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Title: Effect of the position of constriction on water permeation across a single-walled carbon nanotube
Authors: Wu, Linsong
Wu, Fengmin
Kou, Jianlong
Lu, Hangjun
Liu, Y.
Subjects: Cell membranes
Computer simulation
Molecular dynamics
Single-walled carbon nanotubes (SWCN)
Issue Date: Jun-2011
Publisher: American Physical Society
Source: Physical review E, statistical, nonlinear, and soft matter physics, June 2011, v. 83, no. 6, 061913, p. 1-8.
Abstract: 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.
Rights: Physical Review E © 2011 The American Physical Society. The Journal's web site is located at
Type: Journal/Magazine Article
DOI: 10.1103/PhysRevE.83.061913
ISSN: 1539-3755 (print)
1550-2376 (online)
Appears in Collections:ME Journal/Magazine Articles

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