On the mechanical properties and fracture analysis of polymer nanocomposites reinforced by functionalized silicon carbide nanotubes: A molecular dynamics investigation

M Eghbalian and R Ansari and S Haghighi, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 111, 108086 (2022).

DOI: 10.1016/j.jmgm.2021.108086

The mechanical characteristics of reinforced polymer nanocomposites with Hydrogen (H)- and Fluorine (F)functionalized silicon carbide nanotubes (H-and F-fSiCNTs) are investigated herein using molecular dynamics (MD) simulations. The effects of covalent functionalization and chirality of SiCNT, and diverse polymer materials on Young's modulus, maximum stress, and strain to the failure point, as well as strain energy are studied. The results reveal that by increasing the functionalization degree, the maximum stress, maximum strain, elastic modulus, and strain energy decrease. The tensile strength of polymer nanocomposites containing SiCNT is higher than that of pure polymer and polymers containing functionalized silicon carbide nanotubes (fSiCNTs). It is also found that the incorporation of fSiCNT into the polymer matrix (fSiCNT/polymer) gives rise to a considerable improvement in the ultimate strength of nanocomposites compared to the pure polymer. Polymer nanocomposites reinforced by armchair SiCNTs and fSiCNTs withstand higher maximum stresses and possess less longitudinal Young's modulus as compared to the same systems comprising zigzag nanotubes. In every percent of functionalization, the zigzag F-fSiCNT/polymer tends to have a higher Young's modulus as compared to the zigzag H-fSiCNT/polymer. Similarly, the armchair F-fSiCNTs incorporated into the polyethylene (PE) matrix (FfSiCNTs/PE) are stiffer than the armchair H-fSiCNTs/PE in each weight of functionalization. Moreover, the armchair fSiCNTs/polymer nanocomposites show higher storage of strain energy in comparison with their zigzag counterparts.

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