Unexpected Behavior in Thermal Conductivity of Confined Monolayer Water

• Published in: The journal of physical chemistry. B 2023-05, Vol.127 (18), p.4090-4098
• Main Authors: Zhao, Zhixiang, Jin, Yonghui, Zhou, Runfeng, Sun, Chengzhen, Huang, Xiang
• Format: Article
• Language: English
• Subjects: B: Liquids; Chemical and Dynamical Processes in Solution
• ISSN: 1520-6106; 1520-5207
• DOI: 10.1021/acs.jpcb.2c07506

Monolayer water can be formed under extreme confinement and will present distinctive thermodynamic properties compared with bulk water. In this work, we perform molecular dynamics simulations to study the thermal conductivity of monolayer water confined in graphene channels, finding an unexpected way of thermal conductivity of monolayer water dependent on its number density, which has a close correlation with the structure of water. The monolayer water is in an amorphous state, and its thermal conductivity increases linearly with the area density when the water density is low at first. Then, the thermal conductivity increases as the number density of water rises, which is attributed to the formation of a crystal structure and the reduction of crystal defects as the number of water molecules increases. After reaching the zenith, the thermal conductivity decreases rapidly owing to the formation of a wrinkle structure of monolayer water with excessive water molecules, which weakens the phonon dispersion. Moreover, we further investigate the remarkable effects of the channel height on both the structure and thermal conductivity of monolayer water. In summary, this study demonstrates the close connection between the thermal conductivity of monolayer water and its structure, contributing to not only expanding the understanding of the thermodynamic property of nanoconfined water but also benefiting the engineering applications for nanofluidics.