Monte Carlo simulation of macromolecular dynamics using a self-avoiding random coil model

Abstract

The dynamics of a self-avoiding random walk in relation to polymer behavior is investigated using a numerical simulation. The solvent conditions of the self-avoiding random coil were determined by calculating the Flory exponent – this verified the good solvent conditions of the polymer simulated. Then, the scaling behavior of reptation time and self-diffusion constant with chain length were determined. Deviation from the results of reptation theory were observed as internal friction was not considered in the simulation and because only short chains were simulated. A simulation including internal friction and an investigation of longer chains seem in order.