Water diffusion in carbon nanotubes: Interplay between confinement, surface deformation, and temperature
BHS Mendonca and P Ternes and E Salcedo and AB de Oliveira and MC Barbosa, JOURNAL OF CHEMICAL PHYSICS, 153, 244504 (2020).
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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