Integration of Experimental Methods and Molecular Dynamics Simulations for a Comprehensive Understanding of Enhancement Mechanisms in Graphene Oxide (GO)/Rubber Composites

Abstract

Abstract Graphene oxide (GO) exhibits great application in rubber industry due to its unique two-dimensional nanosheet structure, significant specific surface area, good barrier property, and high reactivity. However, different rubbers, such as carboxylated nitrile butadiene rubber (XNBR), natural rubber (NR), and styrene butadiene rubber (SBR), have different interactions with GO, which has great influence on the reinforcement effect of GO to the rubber matrix. In this work, the enhancement mechanism of GO on NR, SBR, and XNBR was studied by combining experiments with molecular dynamics (MD) simulation. The results show that GO/XNBR nanocomposites had the smallest potential energy difference (ΔWa), mean square displacement (MSD), and free volume fraction (FFV), resulting in excellent solvent resistance, and dynamic and mechanical properties. This study provides a new way to explore the macroscopic properties of rubber nanocomposites through molecular-level simulation.