Abstract
Molecular dynamics (MD) simulations of 1,4-polybutadiene in bulk amorphous state were performed. To investigate motional coherency the relaxation rates for the collective and self motions, the collective and self relaxation rates, were evaluated for the short and long time regimes of the normalized intermediate scattering functions. The scattering vector dependence of the collective relaxation rates estimated for both fast and slow processes indicated a minimum at scattering vector q = 1.3 Å -1 , corresponding to the position of a peak in the static structure factor. The self relaxation rates increased monotonously with q. A phenomenon known as de Gennes narrowing was reproduced well in the simulation and found to be originated from the inter-molecular correlation. The details of motional coherency and the distribution functions of relaxation time were evaluated. Copyright © 2007 WILEY-VCH Verlag GmbH & Co. KGaA.