Spatial diffusion of water in carbon nanotubes: From fickian to ballistic motion

A. Barati Farimani; N. R. Aluru

doi:10.1021/jp205877b

Spatial diffusion of water in carbon nanotubes: From fickian to ballistic motion

A. Barati Farimani, N. R. Aluru

Mechanical Science and Engineering

Research output: Contribution to journal › Article › peer-review

Abstract

We investigate the spatial variation of the axial, radial, and tangential diffusion coefficients in carbon nanotubes (CNTs) of various diameters. The effect of confinement and CNT wall on the diffusion coefficient is studied. On the basis of the spatial variation of the diffusion coefficient, the diffusion mechanisms in different regions of the nanotube are identified. The dependence of the diffusion coefficient on the carbon-water interaction parameter is investigated. The average diffusion coefficient in the nanotube as a function of the nanotube diameter is computed, and the diffusion mechanisms, including the transition regimes, are identified. The results are analyzed via hydrogen bonds and water orientations.

Original language	English (US)
Pages (from-to)	12145-12149
Number of pages	5
Journal	Journal of Physical Chemistry B
Volume	115
Issue number	42
DOIs	https://doi.org/10.1021/jp205877b
State	Published - Oct 27 2011

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Surfaces, Coatings and Films
Materials Chemistry

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10.1021/jp205877b

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abstract = "We investigate the spatial variation of the axial, radial, and tangential diffusion coefficients in carbon nanotubes (CNTs) of various diameters. The effect of confinement and CNT wall on the diffusion coefficient is studied. On the basis of the spatial variation of the diffusion coefficient, the diffusion mechanisms in different regions of the nanotube are identified. The dependence of the diffusion coefficient on the carbon-water interaction parameter is investigated. The average diffusion coefficient in the nanotube as a function of the nanotube diameter is computed, and the diffusion mechanisms, including the transition regimes, are identified. The results are analyzed via hydrogen bonds and water orientations.",

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Y1 - 2011/10/27

N2 - We investigate the spatial variation of the axial, radial, and tangential diffusion coefficients in carbon nanotubes (CNTs) of various diameters. The effect of confinement and CNT wall on the diffusion coefficient is studied. On the basis of the spatial variation of the diffusion coefficient, the diffusion mechanisms in different regions of the nanotube are identified. The dependence of the diffusion coefficient on the carbon-water interaction parameter is investigated. The average diffusion coefficient in the nanotube as a function of the nanotube diameter is computed, and the diffusion mechanisms, including the transition regimes, are identified. The results are analyzed via hydrogen bonds and water orientations.

AB - We investigate the spatial variation of the axial, radial, and tangential diffusion coefficients in carbon nanotubes (CNTs) of various diameters. The effect of confinement and CNT wall on the diffusion coefficient is studied. On the basis of the spatial variation of the diffusion coefficient, the diffusion mechanisms in different regions of the nanotube are identified. The dependence of the diffusion coefficient on the carbon-water interaction parameter is investigated. The average diffusion coefficient in the nanotube as a function of the nanotube diameter is computed, and the diffusion mechanisms, including the transition regimes, are identified. The results are analyzed via hydrogen bonds and water orientations.

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Spatial diffusion of water in carbon nanotubes: From fickian to ballistic motion

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