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Published on: February 5, 2017
Water diffusion in carbon nanotubes: Interplay between confinement, surface deformation, and temperature
Bruno H S Mendonça1, Patricia Ternes2, Evy Salcedo3
1Instituto de Física, Universidade Federal do Rio Grande do Sul, Porto Alegre, RS 91501-970, Brazil.
Abstract:
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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