Atomic-Scale Insights into the Dynamic Friction Regulation Mechanisms of Nanolubricant Molecules at the Fe/PTFE Interface

Surface and interface science play an important role in the tribological properties of materials. Recently, research in this field has extended from the macroscopic scale to the molecular level to elucidate energy dissipation and structural evolution mechanisms at sliding interfaces. In this work, we propose a nanolubricant strategy based on carbon nanocages (CNCs). Three types of lubricating molecules—oleylamine (amine), oleic acid (carboxyl), and stearyl alcohol (hydroxyl)—were encapsulated into a polytetrafluoroethylene (PTFE) matrix to construct a composite tribological interface model. Molecular dynamics simulations were employed to investigate the interfacial enrichment, diffusion, and interaction mechanisms of these molecules with PTFE chains and the Fe counterface. Particular emphasis was placed on how different functional groups regulate energy transfer and dissipation pathways. This study deepens the molecular–level understanding of structure–lubrication relationships and provides theoretical guidance for designing high–performance polymer–based tribological materials.