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This volume contains the proceedings of a NATO Advanced Study
Institute which was held in Alghero, Sardinia, in July 1991. The
development of computers in the recent years has lead to the
emergence of unconventional ideas aiming at solving old problems.
Among these, the possibility of computing directly fluid flows from
the trajectories of constituent particles has been much exploited
in the last few years: lattice gases cellular automata and more
generally Molecular Dynamics have been used to reproduce and study
complex flows. Whether or not these methods may someday compete
with more traditional approaches is a question which cannot be
answered at the present time: it will depend on the new computer
architectures as well as on the possibility to develop very simple
models to reproduce the most complex phenomena taking place in the
approach of fully developed turbulence or plastic flows. In any
event, these molecular methods are already used, and sometimes in
an applied engineering context, to study strong shock waves,
chemistry induced shocks or motion of dislocations in plastic
flows, that is in domains where a fully continuum description
appears insufficient. The main topic of our Institute was the
molecular simulations of fluid flows. The project to hold this
Institute was made three years ago, in the summer of 1989 during a
NATO workshop in Brussels on the same subject.
The behaviour of many complex materials extends over time- and lengthscales well beyond those that can normally be described using standard molecular dynamics or Monte Carlo simulation techniques. As progress is coming more through refined simulation methods than from increased computer power, this volume is intended as both an introduction and a review of all relevant modern methods that will shape molecular simulation in the forthcoming decade. Written as a set of tutorial reviews, the book will be of use to specialists and nonspecialists alike.
This volume contains the proceedings of a NATO Advanced Study
Institute which was held in Alghero, Sardinia, in July 1991. The
development of computers in the recent years has lead to the
emergence of unconventional ideas aiming at solving old problems.
Among these, the possibility of computing directly fluid flows from
the trajectories of constituent particles has been much exploited
in the last few years: lattice gases cellular automata and more
generally Molecular Dynamics have been used to reproduce and study
complex flows. Whether or not these methods may someday compete
with more traditional approaches is a question which cannot be
answered at the present time: it will depend on the new computer
architectures as well as on the possibility to develop very simple
models to reproduce the most complex phenomena taking place in the
approach of fully developed turbulence or plastic flows. In any
event, these molecular methods are already used, and sometimes in
an applied engineering context, to study strong shock waves,
chemistry induced shocks or motion of dislocations in plastic
flows, that is in domains where a fully continuum description
appears insufficient. The main topic of our Institute was the
molecular simulations of fluid flows. The project to hold this
Institute was made three years ago, in the summer of 1989 during a
NATO workshop in Brussels on the same subject.
This volume contains the proceedings of a workshop which was held
in Brussels during the month of August 1989. A strong motivation
for organizing this workshop was to bring together people who have
been involved in the microscopic simulation of phenomena occuring
on "large" space and time scales. Indeed, results obtained in the
last years by different groups tend to support the idea that
macroscopic behavior already appears in systems small enough so as
to be modelled by a collection of interacting particles on a
(super) computer. Such an approach is certainly desirable to study
situations where no satisfactory phenomenological theory is known
to hold, or where solutions of the equations are too hard to obtain
numerically. It is also interesting from a more fundamental point
of view, namely the investigation of the limits of validity of the
macroscopic description itself. The main technique used in bridging
the gap between the macro and micro worlds has been the molecular
dynamics simulations, that is the numerical solution of the
equations of motion of the model particles which constitute the
system under study, a gas, a liquid or even a solid. However, this
technique is by no means the only one.
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