Brownian dynamics of freely jointed chains: Chain conformation with excluded volume effects

摘要

A freely jointed beadhyphen;rod chain model was developed to describe the configurations of polymer chains in solution with and without excluded volume effects. The dynamic behavior of model chains was investigated with Brownian dynamics simulations and Fourier analysis. Numerical simulation results are in good agreement with the analytical solutions for the conformations of freely jointed chains, which are available only for chains without excluded volume effects. Stationary statistical results obtained by Brownian dynamics simulations show that excluded volume effects significantly expand the model chains in solution. Fourier analysis of computed numerical data demonstrate that configurational transitions occur over a broad range of time scales.