Publication Date
4-1-2024
Document Type
Article
Publication Title
Data in Brief
Volume
53
DOI
10.1016/j.dib.2024.110169
Abstract
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.
Funding Number
2145604
Funding Sponsor
National Science Foundation
Keywords
Chemical functionalization, Epoxy nanocomposite, Graphene quantum dots, Mechanical properties, Molecular dynamics
Creative Commons License
This work is licensed under a Creative Commons Attribution 4.0 License.
Department
Chemical and Materials Engineering
Recommended Citation
Prathamesh P. Deshpande and Ozgur Keles. "Simulation data for engineering graphene quantum dot epoxy nanocomposites using molecular dynamics" Data in Brief (2024). https://doi.org/10.1016/j.dib.2024.110169
