Navegando por Autor "Ternes, Patricia"

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    Water diffusion in carbon nanotubes : interplay between confinement, surface deformation, and temperature.
    (2020) Mendonça, Bruno Henrique da Silva e; Ternes, Patricia; Salcedo, Evy; Oliveira, Alan Barros de; Barbosa, Márcia Cristina Bernardes
    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.
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    Water diffusion in rough carbon nanotubes.
    (2020) Mendonça, Bruno Henrique da Silva e; Ternes, Patricia; Salcedo, Evy; Oliveira, Alan Barros de; Barbosa, Márcia Cristina Bernardes
    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.