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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, Skolan för teknikvetenskap (SCI), Mekanik, Fysiokemisk strömningsmekanik. KTH, Skolan för teknikvetenskap (SCI), Centra, Linné Flow Center, FLOW.ORCID-id: 0000-0003-3336-1462
2009 (Engelska)Ingår i: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 80, nr 4Artikel i tidskrift (Refereegranskat) 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.

Ort, förlag, år, upplaga, sidor
2009. Vol. 80, nr 4
Nyckelord [en]
molecular-dynamics, liquid water, ice-nanotubes, simulations, nanoscale, transport, spectra
Nationell ämneskategori
Teknik och teknologier
Identifikatorer
URN: urn:nbn:se:kth:diva-18654DOI: 10.1103/PhysRevB.80.045419ISI: 000268618100105Scopus ID: 2-s2.0-69949191001OAI: oai:DiVA.org:kth-18654DiVA, id: diva2:336701
Anmärkning
QC 20100525Tillgänglig från: 2010-08-05 Skapad: 2010-08-05 Senast uppdaterad: 2017-12-12Bibliografiskt granskad

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Amberg, Gustav

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Lin, YuanAmberg, Gustav
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Fysiokemisk strömningsmekanikLinné Flow Center, FLOW
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Physical Review B. Condensed Matter and Materials Physics
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