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Title: Water diffusion in carbon nanotubes : interplay between confinement, surface deformation, and temperature.
Authors: Mendonça, Bruno Henrique da Silva e
Ternes, Patricia
Salcedo, Evy
Oliveira, Alan Barros de
Barbosa, Márcia Cristina Bernardes
Issue Date: 2020
Citation: MENDONÇA, B. H. da S. e et al. Water diffusion in carbon nanotubes: interplay between confinement, surface deformation, and temperature. Journal of Chemical Physics, v. 153, artigo 244504, 2020. Disponível em: <>. Acesso em: 25 ago. 2021.
Abstract: In this article, we investigate, through molecular dynamics simulations, the diffusion behavior of the TIP4P/2005 water confined in pristine and deformed carbon nanotubes (armchair and zigzag). To analyze different diffusive mechanisms, the water temperature was varied as 210 ≤ T ≤ 380 K. The results of our simulations reveal that water presents a non-Arrhenius to Arrhenius diffusion crossover. The confinement shifts the diffusion transition to higher temperatures when compared with the bulk system. In addition, for narrower nanotubes, water diffuses in a single line, which leads to its mobility independent of the activation energy.
ISSN: 0021-9606
Appears in Collections:DEFIS - Artigos publicados em periódicos

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