Dynamics of single semiflexible polymers in dilute solution

作者：Nikoubashman Arash^*; Milchev Andrey; Binder Kurt

来源：Journal of Chemical Physics, 2016, 145(23): 234903.

DOI：10.1063/1.4971861

We study the dynamics of a single semiflexible chain in solution using computer simulations, where we systematically investigate the effect of excluded volume, chain stiffness, and hydrodynamic interactions. We achieve excellent agreement with previous theoretical considerations, but find that the crossover from the time tau(b), up to which free ballistic motion of the monomers describes the chain dynamics, to the times W-1 or tau(0), where anomalous monomer diffusion described by Rouse-type and Zimm-type models sets in, requires two decades of time. While in the limit of fully flexible chains the visibility of the anomalous diffusion behavior is thus rather restricted, the t(3/4) power law predicted for stiff chains without hydrodynamic interactions is verified. Including hydrodynamics, evidence for the predicted [t ln(t)](3/4) behavior is obtained. Similar good agreement with previous theoretical predictions is found for the decay of the bond autocorrelation functions and the end-to-end vector correlation. Finally, several predictions on the variation of characteristic relaxation times with persistence length describing the chain stiffness are tested. Published by AIP Publishing.

• 出版日期2016-12-21