlyNews.™ You can expect the information about Computing in this book to be deeper than what you can access anywhere else, as well as consistently reliable, authoritative, informed, and relevant. The content of Issues in Computation / 2013 Edition has been produced by the world’s leading scientists, engineers, analysts, research institutions, and companies. All of the content is from peer-reviewed sources, and all of it is written, assembled, and edited by the editors at ScholarlyEditions™ and available exclusively from us. You now have a source you can cite with authority, confidence, and credibility. More information is available at http://www.ScholarlyEditions.com/.
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Meshfree Particle Methods

Author: Shaofan Li,Wing Kam Liu

Publisher: Springer Science & Business Media

ISBN: 3540222561

Category: Mathematics

Page: 502

View: 5958

Meshfree Particle Methods is a comprehensive and systematic exposition of particle methods, meshfree Galerkin and partitition of unity methods, molecular dynamics methods, and multiscale methods. Most theories, computational formulations, and simulation results presented are recent developments in meshfree methods. They were either just published recently or even have not been published yet, many of them resulting from the authors ́ own research. The presentation of the technical content is heuristic and explanatory with a balance between mathematical rigor and engineering practice. It can be used as a graduate textbook or a comprehensive source for researchers, providing the state of the art on Meshfree Particle Methods.
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Numerical Modeling in Micromechanics via Particle Methods

International PFC Symposium, Gelsenkirchen, Germany, 6-8 November 2002

Author: H. Konietzky

Publisher: CRC Press

ISBN: 9789058095329

Category: Technology & Engineering

Page: 334

View: 3616

Particle methods have seen increasing use in several engineering and scientific fields, both because of their unique modelling capabilities and the availability of the necessary computational power. This title focuses on their theory and application.
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Numerical Simulation in Molecular Dynamics

Numerics, Algorithms, Parallelization, Applications

Author: Michael Griebel,Stephan Knapek,Gerhard Zumbusch

Publisher: Springer Science & Business Media

ISBN: 3540680950

Category: Science

Page: 476

View: 5948

This book details the necessary numerical methods, the theoretical background and foundations and the techniques involved in creating computer particle models, including linked-cell method, SPME-method, tree codes, amd multipol technique. It illustrates modeling, discretization, algorithms and their parallel implementation with MPI on computer systems with distributed memory. The text offers step-by-step explanations of numerical simulation, providing illustrative code examples. With the description of the algorithms and the presentation of the results of various simulations from fields such as material science, nanotechnology, biochemistry and astrophysics, the reader of this book will learn how to write programs capable of running successful experiments for molecular dynamics.
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Air Pollution Modeling and Its Application I

Author: C. De Wispelaere

Publisher: Springer Science & Business Media

ISBN: 146133344X

Category: Science

Page: 748

View: 2076

This is the first in a new series of publications arlslng out of the work of the Committee on Challenges of Modern Society of the North Atlantic Treaty Organization. The CCMS was established in 1969 with a mandate to examine practical ways of improving the exchange of experience among mem ber nations of the Alliance in the task of creating a better envir onment for their societies. It was charged with considering "spe cific problems of the human environment with the deliberate objec tive of stimulating action by member governments". It may come as a surprise to some that NATO - generally thought of as being an organization devoted solely to matters of defence - should concern itself with the environment at all. But this is to overlook Article 2 of the North Atlantic Treaty of 1949, which expressly provides that member count ries should contribute towards the furt her development of peaceful and friendly internat ional relations by promoting conditions of stability and well being. This concern is reflected in many non-military areas, in addition to the environmental one. I wish the present volume, which has been edited by the Bel gian Prime Minister's Office for Science Policy Programming, every success.
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Numerical Models in Groundwater Pollution

Author: Karel Kovarik

Publisher: Springer Science & Business Media

ISBN: 9783540667926

Category: Science

Page: 224

View: 5575

Mathematical models are powerful tools used in the prediction of pollutant movement. This book discusses the Finite Element Method (FEM) and Boundary Element Method (BEM), and takes a look at the advantages of these methods in groundwater hydrology. The combination of the BEM and the random-walk particle tracking method is also presented. The book includes computer programs, source code, and examples developed on the basis of the theoretical backgrounds of these methods. These Visual C++ programs are compatible with the Windows platform.
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Relativistic Heavy Ion Physics

Author: László P. Csernai,D. Strottman

Publisher: World Scientific

ISBN: 9789810205362

Category: Heavy ion collisions

Page: 717

View: 5260

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Computer Applications in Plasma Science and Engineering

Author: Adam T. Drobot

Publisher: Springer Science & Business Media

ISBN: 1461230926

Category: Computers

Page: 457

View: 6893

This volume, which contains 15 contributions, is based on a minicourse held at the 1987 IEEE Plasma Science Meeting. The purpose of the lectures in the course was to acquaint the students with the multidisciplinary nature of computational techniques and the breadth of research areas in plasma science in which computation can address important physics and engineering design issues. These involve: electric and magnetic fields, MHD equations, chemistry, radiation, ionization etc. The contents of the contributions, written subsequent to the minicourse, stress important aspects of computer applications. They are: 1) the numerical methods used; 2) the range of applicability; 3) how the methods are actually employed in research and in the design of devices; and, as a compendium, 4) the multiplicity of approaches possible for any one problem. The materials in this book are organized by both subject and applications which display some of the richness in computational plasma physics.
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Particle Methods for Multi-Scale and Multi-Physics

