Reptation of polymer chains: A combined Monte Carlo and molecular-dynamics study

Abstract

The dynamics of polymeric systems is analyzed numerically with a combination of Monte Carlo and molecular-dynamics algorithms. For chains shorter than a critical length anomalous Rouse behavior (〈${\mathit{s}}^{2}$〉\ensuremath{\sim}${\mathit{t}}^{1/2}$) is found for short times and normal diffusion (〈${\mathit{s}}^{2}$〉\ensuremath{\sim}t) for long times. Chains longer than the critical length exhibit the sequence of time dependencies predicted by the tube model. This numerical method especially gives access to the long-time behavior of the chains within a reasonable CPU time.