Study on the Stress Relaxation of Polychloroprene Rubber by Molecular Dynamics Simulation at Different Temperature

Abstract

In this study, molecular dynamics (MD) simulation has been employed to investigate the distribution function of gyration radius under different temperatures. The structure of chloroprene rubber (CR) was constructed and the circles of energy minimization were applied. The fitting functions of normal stress with time under different pressures were obtained. Compression stress relaxation experiment of different temperatures was also conducted. Comparing with the coefficient of stress relaxation from the experiment, it was found that the theoretical stress relaxation results were similar to the experimental data. The results indicated that the mean-square radius of gyration decreased with reduction of temperature, which corresponded to the typical viscoelasticity stress relaxation behaviors of polymers. It is confirmed that the variation of mean-square radius can be used to quantitatively describe the stress relaxation of rubber system and a good agreement between the theoretical curves with the experimental data can be obtained from MD simulation.