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On the determination and ramifications of chaos in many-body systems

D.E. Newman*, D.W. Noid, B.G. Sumpter, R.E. Tuzun

Oak Ridge National Laboratory

This is an abstract for a poster to be presented at the Fifth Foresight Conference on Molecular Nanotechnology.

The nature and role of chaotic dynamics in molecular systems has been studies for a number of years for systems composed of few particles. The extension of this knowledge to larger systems has not been perused in detail. While it is known that the breakdown of the normal coordinate analysis as well as the increasing importance of the coupling of different degrees of freedom corresponds to the transition of the classical phase space from regular to chaotic behavior, this transition and its quantum implications have only been studied in detail for atomic and simple molecular systems with few degrees of freedom (typically 2 or 3). Up to now there have been no systematic studies of the transition from regular to chaotic dynamics in systems with many degrees of freedom.

We have used a number of techniques for quantifying a system dynamics for a given set of parameters and also to discover how the dynamics of a system changes with some parameter (temperature). The dynamics of macromolecules as a function of temperature were quantified and shown to have transitions from low dimensional chaos to high (or higher) dimensional dynamics at certain temperatures. The results presented in this poster provide qualitative and quantitative analysis of the structure and the dynamics of a macromolecule in the region where normal coordinate analysis is no longer applicable and advance a better understanding of classical chaotic dynamics in many degree-of-freedom systems. Results indicate that the dimensionality of chaotic dynamics for a model of a polyethylene chain as a function of temperature can only be characterized for a very narrow range of extremely low temperatures (0 - 2K), suggesting highly chaotic dynamics as low as 10 K.

Research sponsored by the Division of Materials Sciences, Office of Basic Energy Sciences, U.S. Department of Energy under contract DE-AC05-96OR22464 with Lockheed-Martin Energy Research Corp.

*Corresponding Address:
David E. Newman, Oak Ridge National Laboratory, Fusion Energy Division, P. O. Box 2008, Oak Ridge, TN 37831-6197, ph: 423-576-0381, fax: 423-576-5235, email:
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