Relaxation dynamics of a linear molecule in a random static medium: A scaling analysis
Abstract
We present extensive molecular dynamics simulations of the motion of a single linear rigid molecule in a two-dimensional random array of fixed obstacles. The diffusion constant for the center of mass translation, , and for rotation, , are calculated for a wide range of the molecular length, , and the density of obstacles, . The obtained results follow a master curve with an exponent and 1/4 for and respectively, that can be deduced from simple scaling and kinematic arguments. The non-trivial positive exponent shows an abrupt crossover at . For we find a second crossover at . The values of and correspond to the average minor and major axis of the elliptic holes that characterize the random configuration of the obstacles. A violation of the Stokes-Einstein-Debye relation is observed for , in analogy with the phenomenon of enhanced translational diffusion observed in supercooled liquids close to the glass transition temperature.
Cite
@article{arxiv.cond-mat/0402605,
title = {Relaxation dynamics of a linear molecule in a random static medium: A scaling analysis},
author = {Angel J. Moreno and Walter Kob},
journal= {arXiv preprint arXiv:cond-mat/0402605},
year = {2009}
}
Comments
8 pages, 8 figures. Minor changes. To be published in Journal of Chemical Physics