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Near-interface structure and mobility of polymeric chains in polymer-based nanocomposites

机译:基于聚合物基纳米复合材料的聚合物链近界面结构和迁移率

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The effect of a curved solid wall on the conformations of long, flexible polymer chains is studied in a dense polymer system and in the athermal limit by means of lattice Monte Carlo simulations. It is found that the wall does not perturb the atom number density, which is constant throughout the volume of the polymer, however the chain end density is higher at the wall compared to the bulk. The segregation effect decreases with increasing wall curvature. The bonds are preferentially oriented in the direction tangential to the wall over a two-bond thick layer next to the wall. When probing the preferential orientation on the chain segment length scale, the perturbed region has a thickness on the order of the probing metric considered. The chain mobility is evaluated by computing the bead diffusion coefficient in the direction perpendicular and tangential to the curved wall, and as a function of the distance from the interface. The bead mobility is reduced in a two-bond-thick layer in the vicinity of the wall in both the normal and tangential directions, the reduction being more pronounced in the normal direction. The mobility is seen to decrease with increasing wall curvature. The reduction is most pronounced when the particle size becomes smaller than the chain radius of gyration in the bulk, situation in which the average chain surrounds the particle, which hence becomes an effective entanglement site for the chains. This explains in part the increased strength of polymer-based nanocomposites with small fillers.
机译:上的长的构象的弯曲实心壁的效果,柔性聚合物链是在致密的聚合物体系并且在由晶格Monte Carlo模拟的装置的无热限制了研究。据发现,所述壁不干扰的原子数密度,这是整个聚合物的体积恒定,然而相比于散装链端密度在壁高。偏析效应随着壁的曲率减小。价键的方向相切于壁在两键厚层优先取向的壁旁边。当探测上链段的长度尺度的择优取向,该扰动区域具有探测度量考虑的量级的厚度。链的移动性是通过计算在垂直的方向上的珠扩散系数和切向于弯曲壁评估,并且从界面的距离的函数。胎圈迁移率在两键的厚层在正常和切向两个壁附近降低,还原被更明显在法线方向上。流动性被认为是随墙曲率降低。当粒径变得比回转在本体,情况,其中平均链包围粒子,因此其成为有效的缠结部位为链链半径小的减小最为显着。这部分解释了小填料基于聚合物的纳米复合材料的强度增加。

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