Quantum dots impact all, a molecular dynamics study

Optimizing Epoxy Nanocomposites with Oxidized Graphene Quantum Dots for Superior Mechanical Performance: A Molecular Dynamics ApproachPrathamesh

P. Deshpande,* Robert Chan-Jobe, Josh Kemppainen, Gregory M. Odegard, and Ozgur Keles*

ABSTRACT: Due to their excellent mechanical properties epoxy composites arewidely used in low-density applications. However the brittle epoxy matrix oftenserves as the principal failure point. Matrix enhancements can be achieved byoptimizing polymer combinations to maximize intermolecular interactions or byintroducing fillers. While nanofillers such as clay rubber carbon nanotubes andnanoplatelets enhance mechanical properties they can lead to issues likeagglomeration voids and poor load transfer. Quantum dots being the smallestnanofillers offer higher dispersion and the potential to promote intermolecularinteractions enhancing stiffness strength and toughness simultaneously. This studyemployed molecular dynamics simulations to design graphene quantum dot (GQD)reinforced epoxy nanocomposites. By functionalizing GQDs with oxygen-based groups–hydroxyl epoxide carboxyl and mixed chemistries–their effects on themechanical properties of nanocomposites were systematically evaluated. Results showthat hydroxyl-functionalized GQDs provide optimal performance increasing stiffness and yield strength by 18.4 and 56.1%respectively. Structural analysis reveals that these GQDs promote a closely packed molecular configuration resulting in reduced freevolume.
https://doi.org/10.1021/acsomega.5c00013

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