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Short time molecular dynamics simulations: Stressed polyethylene results
Authors:Donald W. Noid  George A. Pfeffer
Abstract:The multiple signal classification method (MUSIC) for frequency estimation is used to compute the spectrum (intensity versus frequency) for stressed polyethylene in a crystal from the time-dependent structure factor. In this article we demonstrate that MUSIC can accurately determine the frequencies for our model from very short time trajectories and can compute the frequency shifts for various stress perturbations. A preliminary study of the dynamical effects of stress on the fracture of a PE chain showed that at low stress the chain had an irregular period of the end-to-end distance (reaction coordinate) oscillation and at higher stress a periodic extension and contraction.
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