Cited Article: Zhou, X. Equilibrium and kinetics: Water confined in carbon nanotubes as one-dimensional lattice gas
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Title:
Single-File Diffusion of Water Inside Narrow Carbon Nanorings
Authors:
Mukherjee, B; Maiti, PK; Dasgupta, C; Sood, AK
Author Full Names:
Mukherjee, Biswaroop; Maiti, Prabal K.; Dasgupta, Chandan; Sood, A. K.
Source:
ACS NANO 4 (2): 985-991 FEB 2010
Language:
English
Document Type:
Article
Author Keywords:
water; carbon; nanotube; nanoring; single-file diffusion; hydrophobicity; transport; hydrogen bond
KeyWords Plus:
ONE-DIMENSIONAL DIFFUSION; LONG-TIME LIMIT; NANOTUBES; CHANNEL; EQUILIBRIUM; CONFINEMENT; BOUNDARIES; PARTICLES; KINETICS; LATTICE
Abstract:
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 <Delta theta(2)(t)> similar to t(1/2), 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.
Reprint Address:
Mukherjee, B, Indian Inst Sci, Dept Phys, Ctr Condensed Matter Theory, Bangalore 560012, Karnataka, India.
Research Institution addresses:
[Mukherjee, Biswaroop; Maiti, Prabal K.; Dasgupta, Chandan] Indian Inst Sci, Dept Phys, Ctr Condensed Matter Theory, Bangalore 560012, Karnataka, India; [Dasgupta, Chandan] Jawaharlal Nehru Ctr Adv Sci Res, Condensed Matter Theory Unit, Bangalore 560064, Karnataka, India
E-mail Address:
biswa@physics.iisc.ernet.in
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Cited Reference Count:
43
Times Cited:
0
Publisher:
AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Subject Category:
Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary
ISSN:
1936-0851
DOI:
10.1021/nn900858a
IDS Number:
556ZI
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