Tailoring Polyamide Nanocomposites: The Synergistic Effects of SWCNT Chirality and Maleic Anhydride Grafting

In the realm of advanced material science, polymer nanocomposites augmented with carbon nanotubes (CNTs) have accumulated significant attention due to their potential to markedly enhance mechanical, thermal, and electronic properties, even with minimal CNT incorporation. This study delves into the synergistic effects of single-walled CNTs (SWCNTs) and maleic anhydride (MA) grafting on the mechanical behavior of polyamide 6 nanocomposites, leveraging molecular dynamics simulations to dissect the influence of SWCNT chirality and MA concentration variations. Focusing on SWCNTs of (8,8) chirality, in this study, the composite's Young's modulus, tensile strength, free volume, and atomic local shear strain were evaluated across a spectrum of MA weight percentages (4.1, 8, and 12%). Our findings illuminate the critical role of SWCNT chirality in enhancing composite properties, with a notable increase in mechanical strength observed at optimal MA concentrations. Additionally, the study sheds light on the local structural transformations within the composite, particularly in relation to free volume and atomic local shear strain, under varying tensile strains. The interplay between SWCNT reinforcement and MA grafting emerges as a pivotal factor in tailoring the composite's mechanical properties, underscoring the potential of this dual-modification strategy for developing high-performance nanocomposites.