Coupling molecular dynamics–derived energy fingerprints with random forest to reveal wear mechanisms in functionalized nanocomposites

Quan Yuan, Yunlong Li, Enqiu He, Bin Yang, Shijie Wang, School of Mechanical Engineering, Shenyang University of Technology, School of Chemical Equipment, Shenyang University of Technology

Journal of Reinforced Plastics and Composites

Published online on October 17, 2025

Abstract

Journal of Reinforced Plastics and Composites, Ahead of Print.
This study constructs four functionalized graphene/nitrile-butadiene rubber (FGNS/NBR) molecular dynamics (MD) models under the COMPASS force field to evaluate mechanical properties and abrasion rates. For each composite, 50 independent shear simulations (...