MOLECULAR-DYNAMICS OF POLYMERIC SYSTEMS

Molecular dynamics calculations have been performed on polymeric systems containing a single chain immersed in a solvent. All atoms interact via the repulsive (shifted) Lennard-Jones potential. In addition, nearest neighbors along chains are linked by a quasiharmonic potential which permits limited pair extensions. Chains of length five and ten have been studied. Equilibrium properties such as the virial, various pair correlations, the end-to-end distance, the radius of gyration, and the polymer asphericity were computed. Where comparisons with alternative models were possible, the agreement was good. Chain dynamics has been monitored by examining the relaxation of the velocity autocorrelation function, the end-to-end distance, and the radius of gyration. The five unit chain appears to exhibit elastic resistance to bending modes of deformation. © 1979 American Institute of Physics.