Journal
ACS MACRO LETTERS
Volume 10, Issue 11, Pages 1416-1422Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acsmacrolett.1c00503
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Funding
- U.S. National Science Foundation, Grant NSF DMREF [1921871]
- Caviness High-Performance Computing Community Cluster at University of Delaware
- Stampede2 Supercomputing Cluster at Texas Advanced Computing Center (TACC) - Extreme Science and Engineering Discovery Environment (XSEDE)
- Div Of Civil, Mechanical, & Manufact Inn
- Directorate For Engineering [1921871] Funding Source: National Science Foundation
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Nanorod roughness has a significant impact on aggregation, dispersion, and percolation of nanorods in polymer nanocomposites, hindering aggregation and promoting percolation with increasing roughness.
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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