Fully understanding the mechanism by which nanoparticles (NPs) strengthen polymer matrices is crucial for fabricating high-performance polymer nanocomposites (PNCs). Herein, coarse-grained molecular dynamics simulations were adopted to explicitly investigate the reinforcing effect of a NP network. Our results revealed that increasing the NP–NP interactions induced the self-assembly of NPs into a three-dimensional (3D) network that reinforced the polymer matrix. The reinforcing mechanism of NP–NP interactions was quite different from that of NP–polymer interactions. The latter promoted the orientation of polymer chains to transfer the external stress, while the former distributed the stress throughout the NP network. This work revealed the mechanism by which the NP network reinforced the polymer matrix at the molecular level and also provided guidelines for developing high performance PNCs via interfacial modification.

中文翻译：

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纳米粒子网络在聚合物机械增强中的作用：来自分子动力学模拟的见解

充分了解纳米粒子 (NP) 增强聚合物基质的机制对于制造高性能聚合物纳米复合材料 (PNC) 至关重要。在此，采用粗粒度分子动力学模拟来明确研究 NP 网络的增强效果。我们的结果表明，增加 NP-NP 相互作用会诱导 NP 自组装成增强聚合物基质的三维 (3D) 网络。NP-NP相互作用的增强机制与NP-聚合物相互作用的增强机制截然不同。后者促进聚合物链的取向以传递外部应力，而前者将应力分布在整个 NP 网络中。通过界面修饰。