American Chemical Society
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Smoother Surfaces Enhance Diffusion of Nanorods in Entangled Polymer Melts

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journal contribution
posted on 2024-02-27, 21:04 authored by Phillip A. Taylor, Jiuling Wang, Ting Ge, Thomas C. O’Connor, Gary S. Grest
Coarse-grained molecular dynamics simulations are used to study the diffusion of thin nanorods in entangled polymer melts for varying nanorod length and roughness. While prior studies observed a nanorod parallel diffusion constant scaling inversely with rod length Dl–1, here, we show that this scaling is not universal and depends sensitively on the nanorod surface roughness. We observe Dlk, where k < 1 and decreases with decreasing surface roughness. The weaker scaling is driven by the non-Gaussian diffusion of nanorods due to the emergence of an intermittent hopping process that becomes more pronounced with decreasing roughness at the monomer scale. Analysis shows that the mean hop size grows for smoother rods but shows little to no variation with rod length. The mean hopping frequency shows no dependence on either rod length or roughness, suggesting it originates from the polymer melt environment. Our results show that the small-scale features of the nanorod surface strongly influence the large-scale and long-time transport of nanorods in polymer matrices, creating new material design opportunities for precisely engineered nanocomposites.