Effect of Nanorod Physical Roughness on the Aggregation and Percolation of Nanorods in Polymer Nanocomposites

SZ Lu and A Jayaraman, ACS MACRO LETTERS, 10, 1416-1422 (2021).

DOI: 10.1021/acsmacrolett.1c00503

Using molecular dynamics simulations, we elucidate the effect of nanorod roughness on nanorod aggregation, dispersion, and percolation in polymer nanocomposites (PNCs). By choosing coarse-grained models that enable systematic variation of the nanorod roughness and by selecting purely repulsive pairwise interactions for nanorods and polymer chains, we show how nanorod roughness affects the entropic driving forces for various PNC morphologies. At this entropically driven limit, we find that increasing nanorod roughness hinders nanorod aggregation and promotes nanorod percolation in the polymer melt. As nanorod roughness increases, the nanorod volume fraction needed to induce nanorod aggregation also increases. Increasing nanorod roughness increases the configurational entropy of the polymer chains and lowers the entropically induced depletion attraction between nanorods.

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