Abstract

We use coarse grained Molecular Dynamics simulations to determine the effect of diblock copolymers and inorganic sheet like compatibilizers at polymer blend interfaces. Previous studies have shown that the interfacial region is prone to slip if an external shear force is applied to the polymer blend. While a number of theoretical and computational studies have examined the effect of copolymer compatibilizers, the effect of adding sheet-like compatilibilizers (for e.g. nanoclay) has not been investigated computationally. Thus, while experiments have shown that sheet-like filler are effective, the exact mechanisms are unknown. Our results indicate that sheet like fillers that have equal affinity to either polymer in a binary blend can produce a larger reduction of interfacial tension when compared to diblock copolymers at equal volume fractions. However, the localization of sheet fillers at the interface can be a possible limiting factor. We also show that sheet fillers reduce slip, thus providing for improved stress transfer across the interface, leading to a stronger blend.

Graphical Abstract

中文翻译：

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增容剂对聚合物共混物界面结构和动力学的影响

摘要

我们使用粗粒化分子动力学模拟来确定二嵌段共聚物和无机片状增容剂在聚合物共混物界面处的作用。先前的研究表明，如果将外部剪切力施加到聚合物共混物上，界面区域将易于打滑。尽管许多理论和计算研究已经研究了共聚物增容剂的作用，但尚未通过计算研究添加片状增容剂（例如纳米粘土）的作用。因此，尽管实验表明片状填料是有效的，但确切的机理尚不清楚。我们的结果表明，与等体积分数的二嵌段共聚物相比，对二元共混物中的任何一种聚合物均具有相同亲和力的片状填料可以产生更大的界面张力降低。但是，片状填充物在界面处的定位可能是一个限制因素。我们还表明，片状填充剂可减少打滑，从而改善了界面上的应力传递，从而增强了混合物的强度。

图形概要