Water filling in carbon nanotubes with different wettability and implications on nanotube/water heat transfer via atomistic simulations

A Casto and FM Bellussi and M Diego and N Del Fatti and F Banfi and P Maioli and M Fasano, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 205, 123868 (2023).

DOI: 10.1016/j.ijheatmasstransfer.2023.123868

The peculiar heat and mass transfer properties of Carbon Nanotubes (CNTs) envision promising applica-tions in nanoengineering and nanofluidic devices, such as heat sinks and desalination membranes. How- ever, a comprehensive understanding of the intertwined effects of mass transfer (entrance and exit of liquid molecules inside CNTs) and heat transfer mechanisms (thermal exchange at the CNT/solvent inter-face) as a function of the properties of CNT surface is currently incomplete. In this work, we use molec-ular dynamics simulations to study heat and mass transfer in single wall CNTs with (5,5) and (10,10) chirality immersed in water. We present a sensitivity analysis where, starting from different choices of interaction potentials between CNTs and water molecules, we deduce the corresponding CNT/water wet-ting parameters, we model fill-in and fill-out water dynamics and arrangement of water molecules at the equilibrium. Spontaneous water entrance into CNTs is examined and a single energy parameter to model water filling is introduced. Secondly, we compute the CNT/water thermal boundary resistance for the dif-ferent wetting properties. In perspective, this work supports a more rational design of CNT-based devices operating in nanothermal and nanobiological environments.(c) 2023 Elsevier Ltd. All rights reserved.

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