ON THE DETERMINATION AND RAMIFICATIONS OF CHAOS IN MANYBODY SYSTEMS -A MODEL STUDY OF POLYETHYLENE

Computational methods for elucidating information related to the dynam ical behavior of multidimensional systems are presented and applied in the area of macromolecular dynamics. Results indicate that the dimens ionality of chaotic dynamics for a model of polyethylene can only be c haracterized for a very narrow range of extremely low temperature (0-2 K). These results provide evidence that suggests the dynamics of this system are completely chaotic at temperatures as low as 10 K. The pre ponderance of increasing density of low frequency floppy vibrational m odes in large molecular systems provides a facile mechanism for the on set of global chaos. Ramifications of such global chaos to the accurat e modeling and simulation of macromolecular dynamics is discussed.