Journal
MOLECULAR SIMULATION
Volume 34, Issue 10-15, Pages 1245-1252Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/08927020802129958
Keywords
carbon nanotube; self-diffusion coefficient of hydrogen molecules; velocity autocorrelation function; molecular dynamics simulation; density functional theory
Funding
- Korean Science and Engineering Foundation
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Carbon nanotubes (CNT) are considered promising nano-scale materials because of their unique structural, mechanical and electronic properties. Due to their long seamless cylindrical shaped structures they could be applied as effective nano-channels for mass transfer and relevant storages for hydrogen molecules. We study hydrogen transport mechanisms in CNTs for various chiral indices and different peculiarities, using the molecular dynamics simulation and quantum mechanical approach. Various CNT models such as pristine, hydrogenated and doped by nitrogen atoms of zigzag (10,0), chiral (7,5) and armchair (6,6) types with hydrogen molecules diffusing inside are simulated at 300K. The behaviour of hydrogen molecules inside CNTs is analysed using mean-square displacements and velocity autocorrelation functions. From the quantum mechanical approach, the electronic density distribution of CNT is calculated to verify the smooth characteristics of inner surfaces of nanotubes.
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