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Title: Water diffusion in rough carbon nanotubes.
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 rough carbon nanotubes. Journal of Chemical Physics, v. 152, artigo 024708, 2020. Disponível em: <>. Acesso em: 25 ago. 2021.
Abstract: We use molecular dynamics simulations to study the diffusion of water inside deformed carbon nanotubes with different degrees of deformation at 300 K. We found that the number of hydrogen bonds that water forms depends on nanotube topology, leading to enhancement or suppression of water diffusion. The simulation results reveal that more realistic nanotubes should be considered to understand the confined water diffusion behavior, at least for the narrowest nanotubes, when the interaction between water molecules and carbon atoms is relevant.
ISSN: 0021-9606
Appears in Collections:DEFIS - Artigos publicados em periódicos

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