Simulation data for engineering graphene quantum dot epoxy nanocomposites using molecular dynamics

• Published in: Data in brief Vol. 53; p. 110169
• Main Authors: Deshpande, Prathamesh P., Keles, Ozgur
• Format: Journal Article
• Language: English
• Published: Netherlands Elsevier Inc 01-04-2024; Elsevier
• Subjects: Chemical functionalization; Data; Epoxy nanocomposite; Graphene quantum dots; Mechanical properties; Molecular dynamics; Molecular dynamics; Mechanical properties; Chemical functionalization; Graphene quantum dots; Epoxy nanocomposite
• ISSN: 2352-3409; 2352-3409
• DOI: 10.1016/j.dib.2024.110169

Graphene quantum dots (GQDs) were reported to fill the role of nanofillers that enhance composite properties. Detailed investigation of this nanofiller in composites is largely unexplored. To understand the fundamental mechanisms in play, this study uses molecular dynamics simulations to reveal the effects of GQDs on epoxy properties. Mechanical simulations were performed on three varying GQD chemistries which included a pristine GQD and 2 edge aminated GQDs with different degrees of functionalization (5.2 % and 7.6 %). These GQDs were separately inserted in a polymer matrix across five individual replicates. The nanocomposite mechanical properties were computed using uniaxial strain simulations to display the effect of embedded GQDs.