Abstract
Understanding the interaction between hydrogen and carbon nanotubes is crucial to enhancing the performance of hydrogen storage and nanofluidic carbon‐adsorbent systems. Accordingly, this study performs a series of molecular dynamics simulations to investigate the transport properties of hydrogen molecules confined within a flexible narrow carbon nanotube. The tube’s diameter is 10.8 Å at temperatures in the range of 100~800 K. The particle loadings inside carbon nanotubes are ranging from 0.01∼1 No/Å. The results show that the hydrogen molecules exhibit three distinct diffusion regimes, namely, single‐file, Fickian, and ballistic, depending on the value of the Knudsen number. In addition, it is shown that with the Knudsen number of less than 1, the tube‐wall long wavelength acoustic phonons induced Rayleigh traveling wave prompts a longitudinal wave slip and compression‐expansion of the hydrogen molecule crowds within the CNT, which leads to a significant increase in the mean square displacement of the molecules.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
