Molecular dynamics analysis of water flow through a multiply connected carbon nanotube channel

E Papadopoulou and GW Kim and P Koumoutsakos and G Kim, CURRENT APPLIED PHYSICS, 45, 64-71 (2023).

DOI: 10.1016/j.cap.2022.11.003

The filling process of nanoconduits is an active research topic. In this study, we use molecular dynamics simulations to identify the filling process of water molecules in a multiply connected carbon nanotube (MCCNT). For water permeation, a local change in the channel cross- section affects the water filling of MCCNTs because it may lead to irregularities in the permeation profile. A decrease in hydrogen bonds at the junctions of the structure characterizes the permeability of MCCNTs. In contrast to pristine CNTs, the complex nanochannel exhibits a different imbibition profile due to the energy changes at the junction. Next, we examine the local water density and velocity patterns in MCCNT channels to understand how junction regions affect steady-state water transport. We find that there is congestion and irregularities in steady water flow density and velocity profiles. Through this study, we expect to develop effective channels with more complex geometries for water purification and drug delivery.

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