Investigating the validity of the Bosanquet equation for predicting the self-diffusivities of fluids inside nanotubes using equilibrium molecular dynamics simulations

• Published in: AIP advances Vol. 13; no. 2; pp. 025338 - 025338-8
• Main Authors: Chen, Qu, Zhou, Jianping
• Format: Journal Article
• Language: English
• Published: Melville American Institute of Physics 01.02.2023; AIP Publishing LLC
• Subjects: Accuracy; Boron nitride; Carbon nanotubes; Diameters; Hydrogen bonding; Intermolecular forces; Molecular dynamics; Self diffusion; Silicon carbide; Smoothness

The self-diffusion of fluids in nanotubes generally consists of both molecule–molecule and molecule–wall interactions, which can be quantitatively described by the Knudsen mechanism and the molecular mechanism, respectively. Combining these two effects, the Bosanquet equation is generally used to pr...