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

• Published in: Current applied physics 2023-01, Vol.45, p.64-71
• Main Authors: Papadopoulou, Ermioni, Kim, Gwan Woo, Koumoutsakos, Petros, Kim, Gunn
• Format: Article
• Language: English
• Subjects: Imbibition; Molecular dynamics; Multiply connected carbon nanotube; Nanofluidics; Water transport
• ISSN: 1567-1739; 1878-1675
• 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. •We study pressure-driven water transport through complex nanotubes with locally varying cross-sectional areas.•Energy changes at junctions alter the imbibition profiles of complex nanochannels.•Local energy drop at the junction is caused by the breakage of the hydrogen bond network within the small radius CNT arm.•Congestion and density irregularities dominate the MCCNT inlet junction region at a steady flow.