Diffusion behavior of water confined in deformed carbon nanotubes

29 Nov 2018 · Mendonça Bruno H. S., de Freitas Débora N., Köhler Mateus H., Batista Ronaldo J. C., Barbosa Marcia C., de Oliveira Alan B. ·

We use molecular dynamics simulations to study the diffusion of water inside deformed carbon nanotubes, with different degrees of eccentricity at 300K. We found a water structural transition between tubular-like to single-file for the (7,7) nanotubes associated with a change from a high to low mobility regimes. The water which in the undeformed (9,9) nanotubes is frozen, becomes liquid for the distortion above a certain threshold. These water diffusion enhancement (suppresion) is related to a reduction (increase) in the number of hydrogen bonds. This suggests that the shape of the nanotube is a particularly important ingredient when considering the dynamical and structural properties of confined water.

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Diffusion behavior of water confined in deformed carbon nanotubes

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