Mendonça, Bruno Henrique da Silva eTernes, PatriciaSalcedo, EvyOliveira, Alan Barros deBarbosa, Márcia Cristina Bernardes2022-03-032022-03-032020MENDONÇA, 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. 2021.0021-9606http://www.repositorio.ufop.br/jspui/handle/123456789/14625In 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.en-USrestritoArtigo publicado em periodicohttps://aip.scitation.org/doi/10.1063/5.0031084https://doi.org/10.1063/5.0031084