Achievements and Prospects of Molecular Dynamics Simulations in Thermofluid Sciences

Abstract

In the last decades, molecular dynamics (MD) simulations established as an important tool for solving fluid flow and heat transfer problems at the nanoscale, with a significant perspective impact on a wide range of industrial and scientific applications. As usual, this happened with several scholarly papers on this topic being published in the same period. The present article provides a thorough review of molecular dynamics (MD) simulations in the domain of fluid flow and heat transfer. In the first section, a survey of the physical modelling of heat transfer phenomena by MD simulations is presented, focusing on bubble and droplet nucleation and interfacial thermal behaviours. Subsequently, MD simulations of fluid flow and heat transfer in nanochannels are discussed, including adiabatic flow, convective heat transfer, and two-phase flow. Particular emphasis was placed on critical phenomena such as evaporation and condensation, to assess the effects of confinement within nanochannels. Finally, some of the current and emerging challenges in MD simulations and suggests future research directions are discussed.