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Dielectric relaxation of water inside a single-walled carbon nanotube
Department of Process Technology, SINTEF Materials and Chemistry.
Department of Mechanical Engineering, University of Tokyo.
Department of Mechanical Engineering, University of Tokyo.
KTH, School of Engineering Sciences (SCI), Mechanics, Physicochemical Fluid Mechanics. KTH, School of Engineering Sciences (SCI), Centres, Linné Flow Center, FLOW.ORCID iD: 0000-0003-3336-1462
2009 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 80, no 4Article in journal (Refereed) Published
Abstract [en]

We report a molecular dynamics study of anisotropic dynamics and dielectric properties of water confined inside a single-walled carbon nanotube (SWNT) at room temperature. The model includes dynamics of an SWNT described by a realistic potential function. A comparison with simulations assuming a rigid nanotube demonstrates that the popular assumption severely overestimates the dielectric constant for small diameter SWNTs. Simulations of water inside flexible SWNTs with various diameters reveal strong directional dependence of the dynamic and dielectric properties due to the confinement effect. The obtained dielectric permittivity spectra (DPS) identify two different dipolar relaxation frequencies corresponding to the axial and the cross-sectional directions, which are significantly smaller and larger than the single relaxation frequency of bulk water, respectively. The frequency variation increases as the SWNT diameter decreases. The results suggest that DPS can be used as a fingerprint of water inside SWNTs to monitor the water intrusion into SWNTs.

Place, publisher, year, edition, pages
2009. Vol. 80, no 4
Keyword [en]
molecular-dynamics, liquid water, ice-nanotubes, simulations, nanoscale, transport, spectra
National Category
Engineering and Technology
Identifiers
URN: urn:nbn:se:kth:diva-18654DOI: 10.1103/PhysRevB.80.045419ISI: 000268618100105Scopus ID: 2-s2.0-69949191001OAI: oai:DiVA.org:kth-18654DiVA: diva2:336701
Note
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2017-12-12Bibliographically approved

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Amberg, Gustav

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Physicochemical Fluid MechanicsLinné Flow Center, FLOW
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