Liquid dimethyl sulphoxide confined by carbon nanotubes

Here, we report the molecular dynamics simulation on liquid dimethyl sulphoxide (DMSO) confined by single-walled carbon nanotubes (SWCNTs) in comparison with DMSO in the bulk phase at 298 K. The local order of DMSO, analysed in terms of radial distribution functions is similar to that in the bulk ex...

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Bibliographic Details
Published in:Journal of molecular liquids 2010-02, Vol.151 (2), p.113-116
Main Authors: Chaban, V.V., Kalugin, O.N.
Format: Article
Language:English
Subjects:
Carbon nanotube
Cylindrical distribution function
Dimethyl sulphoxide
Molecular dynamics simulation
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Summary:Here, we report the molecular dynamics simulation on liquid dimethyl sulphoxide (DMSO) confined by single-walled carbon nanotubes (SWCNTs) in comparison with DMSO in the bulk phase at 298 K. The local order of DMSO, analysed in terms of radial distribution functions is similar to that in the bulk except the case with the SWCNT (8, 8) where the anomalous structure pattern is realized. Meanwhile, the translational self-diffusion coefficients of DMSO in confinements are much lower then in the bulk phase (by a factor of 2–3) and correlate with a value of the SWCNT internal diameter. Using cylindrical distribution functions of DMSO atoms we elucidate that the slowdown of self-diffusion coefficient of DMSO confined in the SWCNTs is reduced by the first layer of DMSO molecules close to the SWCNT wall.
ISSN:0167-7322
1873-3166
DOI:10.1016/j.molliq.2009.11.011