Driven injection of a polymer into a spherical cavity: A Langevin dynamics simulation study*

Abstract

The injection of a self-avoiding flexible polymer into a spherical cavity under a driving force is studied by using Langevin dynamics simulation. For given polymer length (N) and driving force ( f ), the polymer can be completely injected into the cavity only when the radius of the cavity is larger than a transition radius (R eC ). The dependence of R eC on N and f can be described by a scaling relation R eC ∝ N 1/3 f −δ . The value of δ changes from 4/15 in the small f region to 1/6 in the moderate f region due to the screening of the excluded-volume interaction between monomers. We find the complete injection time (τ) decreases monotonously with increasing the cavity radius or decreasing the polymer length. The simulation results are in good agreement with the theoretical predictions from the free energy analysis and a simple kinetic model.