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http://www.repositorio.ufop.br/jspui/handle/123456789/14625| Título : | Water diffusion in carbon nanotubes : interplay between confinement, surface deformation, and temperature. |
| Autor : | Mendonça, Bruno Henrique da Silva e Ternes, Patricia Salcedo, Evy Oliveira, Alan Barros de Barbosa, Márcia Cristina Bernardes |
| Fecha de publicación : | 2020 |
| Citación : | 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: <https://aip.scitation.org/doi/10.1063/5.0031084>. Acesso em: 25 ago. 2021. |
| Resumen : | 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. |
| URI : | http://www.repositorio.ufop.br/jspui/handle/123456789/14625 |
| metadata.dc.identifier.uri2: | https://aip.scitation.org/doi/10.1063/5.0031084 |
| metadata.dc.identifier.doi: | https://doi.org/10.1063/5.0031084 |
| ISSN : | 0021-9606 |
| Aparece en las colecciones: | DEFIS - Artigos publicados em periódicos |
Ficheros en este ítem:
| Fichero | Descripción | Tamaño | Formato | |
|---|---|---|---|---|
| ARTIGO_WaterDiffusionCarbon.pdf Restricted Access | 1,67 MB | Adobe PDF | Visualizar/Abrir |
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