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Materials 2015, 8(11), 7257-7268; doi:10.3390/ma8115380

Molecular Dynamics Simulation of the Effect of Angle Variation on Water Permeability through Hourglass-Shaped Nanopores

Department of Mechanical Engineering, Sogang University, Seoul 04107, Korea
Nano-Mechanical Systems Research Division, Korea Institute of Machinery and Materials, Daejeon 34103, Korea
Author to whom correspondence should be addressed.
Academic Editor: Wen-Hsiang Hsieh
Received: 25 August 2015 / Accepted: 23 October 2015 / Published: 29 October 2015
(This article belongs to the Special Issue Selected Papers from ICBEI2015)
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Water transport through aquaporin water channels occurs extensively in cell membranes. Hourglass-shaped (biconical) pores resemble the geometry of these aquaporin channels and therefore attract much research attention. We assumed that hourglass-shaped nanopores are capable of high water permeation like biological aquaporins. In order to prove the assumption, we investigated nanoscale water transport through a model hourglass-shaped pore using molecular dynamics simulations while varying the angle of the conical entrance and the total nanopore length. The results show that a minimal departure from optimized cone angle (e.g., 9° for 30 Å case) significantly increases the osmotic permeability and that there is a non-linear relationship between permeability and the cone angle. The analysis of hydrodynamic resistance proves that the conical entrance helps to reduce the hydrodynamic entrance hindrance. Our numerical and analytical results thus confirm our initial assumption and suggest that fast water transport can be achieved by adjusting the cone angle and length of an hourglass-shaped nanopore. View Full-Text
Keywords: hourglass-shaped pore; cone angle; hydrodynamic permeability; molecular dynamics hourglass-shaped pore; cone angle; hydrodynamic permeability; molecular dynamics

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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

Tang, D.; Li, L.; Shahbabaei, M.; Yoo, Y.-E.; Kim, D. Molecular Dynamics Simulation of the Effect of Angle Variation on Water Permeability through Hourglass-Shaped Nanopores. Materials 2015, 8, 7257-7268.

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