期刊
ACS NANO
卷 4, 期 2, 页码 985-991出版社
AMER CHEMICAL SOC
DOI: 10.1021/nn900858a
关键词
water; carbon; nanotube; nanoring; single-file diffusion; hydrophobicity; transport; hydrogen bond
类别
资金
- Department of Science & Technology, India
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 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.
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