Molecular Dynamics Modeling of Graphene Quantum Dot Epoxy Nanocomposite To Predict Physio-Mechanical Properties

Molecular Dynamics simulation workflow to model graphene quantum dot (GQD) and bisphenol F epoxy nanocomposite and predict the physical and mechanical properties. The workflow uses the LAMMPS simulation software to construct four materials - neat epoxy, GQD-epoxy, 4N-GQD-epoxy, and 6N-GQD-epoxy. The neat epoxy system consists of a two-component bisphenol F epoxy. The GQD-epoxy system consists of a pristine GQD embedded in the same epoxy. The 4N-GQD-epoxy and 6N-GQD-epoxy comprise a functionalized GQD with amine groups on the edges. The 4N-GQD has four edge amine groups and 6N-GQD consists of six groups. The simulation results indicate that the pristine GQD-epoxy system predicted a 6% and a 10% decrease in strength and stiffness respectively. On the other hand, the 4N and 6N-GQD-epoxy systems predicted a 15-17% and a 6% increase in strength and stiffness respectively when compared with the neat epoxy.