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Diffusion dynamics of nanoparticle and its coupling with polymers in polymer nanocomposites
Chemical Physics Letters ( IF 2.8 ) Pub Date : 2017-09-08 , DOI: 10.1016/j.cplett.2017.09.010
Tao Chen , Hu-Jun Qian , Zhong-Yuan Lu

Diffusion dynamics of nanoparticles in polymer nanocomposites is investigated by coarse-grained molecular dynamics simulations. We report a strong polymer chain length dependent non-Gaussian diffusion of nanoparticles (NPs) in entangled polymer melt. By analyzing the NP motion and the polymer relaxation at different length and time scales, we find that the non-Gaussian diffusion of NPs originates from a dynamic coupling at a specific length scale with the melt polymer chain segments that possess similar size with NP. Our results provide a microscopic understanding of the complex particle environment interactions and a detailed mechanism for nanoparticle diffusion in entangled polymer melt.

中文翻译:

纳米粒子在聚合物纳米复合物中的扩散动力学及其与聚合物的偶联

通过粗粒度的分子动力学模拟研究了纳米粒子在聚合物纳米复合材料中的扩散动力学。我们报告了缠结的聚合物熔体中的纳米颗粒(NPs)的聚合物链长度依赖性强非高斯扩散。通过分析不同长度和时间尺度下的NP运动和聚合物弛豫,我们发现NPs的非高斯扩散源于特定长度尺度上与具有与NP相似尺寸的熔融聚合物链段的动态耦合。我们的结果提供了对复杂粒子环境相互作用的微观理解,以及缠结的聚合物熔体中纳米粒子扩散的详细机制。
更新日期:2017-09-08
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