Molecular Dynamics - Theory and Applications

The book aims to provide the basic knowledge of numerical techniques that enable dealing with problems of Computational Fluid Dynamics (CFD) and of molecular dynamics. It is mainly targeted (but not limited) to graduate/Ph.D. students, researchers, and practitioners in nuclear energy technologies, atmospheric sciences, particle Physics, etc.. Experienced researchers do know how difficult it is to proceed from the theoretical formulations found in textbooks to properly working computer programs. There is usually a large gap between the theoretical foundation and the final result, which is often underestimated by Ph.D. students and young researchers. In the authors' view, this book copes with this difficulty by providing examples in which the gap between theory and application is bridged. The book is divided into eight chapters. Chapters 1-3 follow a scholastic approach: they describe the theoretical basis of molecular dynamics (Chapter 1), give examples of applications, like the Bénard problem (Chapter 2), and present a summary of applications of DLA (Diffusion Limited Aggregation) (Chapter 3). A less conventional, more computer-oriented approach is followed in Chapters 4-7, which are dedicated to a comparison of traditional and advanced methods of analysing nuclear safety problems in thermal and fast reactors (Chapter 4); simulation of thermophoresis and aerosol displacement in atmospheric physics (Chapter 5); thermal confinement of cosmic particles due to thermophoretic forces in space domain (Chapter 6). A look at future applications (Chapter 7) and the collection of many working codes (Chapter 8) are provided at the end of the book. The book contents originated from seminars given by the first author at the Institute of Nuclear Energy Technology (INET) of the Tsinghua University at Beijing (P. R. of China), as well as, in revised form, at the Physics Department of the University of Ferrara (Italy).