Tribological Properties of Fullerene‐Enhanced Fluororubber: A Reactive Force Field Molecular Dynamics Simulation

ABSTRACT The friction process of fluororubber (FKM) seals was found to involve intricate mechanical–chemical coupling effects. To investigate the underlying mechanisms, the tribological behavior of FKM was examined using ReaxFF molecular dynamics simulations at various temperatures (300, 500, 700, and 1000 K). Molecular models of the FKM and FKM/fullerene (C 60 ) were established to assess the tribological properties of FKM under the influence of temperature and fillers. Notable improvements in shear resistance and thermal stability of the FKM matrix were observed with C 60 incorporation, which was accompanied by reduced abrasion loss. The C 60 enhanced intermolecular interactions with its structure, thereby improving material stability and indirectly boosting matrix wear resistance. The suppression of CC bond cleavage and reduction in side‐chain hydrogen/fluorine atoms generation were demonstrated by C 60 across the temperature range of 300–700 K. This action indirectly boosted FKM's high‐temperature tribological performance. Severe degradation of the mechanical properties in FKM was observed at 1000 K. This work provides a theoretical method for studying the tribological performance of FKM at different temperatures.