Tensile Performance of Polymer Nanocomposites with Randomly Dispersed Carbon Nanothreads

CK Li and HQ Wei and HF Zhan and JS Bai and LZ Kou and YT Gu, MACROMOLECULES, 54, 11486-11496 (2021).

DOI: 10.1021/acs.macromol.1c01711

Low-dimensional nanostructures have been widely used as reinforcements for polymer nanocomposites. However, a majority of studies have considered the samples containing a single nanofiller or perfectly aligned nanofillers, which is usually not the case for the as- synthesized samples. Through molecular dynamics simulation, this work systematically assessed the tensile performance of poly(methyl methacrylate) (PMMA) nanocomposites with randomly dispersed carbon nanothreads (NTHs)-a new one-dimensional ultrathin nanofiller. It is found that NTH causes deterioration on the tensile properties due to the introduction of continuous lower-density interphases surrounding the filler, while such negative impacts can be turned into positive enhancements by functionalization. In particular, the cross-linking at the NTH/PMMA interface is able to effectively promote the enhancement effect from the nanofiller. Our results show that the samples with random but vertically aligned NTHs outperform their counterpart with randomly dispersed NTHs. Overall, it is shown that the enhancement effect is significantly influenced by the NTH dispersion, length, weight fraction, functionalization, and cross-linking. This study provides a comprehensive understanding of the influence on the tensile performance of polymer nanocomposites from the dispersion of nanofillers, which should benefit on the fabrication and application of high-performance polymer nanocomposites.

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