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The experimental and Molecular Dynamics (MD) simulation studies of nanofluids have substantially gained traction among many researchers in recent years as both studies complement each other. The main aim of this work is to investigate the stability, thermal conductivity (TC) and rheological behavior of copper oxide (CuO) based nanofluids at different particle concentrations (0.1–2.0%) and temperatures (20–60 °C) with the use of experimental and atomistic study. Nanofluid appears as a non-Newtonian fluid with a shear rate between 12 and 232 s −1  and they exhibit shear thickening behavior. MD study has confirmed the presence of nanolayer and enhanced self-diffusion coefficient of water which have been attributed to the viscosity and TC enhancement of the nanofluid. The maximum enhancement of TC is found to be 7% for CuO-SDS nanofluid over the base fluid at the highest concentration and temperature. The percentage of TC enhancement increases with temperature and concentration. MD study has also confirmed the same with a maximum error of 11% at the lowest temperature. Viscosity ratio of nanofluid increases with temperature and concentration. The same has been investigated using Green-Kubo formalism via MD and observed a maximum error of 8% at the lowest temperature.

Experimental and molecular dynamics approach to evaluate the thermo-rheological properties of CuO nanofluids for heat transfer application