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.
@article{arxiv.1803.01084,
title = {Diffusion behavior of water confined in deformed carbon nanotubes},
author = {Bruno H. S. Mendonça and Débora N. de Freitas and Mateus H. Köhler and Ronaldo J. C. Batista and Marcia C. Barbosa and Alan B. de Oliveira},
journal= {arXiv preprint arXiv:1803.01084},
year = {2018}
}