Molecular Dynamics Study of Contribution of the Particle Surface Absorption Layer to the Thermal Conductivity of Nanofluids

In this article we studied the thickness and structure of absorption layer around nanoparticle and derived the thermal conductivity distribution based on the principle of Green-Kubo by equilibrium molecular dynamics simulation. The results showed that there is a 0.5-nm-thickness absorption layer with 50%~60% enhancement on atom number density and 200%~300% enhancement on thermal conductivity. It was found after analysis that the enhancement of thermal conductivity(TCE) is the result of both the enhancement of number density and the more ordered alignment of atoms within the absorption layer. Our work is expected to provide critical parameters for the establishment of the mathematical model for prediction of the thermal conductivity of various nanofluids.