Molecular Modeling Workflow for Optimizing Oxidized Graphene Quantum Dot and Epoxy Nanocomposite for Enhanced Mechanical Properties

Published: 15 July 2024| Version 2 | DOI: 10.17632/nvrkj7cygx.2
Prathamesh Prashant Deshpande,


Graphene quantum dots (GQDs) are the smallest carbon-based filler known to promote more intimate contact with the matrix. Their small size enables simultaneous enhancement of stiffness, strength, and toughness. Additionally, the functionalization of these materials enables other supramolecular interactions like hydrogen bonding that improve the interfacial interaction with the matrix. This dataset provides a molecular dynamics (MD) framework to model a single functionalized GQD embedded in a bisphenol-F epoxy matrix and the effective mechanical response of the nanocomposite. Ten unique chemistries were developed with different oxygen-based functional groups that capture the effect of oxidized GQD on the mechanical properties of the epoxy. Uniaxial strain simulations revealed that a maximum strength gain of 56% and stiffness gain of 18% was computed by the oxidized GQD-epoxy nanocomposite.


Steps to reproduce

A README file (O-GQD-epoxy-modelling-README.txt) is provided in the parent/Root directory which lists the software requirements, file types, file functions, simulation steps with required files, and recommended computational resources.


San Jose State University


Hydrogen Bonding, Mechanical Property, Polymer Nanocomposites, Interface Mechanics, Reactive Molecular Dynamics, Intermolecular Interaction, Graphene Quantum Dot


National Science Foundation