English

Relaxation dynamics of a linear molecule in a random static medium: A scaling analysis

Soft Condensed Matter 2009-11-10 v2 Statistical Mechanics

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, DCMD_{\rm CM}, and for rotation, DRD_{\rm R}, are calculated for a wide range of the molecular length, LL, and the density of obstacles, ρ\rho. The obtained results follow a master curve Dρμ(L2ρ)νD\rho^{\mu} \sim (L^{2}\rho)^{-\nu} with an exponent μ=3/4\mu = -3/4 and 1/4 for DRD_{\rm R} and DCMD_{\rm CM} respectively, that can be deduced from simple scaling and kinematic arguments. The non-trivial positive exponent ν\nu shows an abrupt crossover at L2ρ=ζ1L^{2}\rho = \zeta_{1}. For DCMD_{\rm CM} we find a second crossover at L2ρ=ζ2L^{2}\rho = \zeta_{2}. The values of ζ1\zeta_{1} and ζ2\zeta_{2} 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 L2ρ>ζ1L^{2}\rho > \zeta_{1}, in analogy with the phenomenon of enhanced translational diffusion observed in supercooled liquids close to the glass transition temperature.

Keywords

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

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