Abstract To improve the interfacial combination of jute fiber reinforced polymer composites, sol-gel method was used to deposit nano-SiO2 layer on the surface of jute fibers. The macroscopic evaluations and molecular dynamics (MD) simulation were carried out to characterize the deposition effect of nano-SiO2 layer on jute fibers. In addition, the multiscale modeling of nano-SiO2 deposited on jute fibers was established. The results showed that the deposition effect could be affected by the morphologies of nano-SiO2 layer including gel, array and aggregated particles. Compared with nano-SiO2 gel and aggregated nano-SiO2 particles, nano-SiO2 array may fill up the surface flaws of jute fibers efficiently, which would eliminate the stress concentration and lotus leaf effect on the jute fibers. The surface energy and tensile strength of jute fibers coated with nano-SiO2 array were increased by 9.79% and 16.47%, respectively. Additionally, MD simulation confirmed that non-bonding and C–O–Si chemical bonding interactions guaranteed the interfacial combination between the jute fiber and nano-SiO2 layer. C–O–Si chemical bond could provide with the strong interfacial strength between the jute fiber and nano-SiO2 layer.

中文翻译：

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通过宏观评估和分子动力学模拟的界面相互作用对沉积在黄麻纤维上的纳米 SiO2 进行多尺度建模

摘要 为改善黄麻纤维增强聚合物复合材料的界面结合，采用溶胶-凝胶法在黄麻纤维表面沉积纳米SiO2层。进行宏观评估和分子动力学 (MD) 模拟以表征纳米 SiO2 层在黄麻纤维上的沉积效果。此外，还建立了沉积在黄麻纤维上的纳米 SiO2 的多尺度模型。结果表明，沉积效果受纳米SiO2层形貌的影响，包括凝胶、阵列和聚集颗粒。与纳米SiO2凝胶和聚集纳米SiO2颗粒相比，纳米SiO2阵列可以有效填充黄麻纤维的表面缺陷，消除黄麻纤维上的应力集中和荷叶效应。包覆纳米SiO2阵列的黄麻纤维的表面能和拉伸强度分别提高了9.79%和16.47%。此外，MD 模拟证实了非键合和 C-O-Si 化学键合相互作用保证了黄麻纤维和纳米 SiO2 层之间的界面结合。C-O-Si 化学键可以在黄麻纤维和纳米 SiO2 层之间提供强大的界面强度。