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

A. Barati Farimani, N. R. Aluru

Research output: Contribution to journalArticlepeer-review


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 languageEnglish (US)
Pages (from-to)12145-12149
Number of pages5
JournalJournal of Physical Chemistry B
Issue number42
StatePublished - Oct 27 2011

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry


Dive into the research topics of 'Spatial diffusion of water in carbon nanotubes: From fickian to ballistic motion'. Together they form a unique fingerprint.

Cite this