Diffusion behaviour of water confined in deformed carbon nanotubes

Citation:

Mendonça BHS, de Freitas DN, Köhler MH, Batista RJC, Barbosa MC, de Oliveira AB. Diffusion behaviour of water confined in deformed carbon nanotubes. Physica A: Statistical Mechanics and its Applications [Internet]. 2019;517 :491 - 498.

Abstract:

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.

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Last updated on 04/01/2019