Single-file diffusion of water inside narrow carbon nanorings

Mukherjee, Biswaroop ; Maiti, Prabal K. ; Dasgupta, Chandan ; Sood, A. K. (2010) Single-file diffusion of water inside narrow carbon nanorings ACS Nano, 4 (2). pp. 985-991. ISSN 1936-0851

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We use atomistic molecular dynamics (MD) simulations to study the diffusion of water molecules confined inside narrow (6,6) carbon nanorings. The water molecules form two oppositely polarized chains. It is shown that the effective interaction between these two chains is repulsive in nature. The computed mean-squared displacement (MSD) clearly shows a scaling with time Δθ2(t)~ t½, which is consistent with single-file diffusion (SFD). The time up to which the water molecules undergo SFD is shown to be the lifetime of the water molecules inside these chains. Simulations of "uncharged" water molecules inside the nanoring show the formation of several water chains and yield SFD. These observations conclusively prove that the diffusion is Fickian when there is a single chain of water and SFD is observed only when two or more chains are present.

Item Type:Article
Source:Copyright of this article belongs to American Chemical Society.
Keywords:Water; Carbon; Nanotube; Nanoring; Single-file Diffusion; Hydrophobicity; Transport; Hydrogen Bond
ID Code:22888
Deposited On:25 Nov 2010 13:54
Last Modified:28 May 2011 08:44

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