On the determination and ramifications of chaos in many-body systems: A model study of polyethylene

✍ Scribed by David E. Newman; Christopher Watts; Bobby G. Sumpter; Donald W. Noid

• Publisher: John Wiley and Sons
• Year: 1997
• Tongue: English
• Weight: 813 KB
• Volume: 6
• Category: Article
• ISSN: 1022-1344
• DOI: 10.1002/mats.1997.040060217

✦ Synopsis

Abstract

Computational methods for elucidating information related to the dynamical behavior of multidimensional systems are presented and applied in the area of macromolecular dynamics. Results indicate that the dimensionality of chaotic dynamics for a model of polyethylene can only be characterized 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 preponderance of increasing density of low frequency floppy vibrational modes in large molecular systems provides a facile mechanism for the onset of global chaos. Ramifications of such global chaos to the accurate modeling and simulation of macromolecular dynamics is discussed.