Equilibrium and nonequilibrium transport of oxygen in carbon nanotubes

Ki Ho Lee; Susan B. Sinnott

doi:10.1021/nl0502219

Equilibrium and nonequilibrium transport of oxygen in carbon nanotubes

Ki Ho Lee, Susan B. Sinnott

Materials Science and Engineering

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

47 Scopus citations

Abstract

The equilibrium and nonequilibrium transport of O ₂ through open-ended, hydrogen-terminated, single-walled carbon nanotubes is examined using classical molecular dynamics simulations. It is found in both cases that the O ₂ forms well-defined layers around the nanotube interior and/or exterior, and that molecular transport approaches normal mode-diffusion as the nanotube diameter increases. The interactions between the O ₂ and the nantubes are stronger than that among the O ₂, and this difference increases as the nanotube diameter decreases.

Original language	English (US)
Pages (from-to)	793-798
Number of pages	6
Journal	Nano letters
Volume	5
Issue number	4
DOIs	https://doi.org/10.1021/nl0502219
State	Published - Apr 2005

All Science Journal Classification (ASJC) codes

Bioengineering
General Chemistry
General Materials Science
Condensed Matter Physics
Mechanical Engineering

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10.1021/nl0502219

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title = "Equilibrium and nonequilibrium transport of oxygen in carbon nanotubes",

abstract = "The equilibrium and nonequilibrium transport of O 2 through open-ended, hydrogen-terminated, single-walled carbon nanotubes is examined using classical molecular dynamics simulations. It is found in both cases that the O 2 forms well-defined layers around the nanotube interior and/or exterior, and that molecular transport approaches normal mode-diffusion as the nanotube diameter increases. The interactions between the O 2 and the nantubes are stronger than that among the O 2, and this difference increases as the nanotube diameter decreases.",

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AB - The equilibrium and nonequilibrium transport of O 2 through open-ended, hydrogen-terminated, single-walled carbon nanotubes is examined using classical molecular dynamics simulations. It is found in both cases that the O 2 forms well-defined layers around the nanotube interior and/or exterior, and that molecular transport approaches normal mode-diffusion as the nanotube diameter increases. The interactions between the O 2 and the nantubes are stronger than that among the O 2, and this difference increases as the nanotube diameter decreases.

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Equilibrium and nonequilibrium transport of oxygen in carbon nanotubes

Abstract

All Science Journal Classification (ASJC) codes

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