Author: M B Liu,G R Liu

Publisher: World Scientific

ISBN: 9814571717

Category: Mathematics

Page: 400

View: 1968

Multi-scale and multi-physics modeling is useful and important for all areas in engineering and sciences. Particle Methods for Multi-Scale and Multi-Physics systematically addresses some major particle methods for modeling multi-scale and multi-physical problems in engineering and sciences. It contains different particle methods from atomistic scales to continuum scales, with emphasis on molecular dynamics (MD), dissipative particle dynamics (DPD) and smoothed particle hydrodynamics (SPH). This book covers the theoretical background, numerical techniques and many interesting applications of the particle methods discussed in this text, especially in: micro-fluidics and bio-fluidics (e.g., micro drop dynamics, movement and suspension of macro-molecules, cell deformation and migration); environmental and geophysical flows (e.g., saturated and unsaturated flows in porous media and fractures); and free surface flows with possible interacting solid objects (e.g., wave impact, liquid sloshing, water entry and exit, oil spill and boom movement). The presented methodologies, techniques and example applications will benefit students, researchers and professionals in computational engineering and sciences. Contents:IntroductionMolecular DynamicsDissipative Particle Dynamics — MethodologyDissipative Particle Dynamics — ApplicationsSmoothed Particle Hydrodynamics — MethodologySmoothed Particle Hydrodynamics — ApplicationsThree Typical Particle Methods Readership: Undergraduates, graduates, researchers, and professionals studying/dealing with fluid mechanics, numerical analysis and computational mathematics, engineering mechanics, ocean engineering, mechanical engineering. Key Features:The authors have many years of experience in meshfree and particle methods, and are renowned scientists in related areas, with highly cited publications. This can greatly attracts fellow researchers from all around the world to probe the latest development on current major particle methodsThe authors have authored numerous technical publications, and many popular books. They truly understand what the fellow researchers think and wantThe authors have extensive network in academics and research. It is comparatively easy to introduce the book to professional organizations, international conferences, and different academic bodies such as universities and research institutesKeywords:Computer Modeling;Numerical Methods;Meshfree Particle Methods;Smoothed Particle Hydrodynamics;Dissipative Particle Dynamics;Molecular Dynamics
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Numerical Methods in Mechanics

Author: Carlos Conca,Gabriel N Gatica

Publisher: CRC Press

ISBN: 9780582313200

Category: Mathematics

Page: 192

View: 8277

This volume contains the invited papers given at the Fourth French-Latin American Congress on Applied Mathematics. New numerical techniques in fluid and solid mechanics were presented.
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Plasma-Material Interaction in Controlled Fusion

Author: Dirk Naujoks

Publisher: Springer Science & Business Media

ISBN: 3540321497

Category: Technology & Engineering

Page: 268

View: 4600

This book deals with the specific contact between the fourth state of matter, i.e. plasma, and the first state of matter, i.e. a solid wall, in controlled fusion experiments. A comprehensive analysis of the main processes of plasma-surface interaction is given together with an assessment of the most critical questions within the context of general criteria and operation limits. It also contains a survey on other important aspects in nuclear fusion.
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The Rapid Evaluation of Potential Fields in Particle Systems

Author: Leslie Greengard

Publisher: MIT Press

ISBN: 9780262071109

Category: Algorithmes

Page: 90

View: 4910

The evaluation of Coulombic or gravitational interactions in large ensembles of particles is an integral part of the numerical simulation of a large number of physical processes. Examples include celestial mechanics, plasma physics, the vortex method in fluid dynamics, molecular dynamics, molecular dynamics, and the solution of the Laplace equation via potential theory. A numerical model follows the trajectories of a number of particles moving in accordance with Newton's second law of motion in a field generated by the whole ensemble. In many situations, in order to be of physical interest, the simulation has to involve thousands of particles (or more), and the fields have to be evaluated for a large number of configurations. Unfortunately, an amount of work of the order O N-sg has traditionally been required to evaluate all pairwise interactions in a system of N particles, unless some approximation or truncation method is used. Large scale simulations have been extremely expensive in some cases, and prohibitive in others. An algorithm is presented for the rapid evaluation of the potential and force fields in large scale systems of particles. To evaluate all pairwise Coulombic interactions of N particles to within round off error, the algorithm requires an amount of work proportional to N, and this estimate does not depend on the statistics of the distribution. Both two and three dimensional versions of the algorithm have been constructed. Applications to several problems in physics, chemistry, biology, and numerical complex analysis are discussed.
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Advances in Numerical Simulation of Nonlinear Water Waves

Author: Qingwei Ma

Publisher: World Scientific

ISBN: 9812836500

Category: Mathematics

Page: 700

View: 8240

Most of the Earth''s surface is covered by water. Our everyday lives and activities are affected by water waves in oceans, such as the tsunami that occurred in the Indian Ocean on 26 December 2004. This indicates how important it is for us to fully understand water waves, in particular the very large ones. One way to do so is to perform numerical simulation based on the nonlinear theory. Considerable research advances have been made in this area over the past decade by developing various numerical methods and applying them to emerging problems; however, until now there has been no comprehensive book to reflect these advances. This unique volume aims to bridge this gap. This book contains 18 self-contained chapters written by more than 50 authors from 12 different countries, many of whom are world-leading experts in the field. Each chapter is based mainly on the pioneering work of the authors and their research teams over the past decades.The chapters altogether deal with almost all numerical methods that have so far been employed to simulate nonlinear water waves and cover many important and very interesting applications, such as overturning waves, breaking waves, waves generated by landslides, freak waves, solitary waves, tsunamis, sloshing waves, interaction of extreme waves with beaches, interaction with fixed structures, and interaction with free-response floating structures. Therefore, this book provides a comprehensive overview of the state-of-the-art research and key achievements in numerical modeling of nonlinear water waves, and serves as a unique reference for postgraduates, researchers and senior engineers working in industry.
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