Equilibrium molecular dynamics simulation using Green-Kubo method is applied to find the thermo-physical properties of water and a water based nanofluid. The nanofluid used is dispersed single walled carbon nanotube (SWCNT) in liquid water. Each water molecule is modelled using a SPCE (single point charge extended) model. Intermolecular force in liquid water, and between water molecule and carbon nanotube have been determined by using Lennard-Jones potential. In this work, thermal conductivity and viscosity of water are determined as a function of temperature. Also, thermal conductivity of water-CNT nanofluid is evaluated at 300 K with different volume fractions of carbon nanotube in the nanofluid. Temperature effect on nanofluid thermal conductivity at a particular volume fraction of CNT is also studied. The numerical results obtained are compared with the available experimental data which shows a good agreement of results.

Keywords: Molecular dynamics simulation, Lennard-Jones potential, Green-Kubo formula, Auto-correlation function, Thermal conductivity.