LAUSR

In addition to electrical insulation properties, the thermal properties of nanodielectrics, such as glass transition temperature, thermal expansion coefficients, thermal conductivity, and mechanical properties, including Young’s modulus, bulk modulus, and shear modulus, are also very important. This paper describes the molecular dynamics simulations of epoxy resin doped with SiO2 nanoparticles and with SiO2 nanoparticles that have been surface grafted with hexamethyldisilazane (HMDS) at 10% and 20% grafting rates. The results show that surface grafting can improve certain thermal and mechanical properties of the system. Our analysis indicates that the improved thermal performance occurs because the formation of thermal chains becomes easier after the surface grafting treatment. The improved mechanical properties originate from two causes. First, doping with SiO2 nanoparticles inhibits the degree of movement of molecular chains in the system. Second, the surface grafting treatment weakens the molecular repulsion between SiO2 and epoxy resin, and the van der Waals excluded region becomes thinner. Thus, the compatibility between SiO2 nanoparticles and polymers is improved by the grafting treatment. The analysis method and conclusions in this paper provide guidance and reference for the future studies of the thermal and mechanical properties of nanodielectrics.