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

机译:通过分子动力学模拟设计具有良好机械和阻尼性能的滑环聚合物网络

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摘要

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.
机译:通过粗粒分子动力学模拟,我们已经成功地设计了化学交联(固定结)和滑动环(SR)系统。首先,我们检查动态性能,如均方位移,债券,及端至端的自相关函数作为交联密度的函数,始终如一地指出了SR系统表现出低得多的迁移率相比固定结一个在相同的交联密度。这是通过与固定结之一相比相对较高的玻璃化转变温度为SR系统进一步验证。然后,我们计算上为SR和固定结系统的拉伸恢复行为的交联密度的效果。虽然SR系统的链取向比固定结系统的更高,拉伸应力是小于后者。我们推断大得多链滑动拉伸过程中可能会发生的,因为可动环结构维持均匀的SR系统,其中,因此,导致更大的永久变形和滞后更高在恢复过程中与定点相比的外力结之一。基于针对各种交联密度的拉伸恢复行为,我们得到磁滞损耗,这是SR系统比固定的结系统的较大的变化。最后,我们注意到,从与固定接线系统相比,刚性环聚合的SR系统的结果相对较大的压应力。一般情况下,与传统的交联系统相比,深分子水平的洞察滑动环聚合物网络被提供,因此被认为是提供一些指导到滑动环聚合物网络的设计和制备与既有良好机械和阻尼性能。

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