Carbon nanotubes have been strongly considered as promising hydrogen storage materials. In this paper, hydrogen transport mechanisms in single-walled carbon nano-tubes (SWNTs) for various temperatures and chiral indices were studied using molecular dynamics simulation. The SWNT models of zigzag (10,0), chiral (10,5) and armchair (10,10) with hydrogen molecules inside were simulated at temperatures ranging from 253K to 373K. Movements of hydrogen molecules (H2) inside a SWNT were analyzed using mean-square displacements and velocity autocorrelation functions.
- Heat Transfer Division
Hydrogen Transport in Single-Walled Carbon Nanotube by Molecular Dynamics Simulation
Oh, KS, Park, S, Kwon, O, Choi, YK, & Lee, JS. "Hydrogen Transport in Single-Walled Carbon Nanotube by Molecular Dynamics Simulation." Proceedings of the ASME/JSME 2007 Thermal Engineering Heat Transfer Summer Conference collocated with the ASME 2007 InterPACK Conference. ASME/JSME 2007 Thermal Engineering Heat Transfer Summer Conference, Volume 1. Vancouver, British Columbia, Canada. July 8–12, 2007. pp. 33-38. ASME. https://doi.org/10.1115/HT2007-32538
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