Entanglements and Dynamics of Polymer Melts near a SWCNT
Entanglements and Dynamics of Polymer Melts near a SWCNT
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DOI：
10.1021/ma3007637
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发表时间：
2012-08
期刊：
影响因子：
5.5
通讯作者：
A. Karatrantos;R. Composto;K. Winey;M. Kröger;N. Clarke
中科院分区：
文献类型：
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作者：
A. Karatrantos;R. Composto;K. Winey;M. Kröger;N. Clarke
我们调查的拓扑约束（缠结）和动力学的单分散聚合物熔体中存在的单壁碳纳米管（SWCNT）相比，无夹杂物的聚合物熔体的分子动力学模拟。SWCNT具有无限长径比和小于聚合物回转半径的半径。在单壁碳纳米管的存在下，有或没有吸引力的相互作用，原始路径的轮廓长度增加，表明更多的纠缠。我们还发现，由于与单壁碳纳米管接触的聚合物，在聚合物动力学中存在很大的异质性。整体聚合物扩散降低相比，其熔融值，并受到单体单元和单壁碳纳米管，和单壁碳纳米管半径之间的相互作用的影响。此外，聚合物链的扩散系数垂直于单壁碳纳米管是小于平行于单壁碳纳米管在缠结的聚合物系统，其中有吸引力之间的聚合物和单壁碳纳米管表面。在没有SWCNT-聚合物吸引力的情况下，P…
We investigate the topological constraints (entanglements) and dynamics of monodisperse polymer melts in the presence of a single wall carbon nanotube (SWCNT) in comparison to inclusion-free polymer melts by molecular dynamics simulations. The SWCNT has an infinite aspect ratio and radius smaller than the polymer radius of gyration. In the presence of SWCNT with or without attractive interactions, the contour length of the primitive path increases indicating more entanglements. We also find that there is a large heterogeneity in the polymer dynamics due to the polymers in contact with the SWCNT. The overall polymer diffusion decreases compared to its melt value and is affected by the enthalpic interaction between monomeric units and SWCNT, and the SWCNT radius. Moreover, the polymer chain diffusivity perpendicular to SWCNT is less than that parallel to the SWCNT in the entangled polymer systems where there is attraction between polymers and SWCNT surface. In the absence of SWCNT-polymer attractions, the p...