Water diffusion in carbon nanotubes: interplay between confinement, surface deformation and temperature
arXiv:2009.13611 · doi:10.1063/5.0031084
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 ~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 addition, for narrower nanotubes, water diffuses in a single line which leads to a mobility independent of the activation energy.
arXiv comment14 pages, 6 figures
References in corpus (11)
- Relation Between the Widom line and the Strong-Fragile Dynamic Crossover in Systems with a Liquid-Liquid Phase Transition
- Pressure Dependence of Fragile-to-Strong Transition and a Possible Second Critical Point in Supercooled Confined Water
- Glass transition in biomolecules and the liquid-liquid critical point of water
- Static and Dynamic Properties of Stretched Water
- Ice is Born in Low-Mobility Regions of Supercooled Liquid Water
- Diffusion Enhancement in Core-softened fluid confined in nanotubes
- Which nanowire couples better electrically to a metal contact: armchair or zigzag nanotube?
- Diffusion behavior of water confined in deformed carbon nanotubes
- Water diffusion in rough carbon nanotubes
- Mobility and diffusivity in a generalized Frenkel-Kontorova model
- Single-file mobility of water-like fluid in a generalized Frenkel-Kontorova model