A review on molecular dynamics simulations of nanofluids

This article provides an in-depth overview of molecular dynamics (MD) simulation method and its role in the study of nanofluids. Nanofluids are colloidal suspensions of nanoparticles in base fluids, they have garnered attention due to their excellent thermal and rheological properties. Molecular dynamics is a powerful computational simulation model that provides deep interpretations about the thermophysical properties, inter-molecular interactions and the key mechanisms that govern the structural and dynamical behaviour of nanofluids. This paper studies the different types and functioning of molecular dynamics. Also, analyses the existing studies of MD simulation on the properties of nanofluids particularly thermal conductivity, viscosity, specific heat capacity, density and stability. These properties are influenced by various factors of nanoparticles such as concentration, type, size, shape, aggregation etc. Analysis of the surface-to-volume ratio and thermal conductivity reveals that Cu–H₂O shows the highest increase in thermal conductivity, with a 17.06% rise surpassing all other nanofluids. Even though MD simulations can analyse all these properties, it remains essential to understand how various factors influence them and to uncover the underlying physical and chemical mechanisms driving these effects.