Numerical Simulation in Molecular Dynamics PDF Download

Author: Michael Griebel
Publisher: Springer Science & Business Media
ISBN: 3540680950
Category : Science
Languages : en
Pages : 472

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Book Description
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.

Author: Francisco Bulnes
Publisher: BoD – Books on Demand
ISBN: 1839681683
Category : Computers
Languages : en
Pages : 292

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Book Description
A numerical simulation is a computing calculation following a program that develops a mathematical model for a physical, social, economic, or biological system. Numerical simulations are required for analyzing and studying the behavior of systems whose mathematical models are very complex, as in the case of nonlinear systems. Capturing the resulting uncertainty of models based on uncertain parameters and constraints in confidence intervals (1-D), or more generally (>1-D) confidence regions, is very common for expressing to which degree the computed result is believed to be consistent with possible values of the targeted observable. This book examines the different methods used in numerical simulations, including adaptive and stochastic methods as well as finite element analysis research. This work is accompanied by studies of confidence regions, often utilized to express the credibility of such calculations and simulations.

Author: Grétar Tryggvason
Publisher: Cambridge University Press
ISBN: 1139496700
Category : Computers
Languages : en
Pages : 337

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Book Description
Accurately predicting the behaviour of multiphase flows is a problem of immense industrial and scientific interest. Modern computers can now study the dynamics in great detail and these simulations yield unprecedented insight. This book provides a comprehensive introduction to direct numerical simulations of multiphase flows for researchers and graduate students. After a brief overview of the context and history the authors review the governing equations. A particular emphasis is placed on the 'one-fluid' formulation where a single set of equations is used to describe the entire flow field and interface terms are included as singularity distributions. Several applications are discussed, showing how direct numerical simulations have helped researchers advance both our understanding and our ability to make predictions. The final chapter gives an overview of recent studies of flows with relatively complex physics, such as mass transfer and chemical reactions, solidification and boiling, and includes extensive references to current work.

Author: Srinivasa Rao
Publisher:
ISBN: 9781789848366
Category : Fluid mechanics
Languages : en
Pages :

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Book Description

Author: Heinz Pitsch
Publisher: Springer Nature
ISBN: 3030447189
Category : Mathematics
Languages : en
Pages : 294

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Book Description
This book presents methodologies for analysing large data sets produced by the direct numerical simulation (DNS) of turbulence and combustion. It describes the development of models that can be used to analyse large eddy simulations, and highlights both the most common techniques and newly emerging ones. The chapters, written by internationally respected experts, invite readers to consider DNS of turbulence and combustion from a formal, data-driven standpoint, rather than one led by experience and intuition. This perspective allows readers to recognise the shortcomings of existing models, with the ultimate goal of quantifying and reducing model-based uncertainty. In addition, recent advances in machine learning and statistical inferences offer new insights on the interpretation of DNS data. The book will especially benefit graduate-level students and researchers in mechanical and aerospace engineering, e.g. those with an interest in general fluid mechanics, applied mathematics, and the environmental and atmospheric sciences.

Author: Michael Griebel
Publisher: SIAM
ISBN: 0898713986
Category : Mathematics
Languages : en
Pages : 222

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Book Description
In this translation of the German edition, the authors provide insight into the numerical simulation of fluid flow. Using a simple numerical method as an expository example, the individual steps of scientific computing are presented: the derivation of the mathematical model; the discretization of the model equations; the development of algorithms; parallelization; and visualization of the computed data. In addition to the treatment of the basic equations for modeling laminar, transient flow of viscous, incompressible fluids - the Navier-Stokes equations - the authors look at the simulation of free surface flows; energy and chemical transport; and turbulence. Readers are enabled to write their own flow simulation program from scratch. The variety of applications is shown in several simulation results, including 92 black-and-white and 18 color illustrations. After reading this book, readers should be able to understand more enhanced algorithms of computational fluid dynamics and apply their new knowledge to other scientific fields.

Author: Sergio R. Idelsohn
Publisher: Springer
ISBN: 3319061364
Category : Technology & Engineering
Languages : en
Pages : 417

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Book Description
This book presents and discusses mathematical models, numerical methods and computational techniques used for solving coupled problems in science and engineering. It takes a step forward in the formulation and solution of real-life problems with a multidisciplinary vision, accounting for all of the complex couplings involved in the physical description. Simulation of multifaceted physics problems is a common task in applied research and industry. Often a suitable solver is built by connecting together several single-aspect solvers into a network. In this book, research in various fields was selected for consideration: adaptive methodology for multi-physics solvers, multi-physics phenomena and coupled-field solutions, leading to computationally intensive structural analysis. The strategies which are used to keep these problems computationally affordable are of special interest, and make this an essential book.

Author: Francisco Chinesta
Publisher: Springer Science & Business Media
ISBN: 3319028650
Category : Technology & Engineering
Languages : en
Pages : 127

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Book Description
Many problems in scientific computing are intractable with classical numerical techniques. These fail, for example, in the solution of high-dimensional models due to the exponential increase of the number of degrees of freedom. Recently, the authors of this book and their collaborators have developed a novel technique, called Proper Generalized Decomposition (PGD) that has proven to be a significant step forward. The PGD builds by means of a successive enrichment strategy a numerical approximation of the unknown fields in a separated form. Although first introduced and successfully demonstrated in the context of high-dimensional problems, the PGD allows for a completely new approach for addressing more standard problems in science and engineering. Indeed, many challenging problems can be efficiently cast into a multi-dimensional framework, thus opening entirely new solution strategies in the PGD framework. For instance, the material parameters and boundary conditions appearing in a particular mathematical model can be regarded as extra-coordinates of the problem in addition to the usual coordinates such as space and time. In the PGD framework, this enriched model is solved only once to yield a parametric solution that includes all particular solutions for specific values of the parameters. The PGD has now attracted the attention of a large number of research groups worldwide. The present text is the first available book describing the PGD. It provides a very readable and practical introduction that allows the reader to quickly grasp the main features of the method. Throughout the book, the PGD is applied to problems of increasing complexity, and the methodology is illustrated by means of carefully selected numerical examples. Moreover, the reader has free access to the Matlab© software used to generate these examples.

Author: Jan Awrejcewicz
Publisher: BoD – Books on Demand
ISBN: 9535112201
Category : Computers
Languages : en
Pages : 492

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Book Description
Computational and Numerical Simulations is an edited book including 20 chapters. Book handles the recent research devoted to numerical simulations of physical and engineering systems. It presents both new theories and their applications, showing bridge between theoretical investigations and possibility to apply them by engineers of different branches of science. Numerical simulations play a key role in both theoretical and application oriented research.

Author: Lutz Angermann
Publisher: BoD – Books on Demand
ISBN: 9533071532
Category : Computers
Languages : en
Pages : 454

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Book Description
This book will interest researchers, scientists, engineers and graduate students in many disciplines, who make use of mathematical modeling and computer simulation. Although it represents only a small sample of the research activity on numerical simulations, the book will certainly serve as a valuable tool for researchers interested in getting involved in this multidisciplinary field. It will be useful to encourage further experimental and theoretical researches in the above mentioned areas of numerical simulation.