Molecular dynamics study on the enhancement of high‐temperature friction and mechanical properties of perfluoroelastomers by carbon nanomaterials

Abstract The mechanical and frictional properties of pure perfluoroelastomer, graphene (GN)/perfluoroelastomer, and carbon nanotube (CNT)/perfluoroelastomer composite systems were investigated using molecular dynamics simulations. The influence of carbon nanomaterials on the glass transition temperature, mechanical properties, and frictional behavior of perfluoroelastomers at various temperatures was evaluated. The simulation results demonstrated that the addition of GN and CNTs increased the glass transition temperature of perfluoroelastomers to varying extents. CNTs enhanced the mechanical properties of perfluoroelastomers more effectively than GN, whereas GN provided superior improvement in frictional properties compared to CNTs. Analysis of stress–strain distribution, atomic motion trajectory, interaction energy, mass density, and temperature distribution, bond orientation parameters, radial distribution function (RDF), mean square displacement (MSD), and diffusion coefficients revealed the mechanisms and differences by which GN and CNTs enhance the mechanical and frictional properties of perfluoroelastomers. Highlights Carbon nanomaterials enhance perfluoroelastomer's high‐temperature performance. CNTs provide higher mechanical strength but lower wear resistance. GN nanosheets outperform CNTs in reducing friction and wear. Molecular dynamics simulations reveal distinct enhancement mechanisms.