Effect of surface wettability on thermal conductance of Cu-water interface: A molecular dynamics study

Abstract

As micro and nano-scale devices move toward higher integration and miniaturization, efficient thermal management has become increasingly vital. Among the key factors influencing heat dissipation at the nano-scale is the regulation of solid-liquid interfaces. However, the mechanism by which surface wettability alters the interfacial water structure—and consequently affects interfacial thermal transport—remains insufficiently understood. To address this gap, molecular dynamics (MD) simulations were employed to investigate interfacial thermal transport behaviors in Cu-water nanochannels, with a specific focus on the role of wettability in modulating the dynamic characteristics of interfacial water molecules. The results demonstrate that increased wettability significantly enhances thermal boundary conductance (TBC), primarily by promoting the formation of denser and more stable H-bond networks at the interface. This study highlights the critical role of interfacial H-bonding in regulating thermal transport and provides valuable insights for optimizing thermal efficiency in nanofluidic and nanoelectronic systems.