Diffusion behaviour of water confined in deformed carbon nanotubes.
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2019
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Resumo
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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Confined water, Mobility
Citação
MENDONÇA, B. H. S. e et al. Diffusion behaviour of water confined in deformed carbon nanotubes. Physica A-Statistical Mechanics And Its Applications, v. 517, p. 491-498, mar. 2019. Disponível em: <https://www.sciencedirect.com/science/article/pii/S037843711831478X>. Acesso em: 19 mar. 2019.