Molecular dynamics study of a single polymer chain in solution. II. Bead–spring model

Abstract

We have simulated the dynamics of a model polymer chain immersed in a solvent. The polymer is represented by a nonamer whose nearest neighbors are linked through a harmonic potential. In addition to this all particles are assumed to interact via a Lennard-Jones potential and the simulations have been performed at a temperature and density which correspond to the triple point of L-J fluids. Equilibrium properties of the chain such as end-to-end distance, radius of gyration, and polymer asphericity are computed. The self-diffusion coefficient and autocorrelation functions of various dynamical variables have also been calculated. All these results have been compared with our previous results obtained on the basis of a bead–rod model for the chain.