▎ 摘　　要

Interfacial water has been estimated to mediate the thermal coupling at the interface between biological tissues and graphene/graphene oxide (GO)-based bio-nano devices, while the interfacial energy transfer is limited by the extreme thermal resistance between graphene and water due to the inherent vibration mismatch and the weak interaction. Oxygen-containing functional groups on the surface of GO form hydrogen bonds (H-bonds) with water, which enhances interfacial interaction and promotes thermal transport at the interface, thereby GO/water model is used to investigate the effects of H-bonds on the thermal boundary conductance (TBC). The results reveal that both the density and distribution of hydroxyl groups affect the interfacial H-bonds and further affect the thermal transport at interface. TBC increases initially with the increased H-bond density and then reaches a plateau when H-bond density reaches saturation. The homogeneously distributed hydroxyl groups form more H-bonds with water molecules than the clustered pattern, and results in more efficient interfacial thermal transfer. The variation of TBC with oxidation concentration can be explained by the mass density depletion length and the density of interfacial H-bonds. Our study highlighted the key role of H-bonds in regulating interfacial thermal transfer and provides theoretical basis and guiding methodology for thermal dissipation of graphene and GO-based bioelectronic devices. (c) 2021 Elsevier Ltd. All rights reserved.