Designing the Slide-Ring Polymer Network with both Good Mechanical and Damping Properties via Molecular Dynamics Simulation

Abstract

Through coarse-grained molecular dynamics simulation, we have successfully designed the chemically cross-linked (fixed junction) and the slide-ring (SR) systems. Firstly, we examine the dynamic properties such as the mean-square displacement, the bond, and the end-to-end autocorrelation functions as a function of the cross-linking density, consistently pointing out that the SR system exhibits much lower mobility compared with the fixed junction one at the same cross-linking density. This is further validated by a relatively higher glass transition temperature for the SR system compared with that of the fixed junction one. Then, we calculated the effect of the cross-linking density on the stretch-recovery behavior for the SR and fixed junction systems. Although the chain orientation of the SR system is higher than that of the fixed-junction system, the tensile stress is smaller than the latter. We infer that much greater chain sliding can occur during the stretch, because the movable ring structure homogeneously sustains the external force of the SR system, which, therefore, leads to much larger permanent set and higher hysteresis during the recovery process compared with the fixed-junction one. Based on the stretch-recovery behavior for various cross-linking densities, we obtain the change of the hysteresis loss, which is larger for the SR system than that of the fixed junction system. Lastly, we note that the relatively bigger compressive stress for the SR system results from the aggregation of the rigid rings compared with the fixed junction system. In general, compared with the traditionally cross-linked system, a deep molecular-level insight into the slide-ring polymer network is offered and thus is believed to provide some guidance to the design and preparation of the slide-ring polymer network with both good mechanical and damping properties.