Effects of Graphene Quantum Dots on Thermal Properties of Epoxy Using Molecular Dynamics

Polymer matrix composites (PMCs) are crucial for their applications in aerospace, electronics, defense, and structural materials. PMCs reinforced with nanofillers offer substantial potential for enhanced thermal and mechanical performance. Although there have been significant developments in nanofiller-based high-performance composites involving graphene, carbon nanotubes, and metal oxides, the smallest of all the fillers, the graphene quantum dot (GQD), has not been explored thoroughly. The objective of this study is to investigate the effects of GQDs on the thermal properties of epoxy nanocomposites using all-atom molecular dynamics (MD) simulations. Specifically, the influence of GQDs on the glass transition temperature (T_g) and coefficient of linear thermal expansion (CTE) of the bisphenol F epoxy is evaluated. Further, the effects of surface functionalization and edge functionalization of GQDs are analyzed. Results demonstrate that the inclusion of functionalized GQDs leads to a 16% improvement in T_g, attributed to enhanced interfacial interactions and restricted molecular mobility in the epoxy network. MD simulations reveal that functional groups on GQDs form strong physical and chemical interactions with the polymer matrix, effectively altering its dynamics at the T_g. These results provide key molecular-level insights into the design of the next generation of thermally stable epoxy nanocomposites for high-performance applications in aerospace and defense.