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Title: Diffusion behaviour of water confined in deformed carbon nanotubes.
Authors: Mendonça, Bruno Henrique da Silva e
Freitas, Débora Nazaré de
Kohler, Mateus Henrique
Batista, Ronaldo Junio Campos
Barbosa, Márcia Cristina Bernardes
Oliveira, Alan Barros de
Keywords: Confined water
Issue Date: 2019
Citation: 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: <>. Acesso em: 19 mar. 2019.
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.
ISSN: 0378-4371
Appears in Collections:DEFIS - Artigos publicados em periódicos

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