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Scientific Reports


Nanoscale carbon-based fillers are known to significantly alter the mechanical and electrical properties of polymers even at relatively low loadings. We report results from extensive molecular-dynamics simulations of mechanical testing of model polymer (high-density polyethylene) nanocomposites reinforced by nanocarbon fillers consisting of graphene flakes and fullerenes. By systematically varying filler concentration, morphology, and size, we identify clear trends in composite stiffness with reinforcement. To within statistical error, spherical fullerenes provide a nearly size-independent level of reinforcement. In contrast, two-dimensional graphene flakes induce a strongly size-dependent response: we find that flakes with radii in the 2–4 nm range provide appreciable enhancement in stiffness, which scales linearly with flake radius. Thus, with flakes approaching typical experimental sizes (~0.1–1 μm), we expect graphene fillers to provide substantial reinforcement, which also is much greater than what could be achieved with fullerene fillers. We identify the atomic-scale features responsible for this size- and morphology-dependent response, notably, ordering and densification of polymer chains at the filler–matrix interface, thereby providing insights into avenues for further control and enhancement of the mechanical properties of polymer nanocomposites.




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Creative Commons Attribution 4.0 License
This work is licensed under a Creative Commons Attribution 4.0 License.


UMass SOAR Fund. This work was supported by the Army Research Ofce (Grant No. W911NF-10-2-0098, Subaward 14-215454- 02). Access to computational resources through the Massachusetts Green High-Performance Computing Center (MGHPCC) is gratefully acknowledged. Computational support from the Extreme Science and Engineering Discovery Environment (XSEDE; Award No. TG-MSS150001), which is supported by the National Science Foundation through Award No. ACI-1053575, is also gratefully acknowledged.