Monte Carlo simulation on the diffusion of polymer in narrow periodical channels

Abstract

Diffusion of polymer in narrow periodical channels, patterned alternately into part [Formula: see text] and part [Formula: see text] with the same length [Formula: see text], was studied by using Monte Carlo simulation. The interaction between polymer and channel [Formula: see text] is purely repulsive, while that between polymer and channel [Formula: see text] is attractive. Results show that the diffusion of polymer is remarkably affected by the periodicity of channel, and the diffusion constant [Formula: see text] changes periodically with the polymer length [Formula: see text]. At the peaks of [Formula: see text], the projected length of polymer along the channel is an even multiple of [Formula: see text], and the diffusion of polymer in periodical channel is nearly the same as that of polymer in homogeneous channel. While at the valleys of [Formula: see text], the projected length of polymer is an odd multiple of [Formula: see text], and polymer is in a trapped state for a long time and it rapidly jumps to other trapped regions during the diffusion process. The physical mechanisms are discussed from the view of polymer–channel interaction energy landscape.

The effect of graphite intercalated compound particle size and exfoliation temperature on porosity and macromolecular diffusion in expanded graphite

“…The MC simulations have modeled the solid phase of the porous medium with certain porosity (p) by the set of clusters obtained via the random site percolation and the polymer by the freely jointed chains [43]. For instance, scaling relations such as between the diffusion constant D and polymer length N, D ∝ N −1 , for polymer confined in homogeneous channels obtained from MC simulation are in good agreement with the theoretical prediction [41]. Baumgartner et al [44] investigated dynamic properties of a polymer chain, which performs Brownian motion between randomly distributed impenetrable fixed obstacles by MC simulations.…”

“…The reason is the practical importance of such systems, like polymer behavior in capillary electrophoresis, coating the surfaces, laminates, chromatography, colloidal stabilization etc. [41]. Monte Carlo (MC) simulation is one of the most important tools in the study of diffusion processes [42].…”

Using Monte Carlo to Simulate Complex Polymer Systems: Recent Progress and Outlook

“…Despite being inherently a non-dynamic method, Monte Carlo has been exploited to capture also the main features of polymer dynamics. It has been used [92] to simulate polymer diffusion in narrow periodic channels with alternating attractive and repulsive parts, and to study [93] the dynamics of a semiflexible polymer chain in the presence of an array of periodically distributed nanoparticles. In the former work, the diffusion coefficient was found to change periodically with the polymer length.…”