Thermal conductivity of water base nanofluids containing loaded graphene nanosheets using molecular dynamics simulation

Abstract

Thermo-physical properties of graphene water base nanofluids have been studied. The Equilibrium Molecular Dynamics (EMD) is applied for computing the thermal conductivity of water base nanofluids containing graphene nanosheet. The Green-Kubo framework and SPC/E (simple point charge/extended) water model has been chosen for this simulation. The interaction between water molecules and graphene carbon atoms have been modeled by Lennard-Jones(L-J) potential combined with coulomb potential. Simulations were conducted at temperature (283 K) and atmospheric pressure with the Berendsen algorithm. The system was initially run for100 Ps under the NVT (constant number, constant volume, constant temperature) ensemble conditions. The increasing nature of thermal conductivity of pure water with the increase of different wt% loading of graphene nanosheet has been observed.