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Surface Modification Design for Improving the Strength and Water Vapor Permeability of Waterborne Polymer/SiO2 Composites: Molecular Simulation and Experimental Analyses

机译:用于改善水性聚合物/ SiO2复合材料的强度和水蒸气透过性的表面改性设计:分子模拟和实验分析

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摘要

Polymer-based nanocomposites properties are greatly affected by interfacial interaction. Polyacrylate nanocomposites have been widely studied, but few studies have been conducted on their interface mechanism. Therefore, there was an urgent demand for providing a thorough understanding of the polymethyl acrylate/SiO (PMA/SiO ) nanocomposites to obtain the desired macro-performance. In this paper, a methodology, which combined molecular dynamics simulation with experimental researches, was established to expound the effect of the surface structure of SiO particles which were treated with KH550, KH560 or KH570 (KH550-SiO , KH560-SiO and KH570-SiO ) on the mechanical characteristic and water vapor permeability of polymethyl acrylate/SiO nanocomposites. The polymethyl acrylate/SiO nanocomposites were analyzed in binding energy and mean square displacement. The results indicate that PMA/KH570-SiO had the highest tensile strength, while PMA/KH550-SiO had the highest elongation at break at the same filler content; KH550-SiO spheres can significantly improve water vapor permeability of polyacrylate film.
机译:基于聚合物的纳米复合材料的性能受到界面相互作用的极大影响。聚丙烯酸酯纳米复合材料已被广泛研究,但对其界面机理的研究很少。因此,迫切需要全面了解聚丙烯酸甲酯/ SiO(PMA / SiO)纳米复合材料以获得所需的宏观性能。本文建立了一种将分子动力学模拟与实验研究相结合的方法,以阐述经KH550,KH560或KH570处理的SiO颗粒表面结构的影响(KH550-SiO,KH560-SiO和KH570-SiO )对聚丙烯酸甲酯/ SiO纳米复合材料的力学性能和水蒸气透过率的影响。分析了聚丙烯酸甲酯/ SiO纳米复合材料的结合能和均方位移。结果表明,在相同填充量下,PMA / KH570-SiO具有最高的拉伸强度,而PMA / KH550-SiO具有最大的断裂伸长率。 KH550-SiO球可显着提高聚丙烯酸酯薄膜的水蒸气渗透性。

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