Sliding behaviour of carbon nanothread within a bundle embedded in polymer matrix

CK Li and HF Zhan and JC Zhao and JS Bai and LZ Kou and YT Gu, CARBON, 213, 118256 (2023).

DOI: 10.1016/j.carbon.2023.118256

Interfacial shear strength determines the load transfer efficiency between nanofillers and polymer matrix, and thus the overall mechanical performance of polymer nanocomposites. Through atomistic simulations, this work systematically assessed the sliding behaviours of one- dimensional carbon nanothread (NTH) from a bundle configuration embedded in the poly (methyl methacrylate) (PMMA) matrix. It is found that the functionalized NTH exhibits remarkably enhanced interfacial shear strengths due to the strong mechanical interlocking effect, about an order of magnitude higher than the pristine sample. However, excess volume is generated within a functionalized bundle structure, leading to a weaker non-bonded interaction for a functionalized NTH within the bundle than that only embedded in the polymer matrix. With covalent cross-linking, the surrounding NTHs can be simultaneously dragged out from the PMMA matrix while pulling out the central NTH. Such phenomenon attributes to the filler-filler interactions and filler-matrix interactions. Further studies reveal that no extra free volume is generated within the bundle structure at high temperatures, which retains the effective load transfer efficiency. In comparison, free volume tends to be generated at the interface between NTHs and PMMA matrix at a higher temperature. These findings could be beneficial for fibre design and high-performance polymer nanocomposites with 1D nanomaterials.

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