A comparative study of the effect of carbon nanomaterials on the thermophysical and mechanical properties of perfluoroelastomers: molecular dynamics simulation

This study employs perfluoroelastomers (FFKM) as the matrix material, with graphene, carbon nanotubes, hydroxyl-functionalized graphene (OH-GNS), and hydroxyl-functionalized carbon nanotubes as reinforcing fillers. Utilizing molecular dynamics (MD) simulation methods, the influences of diverse carbon nanomaterials on the thermophysical and mechanical properties of FFKM were thoroughly examined. Based on Fourier's law, thermal conductivity within the composite system was calculated using the reverse non-equilibrium method; the thermal expansion coefficient was determined through the volumetric expansion method, and the glass transition temperature was ascertained using the specific volume method. The mechanical properties of the composites were evaluated using the constant strain rate method. MD simulation results indicate that incorporating carbon nanomaterials significantly enhances both the thermophysical and mechanical properties of FFKM. Among the four sorts of nanofillers studied, OH-GNS exhibited the most prominent improvement. By analyzing the mean squared displacement and radial distribution function of different composite systems from a spatial structure perspective, as well as the system potential energy and interaction energy between the matrix and fillers from an energetic perspective, this study elucidates the differing mechanisms by which diverse carbon nanomaterials affect the thermophysical and mechanical properties of FFKM.