Nanorod Diffusion in Polymer Nanocomposites by Molecular Dynamics Simulations
Nanorod Diffusion in Polymer Nanocomposites by Molecular Dynamics Simulations
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DOI：
10.1021/acs.macromol.8b02141
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发表时间：
2019-03-26
期刊：
影响因子：
5.5
通讯作者：
Clarke, Nigel
中科院分区：
文献类型：
--
作者：
Karatrantos, Argyrios;Composto, Russell J.;Clarke, Nigel
采用分子动力学模拟方法研究了纳米复合材料中纳米棒的扩散和聚合物动力学行为。我们表明，薄纳米棒（spherocylinders）可以扩散速度比预测的斯托克斯-爱因斯坦连续模型，类似于实验，在稀纳米棒制度。在缠结的聚合物基质中，纳米棒扩散达到平台区域。纳米棒直径或纵横比（AR）的增加减缓了其扩散。在长时间尺度下，纳米棒扩散显示出非高斯行为，如货车霍韦函数的自部分中存在的几个高斯峰所描绘的。我们还表明，由于纳米棒的界面面积的纳米复合材料中的未缠结的聚合物动力学降低。
Nanorod diffusion and polymer dynamics in nano-composites were investigated by means of molecular dynamics simulations. We show that thin nanorods (spherocylinders) can diffuse much faster than that predicted by a Stokes-Einstein continuum model, similar to experiments, in the dilute nanorod regime. In entangled polymer matrices, nanorod diffusion reaches a plateau region. Increase of the nanorod diameter or aspect ratio (AR) slows its diffusion. The nanorod diffusion, at long time scales, displays a non-Gaussian behavior as is depicted by the several Gaussian peaks present in the self-part of the van Hove function. We also show that the unentangled polymer dynamics decreases in the nanocomposite due to the nanorods interfacial area.