Water diffusion in carbon nanotubes: interplay between confinement, surface deformation and temperature

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 \(210\leq T\leq 380\)~K...

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Veröffentlicht in:	arXiv.org 2020-09
Hauptverfasser:	Mendonça, Bruno H S, Ternes, Patricia, Salcedo, Evy, de Oliveira, Alan B, Barbosa, Marcia C
Format:	Artikel
Sprache:	eng
Schlagworte:	Carbon nanotubes Confinement Crossovers Deformation Diffusion Molecular dynamics Physics - Fluid Dynamics Physics - Soft Condensed Matter Water temperature
Online-Zugang:	Volltext
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