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

Published: 4 December 2023| Version 1 | DOI: 10.17632/gmm7rfrsdt.1
Contributors:
Prathamesh Prashant Deshpande,

Description

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.

Files

Steps to reproduce

The molecular dynamics simulations in this study utilize the LAMMPS simulation software from Sandia National Laboratory (www.lammps.org). To reproduce the simulation data, LAMMPS version Nov 2022 or later should be compiled. All the simulation scripts are placed in the appropriately named folders with material system names. For the four material systems, there are four separate folders. Each folder has seven sub-folders (six of neat epoxy). The sub-folders are organized as per the modeling workflow and contain all the relevant files to run a single LAMMPS simulation. When all the simulations in the seven/six sub-folders are completed the mechanical property data will be available to analyze. Along with the mechanical property data, trajectory files are also available for visualization.

Institutions

San Jose State University

Categories

Epoxy-Based Composite, Mechanical Property, Molecular Dynamics, Polymer Crosslinking, Polymer Nanocomposites, Nanomaterial Functionalization, Computational Chemistry, Reactive Molecular Dynamics, Graphene Quantum Dot

Funding

U.S. National Science Foundation

2145604

Licence