n-decane diffusion in carbon nanotubes with vibration

ZL Chen and XH Dong and ZX Chen, JOURNAL OF CHEMICAL PHYSICS, 154, 074505 (2021).

DOI: 10.1063/5.0038869

Carbon nanotubes (CNTs) have a wide range of applications in nanotechnology engineering. This research aims to quantify the effect of wall vibration on n-decane molecules' diffusion in double-walled CNTs (DWNTs) with different diameters and determine the diffusion mechanisms behind it. Molecular dynamics simulations are performed to generate mass density profiles of confined n-decane molecules. The root mean square fluctuation and mean squared displacement analyses show that the confinement suppresses n-decane molecules' fluctuations. A self- diffusion coefficient of n-decane molecules in a 13.6 angstrom -diameter DWNT is the largest. However, the vibration enhancement of the n-decane molecules' diffusion in a 27.1 angstrom -diameter DWNT is 207%, more extensive than that in 13.6 angstrom -diameter and 10.8 angstrom -diameter DWNTs. The n-decane-CNT attractive interactions, extreme confinement, and surface friction affect the n-decane molecules' diffusion in CNTs with vibration.

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