Using molecular dynamics simulations to investigate the effect of the interfacial nanolayer structure on enhancing the viscosity and thermal conductivity of nanofluids

Abstract To understand the remarkable enhancements in viscosity and thermal conductivity of nanofluids, a molecular dynamics (MD) simulation approach was used to investigate the structure and thickness of the interfacial layer and obtain values for radial distribution function, g(r), viscosity, and thermal conductivity of Cu/water nanofluids with volume fractions and temperatures ranging from 0.5–2 vol% and 293–333 K, respectively. The results revealed that value of g(r) was much higher in the first molecular nanolayer compared to the second layer, indicating that greater numbers of water molecules are present in the first layer, which reduces contact thermal resistance and improves thermal conductivity of nanofluids. Moreover, while value of g(r) increased with increasing Cu volume fraction and decreased with temperature, nanolayer thickness was unchanged with temperature at each volume fraction, indicating that intermolecular forces intensify in the first nanolayer. Macroscopically, viscosity and thermal conductivity of the nanofluids increased at higher volume fractions, showing increases of 71.7% and 75% for viscosity, and 41.7% and 53.3% for thermal conductivity at 0.5 and 2 vol%, respectively, compared to water at 333 K. These results, although obtained for Cu/water systems, can provide useful insights into structural and transport properties of nanofluids in general.