We recently showed, using chemically specific modeling and simulation, how the process of intercalation of polymers within clay sheets occurs, transforming the large-scale materials properties by a specific set of spatial and temporal processes that can lead to exfoliation. Here, we use the same hierarchal multiscale modeling scheme to understand the processes that occur during the shear-induced processing of clay–polymer nanocomposites. For both hydrophobic polymers (polyethylene) and hydrophilic polymers (poly(ethylene glycol)), we used free-energy methods to identify the lowest-free-energy separation of the clay sheets; the polymer molecules spontaneously intercalate into the clay interlayer from the surrounding polymer melt. We apply shear forces to investigate exfoliation and find that while exfoliation is promoted by shearing, it is the surfactant molecules that play the dominant role in resisting it.

中文翻译：

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粘土-聚合物纳米复合材料的剪切诱导剥落的化学特异多尺度建模

我们最近使用化学特定的建模和模拟方法显示了如何在粘土片中插入聚合物的过程，如何通过一组可能导致剥落的特定时空过程来改变大规模材料的性能。在这里，我们使用相同的分层多尺度建模方案来了解在粘土聚合物纳米复合材料的剪切诱导加工过程中发生的过程。对于疏水性聚合物（聚乙烯）和亲水性聚合物（聚乙二醇），我们使用自由能方法来确定粘土板的最低自由能分离。聚合物分子从周围的聚合物熔体中自发地插入粘土夹层中。我们应用剪切力来研究剥落，发现虽然通过剪切促进了剥落，