Abstract
The diffusion mechanism and coefficient of water confined in carbon nanotubes (CNTs) of diameter ranging from 8 to 54 Å are studied by molecular dynamics simulations. It is found that the motions of water molecules inside the CNTs of diameter smaller than 12.2 Å follow a two-stage diffusion mechanism. Initially, the water diffusion exhibits a long-time super- or sub-diffusion mechanism, and thereafter it transits to the single-file type inside the (6, 6) CNT and shifts to the Fickian type inside the larger CNTs. As for the CNTs of diameter larger than 12.2 Å, the diffusion of the confined water occurs through the Fickian mechanism, which is identical to that of the bulk water. The simulation results further reveal that the diffusion coefficient of the confined water is non-monotonically dependent on the diameter, which can be ascribed to the double-edged effect of CNTs, i.e., the surface effect and the size effect.
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Acknowledgments
The supports of the National Natural Science Foundation of China (11072051, 90715037, 10902021, 91015003, 10728205, 10721062), NSFC-JST (51021140004), the 111 Project (No. B08014), the National Key Basic Research Special Foundation of China (2010CB832704) and the Program for Changjiang Scholars and Innovative Research Team in University of China (PCSIRT) are gratefully acknowledged.
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Ye, H., Zhang, H., Zheng, Y. et al. Nanoconfinement induced anomalous water diffusion inside carbon nanotubes. Microfluid Nanofluid 10, 1359–1364 (2011). https://doi.org/10.1007/s10404-011-0772-y
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DOI: https://doi.org/10.1007/s10404-011-0772-y