Effect of the position of constriction on water permeation across a single-walled carbon nanotube

Linsong Wu, Fengmin Wu, Jianlong Kou, Hangjun Lu, Yang Liu

Research output: Journal article publicationJournal articleAcademic researchpeer-review

4 Citations (Scopus)


The transportation of water across a cell membrane facilitated by water channel proteins is fundamental to the normal water metabolism in all forms of life. It is understood that the narrow region in a water channel is responsible for gating or selectivity. However, the influence of the position of the narrow region on water transportation is still not thoroughly understood. By choosing a single-walled carbon nanotube (SWNT) as a simplified model and using molecular dynamics simulation, we have found that the water flux through the nanotube would change significantly if the narrow location moves away from the middle region along the tube. Simulation results show that the flux reaches the maximum when the deformation occurs in the middle part of nanotube and decreases as the deformation location moves toward the ends of the nanotube. However, the decrease of water flux is not monotonic and the flux gets the minimum near the ends. These interesting phenomena can be explained in terms of water-water interactions and water-SWNT interactions. It can be concluded that the regulation of water transportation through nanopores depends sensitively on the location of the narrow region, and these findings are helpful in devising high flux nanochannels and nanofiltration as well.
Original languageEnglish
Article number061913
JournalPhysical Review E - Statistical, Nonlinear, and Soft Matter Physics
Issue number6
Publication statusPublished - 16 Jun 2011

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Statistical and Nonlinear Physics
  • Statistics and Probability


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