Water diffusion in carbon nanotubes: interplay between confinement, surface deformation and temperature
Bruno H. S. Mendonça,
Patricia Ternes,
Evy Salcedo
et al.
Abstract:In this article we investigate through molecular dynamics simulations the diffusion behavior of the TIP4P/2005 water when confined in pristine and deformed carbon nanotubes (armchair and zigzag). To analyze different diffusive mechanisms, the water temperature was varied from 210 ≤ T ≤ 380 K. The results of our simulations reveal that water present a non-Arrhenius to Arrhenius diffusion crossover. The confinement shifts the diffusion transition to higher temperatures when compared with the bulk system. In addi… Show more
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