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Hydrogen transport in a single-walled carbon nanotube by molecular dynamics simulation
- Authors
- Oh, K.S.; Park, S.; Kwon, O.; Choi, Y.K.; Lee, J.S.
- Issue Date
- 2007
- Citation
- 2007 Proceedings of the ASME/JSME Thermal Engineering Summer Heat Transfer Conference - HT 2007, v.1, pp.33 - 38
- Journal Title
- 2007 Proceedings of the ASME/JSME Thermal Engineering Summer Heat Transfer Conference - HT 2007
- Volume
- 1
- Start Page
- 33
- End Page
- 38
- ISSN
- 0000-0000
- Abstract
- 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 meansquare displacements and velocity autocorrelation functions. Copyright © 2007 by ASME.
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