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首页> 美国卫生研究院文献>Polymers >Designing the Slide-Ring Polymer Network with both Good Mechanical and Damping Properties via Molecular Dynamics Simulation
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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性能和阻尼性能的滑环聚合物网络

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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，我们成功设计了化学交联（固定结）和滑环（SR）系统。首先，我们研究了动力学特性，例如均方位移，键和端到端自相关函数随交联密度的变化，一贯指出，与SR系统相比，SR系统具有更低的迁移率固定连接处的交联密度相同。与固定结点相比，SR系统的玻璃化转变温度较高，这进一步证明了这一点。然后，我们计算了交联密度对SR和固定结系统的拉伸回复行为的影响。尽管SR系统的链取向比固定结系统的链取向高，但张应力比固定结系统小。我们推断，在拉伸过程中可能会发生更大的链滑动，因为可动环结构均匀地承受了SR系统的外力，因此与固定轮胎相比，在恢复过程中会导致更大的永久变形和更高的滞后。交界处一。基于各种交联密度的拉伸回复行为，我们获得了磁滞损耗的变化，对于SR系统，其变化要大于固定结系统的变化。最后，我们注意到，与固定连接系统相比，SR系统相对较大的压应力来自刚性环的聚集。通常，与传统的交联体系相比，它提供了对滑环聚合物网络的深入分子水平的洞察力，因此被认为可以为滑环聚合物网络的设计和制备提供一些指导，同时具有良好的应用前景。机械和阻尼性能。

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