Diffusion behaviour of water confined in deformed carbon nanotubes

BHS Mendonca and DN de Freitas and MH Kohler and RJC Batista and MC Barbosa and AB de Oliveira, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 517, 491-498 (2019).

DOI: 10.1016/j.physa.2018.11.042

We use molecular dynamics simulations to study the diffusion of water inside deformed carbon nanotubes with different degrees of eccentricity at 300 K. We found a water structural transition between tubular-like to single-file for (7,7) nanotubes associated with change from a high to low mobility regimes. Water is frozen when confined in a perfect (9,9) nanotube and it becomes liquid if such a nanotube is deformed above a certain threshold. Water diffusion enhancement (suppression) is related to a reduction (increase) in the number of hydrogen bonds. This suggests that the shape of the nanotube is an important ingredient when considering the dynamical and structural properties of confined water. (C) 2018 Elsevier B.V. All rights reserved.

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