Molecular Dynamics Simulation and Experimental Investigation of the Mechanical and Tribological Properties of Nanomaterial‐Reinforced Perfluoroelastomer Composites

ABSTRACT The present study aims to develop high‐performance perfluoroelastomer (FFKM) capable of operating under diverse service conditions. Molecular dynamics simulations were employed to investigate the microscopic interactions between various nanofillers and the FFKM matrix. This included analyses of energy variations, radial distribution functions, and molecular chain orientation. A series of complementary experimental characterizations were conducted in order to examine the tensile failure behavior and elucidate the microscopic mechanisms of friction and wear. The results confirmed the accuracy of the microscopic interaction mechanisms obtained from simulation. An appropriate increase in hardness effectively enhanced tensile strength and modulus while reducing both the friction coefficient and wear rate. The incorporation of nanomaterials has been demonstrated to transform the tensile failure mode of FFKM from predominantly brittle fracture to predominantly plastic deformation. Among the composites, carbon nanotubes/perfluoroelastomer exhibited the best overall mechanical performance, graphene nanosheets/perfluoroelastomer demonstrated the lowest friction coefficient, and nano‐silica/perfluoroelastomer showed superior cleanliness performance, making it advantageous in applications requiring high purity.