Water flow inside various geometric nano-confinement channels

XJ Xu and YY Zhao and JC Wang and N Zhang and CL Wang and JC Zhang and N Wei, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 24633-24639 (2020).

DOI: 10.1039/d0cp04491a

In nano-confined systems, the properties of a fluid are different from those of macroscopic systems, and the properties of a nanotube can significantly affect water transport. However, our knowledge of the effects of nanotube shape is far from adequate. In the present work, we study the properties of a fluid transporting in different nano-confined configurations by molecular dynamics simulations. This study is aimed at gaining insight into the transport of water molecules in carbon nanotubes with different configurations. We find that the closer of channel shape to the circular nanotube (more sides of the channel), the lower friction coefficient of the solid-liquid interface has and the friction coefficient of nanochannels increases with R when R < 1.0 nm. The friction coefficient converges to a stable value (close to the friction coefficient of graphene/water) when R > 1.0 nm. A variety of configurations leads to the variation of the fluid properties in nanotubes. Our results can be applied to the nanofluid properties of a complex channel structure and water nanochannel microscopic design.

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