Investigation of different nanoparticles properties on the thermal conductivity and viscosity of nanofluids by molecular dynamics simulation

Abstract The mechanisms of thermal conductivity enhancement and the factors influencing viscosity are of great interest in the study of nanofluids, while molecular dynamics (MD) simulations considering nanofluids provide more accurate predictions of microscopic properties than conventional experimental studies. MD simulations of non-equilibrium molecular dynamics and reversing perturbation non-equilibrium molecular dynamics methods were used to study thermal conductivity and viscosity, taking into account a variety of influencing factors, as well as nanoparticle material and volume fraction. Through the analysis of the number density distribution, radial distribution function (RDF), and mean square displacement (MSD), the influences of different nanoparticles (Ag, Cu, Au, and Fe) were described and investigated: Ag particles contribute to 47.0% increase in thermal conductivity of 2.5 vol% nanofluids; Au particles improved the viscosity of 2.5 vol% nanofluids by 20.2%; the number density distribution showed positive linear relationship with the atomic mass; the results of MSD and RDF (mean square displacement and radial distribution function) in combination indicated a positive effect of interfacial nanolayer. The results of this research provide important perspectives for comprehending the impacts of multiple nanoparticles on the micro-thermal properties of nanofluids and also highlight the simulation potential of Au–Ar nanofluids.