HYDRODYNAMIC SLIP LENGTH OF WATER IN CARBON-BASED NANOCONFINEMENTS: A MOLECULAR DYNAMICS INVESTIGATION

AT Celebi and J Ghorbanian and A Beskok, ISI BILIMI VE TEKNIGI DERGISI- JOURNAL OF THERMAL SCIENCE AND TECHNOLOGY, 39, 137-149 (2019).

Molecular dynamics (MD) simulations of force-driven deionized water flows both in nanoscale periodic systems and in carbon-based nanoconfinements are performed. Carbon nanotubes (CNTs) and graphene nanochannels are considered to investigate the size and curvature effects on the slip length of water at a fixed thermodynamic state. Nanochannel flow simulations exhibit plug velocity profiles with large slip length at the interface that are modeled by Navier-type slip boundary condition. Large slip lengths are mainly due to the high surface density of carbon-based nanoconduits and weak interaction strengths between carbon atoms and water molecules. A constant slip length of 64 nm in graphene channels are observed for heights varying from 2.71 to 9.52 nm. However, considering comparable CNT diameters, slip lengths are found to be size-dependent. Slip length in CNTs decreases from 204 nm to approximately 68 nm with increased diameter.

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