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Molecular Dynamics

Posted By: step778
Molecular Dynamics

William G. Hoover, "Molecular Dynamics"
1986 | pages: 144 | ISBN: 3662135779 | PDF | 10,3 mb

The University of Vienna was founded in 1365 and now has about 48 000 students. Here Boltzmann began and ended his scientific career, as mathematician, physicist, and natural philosopher. His main research interest was understanding the microscopic basis of macroscopic thermodynamic and hydrodynamic phenomena. Boltzmann was specially interested in irreversibility—in understanding how the formally reversible equations of mechanics can give rise to the blatant irreversibility summarized by the Navier-Stokes equations and the second law of thermodynamics.
Boltzmann's heritage is nurtured in Vienna. Research into the instabilities exhibited by chaotic dynamical systems and the correlations between molecules, as revealed by scattering and described by statistical dynamical equations, is still being actively pursued here. It is particularly appropriate to describe recent developments in numerical kinetic theory, "molecular dynamics", at Boltzmann's own University. Complementary developments in computer technology and in the structure of nonequilibrium dynamics itself have helped to bring Boltzmann's goal of understanding irreversibility closer to realization during the past decade. It seems likely that these technical advances in nonequilibrium molecular dynamics will be useful in suggesting new methods for treating and understanding quantum mechanical systems. Atomistic simulation is developing rapidly on many fronts, as evidenced by the many international schools of physics and workshops devoted to this topic. The Paris workshops organized by Carl Moser at CECAM (Centre Europeen de Calcul Atomique et Moleculaire) have been particularly useful and stimulating.
These notes cover a series of lectures delivered to graduate students and faculty at the University of Vienna during the summer semester in 1985. Those attending had rather varied backgrounds, but were well-grounded in thermodynamics and equilibrium statistical mechanics. The lectures summarized the current state of what is now a world-wide activity, molecular dynamics simulations. This summary includes a variety of sample problems taken from the literature. Because I was invited to lecture on my research interests, the approach followed emphasizes physical and intuitive arguments at the expense of mathematical ones. For me, the path of least resistance was to illustrate these arguments with sample problems from my own work. For this same reason simple systems, with short-ranged forces and only a few degrees of freedom, predominate among the examples chosen. These notes can serve to introduce the subject of molecular dynamics at either the senior-year undergraduate or the graduate level as well as to stimulate new developments along the rapidly moving research frontier. I have made no effort to attain comprehensive coverage. But the reader will have no difficulty in finding more examples, by the hundreds, in the rapidly expanding research literature on molecular dynamics.

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