Thermophysical properties of graphene and hexagonal boron nitride nanofluids: A comparative study by molecular dynamics

Abstract Equilibrium Molecular Dynamics (EMD) is applied to compute thermal conductivity and specific heat of nanofluid containing graphene nanosheet (GNS) and hexagonal boron nitride nanosheet (hBNNS) with water as a base fluid, through Green-Kubo framework. The effect on thermal conductivity and specific heat with the increase of nanosheets and temperature (293- 323K) has been studied. Statistical calculation procedure has been implemented to calculate the specific heat of GNS and hBNNS nanofluids. The simulation results show specific heat and thermal conductivity of hBNNS nanofluid is higher than GNS nanofluids. Thermal conductivity increases and specific heat decreases with the increase of GNS and hBNNS nanosheet number in water. Mean Square Displacements (MSD) studies on nanofluids have been done to investigate the mechanism of enhanced thermal transport by calculation the diffusion coefficient in the liquid phase. Molecular dynamics simulation results agree well with the experimental results. This comparative study with loading and temperature effect will be interesting for further investigation in this type of nanofluids.