Molecular Dynamics - Theory and Applications (eBook, PDF)

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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.

Describes a method to analysis of sodium vapor flow in the safety analysis of sodium cooled fast breeder reactors
Gives a summary and examples of applications of several variants of Diffusion Limited Accreation
Explains how to construct computer programs for simulation of thermophoresis and thermal confinement of particles

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Maurizio Bottoni was born in 1941 in Ferrara, Italy. After humanistic studies in Ferrara and basic courses in mathematics and physics at the Ferrara University, he studied nuclear engineering at the University of Bologna where he obtained a Ph.D in December 1965, with a thesis in neutron physics, which was awarded the RIGHI price of the Bologna University. For about 25 years Dr. Bottoni worked at the former Nuclear Research Centre of Karlsruhe (actually Karlsruhe Institute of Technology), Germany, and at the Argonne National Laboratory of Chicago, Illinois, on fast nuclear reactor safety analysis.

After the demise of the fast reactor projects, both in Germany and in the USA, years followed as visiting professor at the Tokyo Institute of Technology (1996 - 1997) and at the Tsinghua University in Beijing (1999 - 2002).

The experience gained with the research work was collected in a series of monographs presented for the first time in 1994 at the Chinese Institute of Atomic Energy (CIAE) in Beijing. These preliminary teaching courses were extended and reorganized as a full course of about fifty teaching hours and formed the bulk of the teaching material for the lectures given over years at the Tsinghua University.

Subsequent extended versions of these courses were adopted between 2003 and 2006 for lectures held on numerical methods in atmospheric physics and on molecular dynamics at the Physic Department of the University of Ferrara, Italy.

At present the author is consultant at the Meteorological and Environmental Earth Observation (MEEO) Company in Ferrara and is involved in numerical simulations of space physics in the upper atmosphere with the computational methods of molecular dynamics.

Dr. Simone Mantovani was born in 1976 in Ferrara, Italy. He graduated as a physicist in 2001 from the University of Ferrara with a thesis on the study of the microphysical properties of clouds. He is currently shareholder of the company Meteorological and Environmental Earth Observation - MEEO S.r.l (Ferrara, Italy), where he holds the position of Chief Technical Officer, with the responsibility of coordinating the technical team in the context of projects financed by European Commission, European Space Agency and other relevant Organizations (EUMETSAT, ECMWF, ...) for the development and standardization of products and services for the FAIR management of Copernicus data and Contributing Missions.

Gaetano Zanghirati was born in 1966 in Ferrara, Italy. He obtained his M.Sc. in Applied Mathematics at the University of Ferrara. He then got a funded doctoral position at Padua University, Italy, where he started working on Numerical Analysis, with an increasing interest in the parallel computing side of that field. He obtained his Ph.D. in Computational Mathematics and Mathematical Informatics in 1997, with a thesis on parallel methods for a special class of large-scale nonlinear systems of equations. He worked as a young researcher on Inverse Problems, with particular attention to medical applications such as CT, SPECT, and MRI. Together with a research group at the University of Bologna, Italy, he developed a Matlab software package for fMRI reconstruction. He was also involved for about two years in the European ESPRIT Project called PALMA (Parallel Asset and Liability MAnagement), as the head of the parallel software development unit.

In 1999 he got a permanent position at the Department of Mathematics of the University of Ferrara. His research interests were mainly focused on Numerical Optimization, Inverse Problems, and Parallel Computing. He was strongly interested in large-scale applications arising in Medicine, Biology, Physics, and Computer Science. He cooperated with Dr. Maurizio Bottoni and Dr. Simone Mantovani to study and develop a novel parallel approach to the problem of simulating the thermophoretic behavior in gas dynamics. Since 2006 he has also worked on numerical methods for Machine Learning applications, cooperating with Prof. Roger Fletcher (Univ. of Dundee, UK) and Prof. Luca Zanni (Univ. of Modena and Reggio Emilia, Italy). He is currently serving as an associate professor of Numerical Analysis at the Department of Mathematics and Computer Science of the University of Ferrara, Italy. His current teaching activity includes courses on Machine Learning, Numerical Computation, Numerical Optimization, and Discrete Mathematics.