A review on the role of molecular dynamics in discovering behaviors, heat transfer, and properties of nanofluids

This paper presents a comprehensive review of the application of molecular dynamics (MD) simulations in modeling the flow behavior of nanofluids (NFs). NFs, consisting of nanoparticles (NPs) suspended within base fluids, have garnered substantial attention due to their enhanced heat transfer (HTR) capabilities. However, capturing the intricate behavior of NFs at the atomic scale remains a significant challenge. MD simulations have proven to be a powerful approach for investigating the microscopic mechanisms underlying these advanced properties. In MD simulations, atoms and molecules are treated as point masses interacting via predefined force fields. Through the simulation of their dynamics under specific conditions, critical properties of NFs such as viscosity, shear thinning behavior, and thermal conductivity (THC) can be quantitatively assessed. Furthermore, MD studies provide detailed insights into the intermolecular interactions between NPs and the base fluid, shedding light on key mechanisms responsible for the stability, aggregation, and overall behavior of NFs. These simulations have also contributed to a deeper understanding of how NPs interact with various additives, revealing their role in enhancing NF stability and mitigating aggregation. Although MD simulations offer significant insights, they face inherent limitations, particularly in the need for highly accurate force fields to ensure reliable results, and the constraints imposed by computational resources, which restrict system size and simulation duration. Despite these limitations, MD simulations remain an indispensable tool for unraveling the complex behavior of NFs, facilitating their optimized design and broader application across advanced technologies. © 2024 Elsevier B.V.