Influence of surface wettability on thermal transport in colloidal quantum dots within aqueous environments

YN Liu and YC Li and WD Zheng and SH Li and WL Ong and SQ Hu and C Shao, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 248, 127218 (2025).

DOI: 10.1016/j.ijheatmasstransfer.2025.127218

Understanding the thermal transport of colloidal quantum dots (QDs) in aqueous environments is critical for applications such as bioimaging, and nanomedicine. However, the intricate interplay between surface wettability and the structure of the interfacial water layer complicates the thermal transport mechanisms. This study employs molecular dynamics simulations to investigate the thermal transport behavior of QD superlattices in water, focusing on the effect of surface wettability and water concentration. Our results reveal that variations in surface wettability significantly influence interfacial thermal transport properties by altering hydrogen bond formation and the spacial dirstribution of interfacial water molecules. Hydrophilic QDs exhibit the highest thermal conductivity and interfacial thermal conductance, attributed to the penetration of water molecules into the void regions between QDs. The thermal conductivity decomposition further indicates a transition from conduction-dominated to a convection-dominated mechanism as the water concentration increases. These findings provide a theoretical framework for understanding the role of wettability in QD thermal transport and offer guidance for optimizing thermal properties through tailored surface modification of QDs.

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