Molecular simulation study of water transport through aquaporin-inspired pore geometry
M Shahbabaei and D Kim, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 31, 3845-3851 (2017).
Water permeation dynamics through hourglass-shaped nanopore is addressed by using Molecular dynamics (MD) simulations. The objective of this research is to understand the variation of the length on water transport in hourglass-shaped pore. We found that the water flow decreases with length due to the hydrodynamic resistance at the entrances, that has large contribution on water flow. Moreover, it was shown that water flux decreases as the length increases, which is consistent with the experimental study. The fluctuations of the density profiles at the center of the pore reduce as the length increases, which is an indication of fast local permeability through highly continuous motion. The pore surface becomes highly frictionless with increasing the length due to the low water-wall interaction. On the other hand, the hydrodynamic resistance (viscos dissipation) at the center of the pore decreases as the length increases, whereas the entrance effect can be highlighted. The MSD curve indicates a Fickian diffusion with increasing the length, even though a Single-file diffusion is expected. It can be found that the changing the cone angle affects on flow rate enhancement through hourglass-shaped nanochannels.
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