Molecular dynamics and experimental study of mechanical and tribological properties of graphene‐reinforced nitrile butadiene rubber–phenolic resin composites

Abstract The mechanical and tribological properties as well as the microstructural characteristics of five groups of nitrile butadiene rubber (NBR)/graphene (GE)/phenolic resin (PF) composites were systematically investigated using a combination of experimental and molecular dynamics (MD) simulation methods. Experiments confirmed that PF effectively enhanced the mechanical properties of NBR, including the crosslinking density, hardness, and compression permanent deformation, along with its tribological performance under various working conditions. MD simulations further clarified the tribological mechanism of the NBR/GE/PF composites from a microscopic perspective, highlighting the pivotal role of the hydrogen‐bonding network. PF15 exhibited low wear and mobility during friction owing to its robust hydrogen‐bonding network. Highlights Combined experiments and simulation for NBR performance analysis. Investigated the tribological properties of NBR/GE/PF under various conditions. Hydrogen bonding in NBR/GE/PF was achieved via simulation. A good correlation was found between experimental results and simulation data.