Enhanced thermal conductivity in Ag-H2O nanofluids by nanoparticles of different shapes: Insights from molecular dynamics simulation

The mechanism of thermal conductivity enhancements and influential factors make a lot of sense in the intensive investigation of nanofluids. While numerous studies have explored the effect of solid–liquid interfacial layers on thermal conductivity improvement in water-based nanofluids with diverse applications, investigations into the intrinsic mechanisms underlying interfacial layers in relation to nanoparticle shape remain limited. The thermal conductivity of water-based Ag-H2O nanofluids was investigated using molecular dynamics simulations of non-equilibrium molecular dynamics (NEMD), with emphasis placed on the shape and volume fraction of nanoparticles. The influence of nanofluid volume fraction on thermal conductivity was revealed through visual analysis of 3D smoothed surface plots, highlighting the positive correlation between thermal properties and increasing volume fraction of nanoparticles. Moreover, the contribution of different shapes of silver nanoparticles to thermal conductivity enhancement demonstrated an increasing trend with the corresponding growth in surface-to-volume ratio (S/V values associated with different particle shapes). For the volume fraction of 1.5%, the minimum thermal conductivity enhancement of 22.75% was observed for the spherical shape, while the maximum thermal conductivity enhancement of 25.51% was achieved with the triple-platelet particles. Importantly, the comprehensive analysis of radial distribution function (RDF) and mean square displacement (MSD) indicated the positive effect of interfacial nanolayers influenced by nanoparticles of various shapes on the thermal conductivity of nanofluids. This study provides valuable insights into the impact of nanoparticle shape on the thermal properties of nanofluids, opening up promising prospects for future molecular dynamics simulations.