Monte Carlo simulation on the dynamics of a semi-flexible polymer in the presence of nanoparticles

Abstract

The dynamics of a semi-flexible polymer chain in the presence of periodically distributed nanoparticles is simulated by using off-lattice Monte Carlo simulations. For repulsive or weak attractive nanoparticles, the dynamics are slowed down monotonically by increasing the chain stiffness k_θ or decreasing the inter-particle distance d. For strong attractive nanoparticles, however, the dynamics show nonmonotonic behaviors with k_θ and d. An interesting result is that a stiff polymer may move faster than a flexible one. The underlying mechanism is that the nanoparticle's attraction is weakened by the chain stiffness. The nonmonotonic behavior of the polymer's dynamics with k_θ is explained by the competition between the weakening effect of the chain stiffness on the nanoparticle's attraction and the intrinsic effect of chain stiffness which reduces the dynamics of the polymer. In addition, the nonmonotonic behavior of the polymer's dynamics with d is explained by the competition between the nanoparticle-exchange motion of the polymer dominated at small d and the desorption-and-adsorption motion at large d. The excluded volume effect of the nanoparticles plays a more important role for stiffer polymers as the attraction of the nanoparticles is weakened by the chain stiffness.