Alberto Striolo 2007 Nanotechnology 18 475704 doi:10.1088/0957-4484/18/47/475704
Alberto Striolo
Show affiliationsThe hydrophobic interior of carbon nanotubes, which is reminiscent of ion channels in cellular membranes, has inspired scientific research directed towards the production of, for example, membranes for water desalination, drug-delivery devices, and nanosyringes. To develop these technologies it is crucial to understand and predict the equilibrium and transport properties of confined water. We present here a series of molecular dynamics simulation results conducted to understand the extent to which the presence of a few oxygenated active sites, modeled as carbonyls, affects the transport properties of confined water. The model for the carbon nanotube is not intended to be realistic. Its only purpose is to allow us to understand the effect of a few oxygenated sites on the transport properties of water confined in a narrow cylindrical pore, which is otherwise hydrophobic. At low hydration levels we found little, if any, water diffusion. The diffusion, which appears to be of the Fickian type for sufficiently large hydration levels, becomes faster as the number of confined water molecules increases, reaches a maximum, and slows as water fills the carbon nanotubes. We explain our findings on the basis of two collective motion mechanisms observed from the analysis of sequences of simulation snapshots. We term the two mechanisms 'cluster-breakage' and 'cluster-libration' mechanisms. We observe that the cluster-breakage mechanism produces longer displacements for the confined water molecules than the cluster-libration one, but deactivates as water fills the carbon nanotube. From a practical point of view, our results are particularly important for two reasons: (1) at low hydration levels the presence of only eight carbonyl groups can prevent the diffusion of water through (8, 8) carbon nanotubes; and (2) the extremely fast self-diffusion coefficients observed for water within narrow carbon nanotubes are significantly decreased in the presence of only a few oxygenated active sites. These results are relevant, for example, for the design of water-desalination membranes.
66.30.Pa Diffusion in nanoscale solids
Issue 47 (28 November 2007)
Received 28 August 2007, in final form 21 September 2007
Published 19 October 2007
Alberto Striolo 2007 Nanotechnology 18 475704
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