Molecular dynamics simulations of the rheological properties of graphene–PAO nanofluids

Graphene is a promising additive for lubricants. The rheological properties of graphene nanofluids have a significant impact on the tribological performance of base oil. In this case, rheological properties including viscosity, density, mean square displacement and diffusion coefficient of graphene–PAO nanofluids were investigated by using the nonequilibrium molecular dynamics simulations in order to understand the effects of graphene on the rheological properties of base oil under extreme conditions. The molecular dynamics model was validated according to the experimental and numerical statistics reported by other researchers. The simulation results reflected that the viscosity of base oil was effectively improved by adding graphene nanoparticles. As the concentration of graphene increased, the viscosity of nanofluids becomes higher. However, the diffusion coefficient reached its highest value (3.73 × 10⁻⁹ m²/s) with nanofluids containing two pieces of graphene in the system. Furthermore, we found that the graphene played a more significant role in enhancing the viscosity of base oil at high temperature and pressure. The viscosity was especially improved by 290.2% at 0.1 MPa, 500 K. The boiling point of the base oil became higher than 800 K after adding graphene. To our best knowledge, this work is the first study of the rheological properties of graphene–PAO nanofluids using molecular dynamic simulations.