Molecular dynamics simulations of thin-film evaporation: The influence of interfacial thermal resistance on a graphene-coated heated silicon substrate

Abstract

Two-phase liquid cooling on nanoengineered surfaces has shown great promise for tackling overheating in high performance microelectronics. At the nanoscale, phase change heat transfer can be affected substantially by the thermal resistance at the solid–liquid interface (also known as the Kapitza resistance). For example, surface modification by nanocoatings has been shown to efficiently enhance boiling heat transfer. However, there have been few studies on the effect of the Kapitza resistance on thin-film evaporative heat transfer. Here, the transport behavior of a liquid argon nanofilm evaporating on silicon (100) surfaces coated with different layers of graphene is analyzed using non-equilibrium molecular dynamics (MD) simulations. The results show that increasing layers of graphene coatings lead to a 136% increase in the Kapitza resistance and a 62% reduction in the evaporation rate. The large increase in Kapitza resistance is attributed to the strong repellence between graphene and argon molecules, manifested by a higher contact angle. These findings demonstrate the dominant role of interfacial thermal transport in the evaporation behavior of thin liquid films, and provide guidelines for selecting new materials when designing nanoengineered surfaces to realize improved evaporative cooling performance. • MD simulations of evaporation of liquid Ar on Si coated with graphene. • Influence of surface wettability on Kapitza resistance and evaporation. • Strong correlation between evaporative heat transfer and intermolecular interaction at solid–liquid interface.