Liquefaction of H2 molecules upon exterior surfaces of carbon nanotube bundles
Abstract
We have used molecular dynamics simulations to investigate interaction of H2 molecules on the exterior surfaces of carbon nanotubes (CNTs): single and bundle types. At 80 K and 10 MPa, it is found that charge transfer occurs from a low curvature region to a high curvature region of the deformed CNT bundle, which develops charge polarization only on the deformed structure. The long-range electrostatic interactions of polarized charges on the deformed CNT bundle with hydrogen molecules are observed to induce a high local-ordering of H2 gas that results in hydrogen liquefaction. Our predicted heat of hydrogen liquefaction on the CNT bundle is 97.6 kcal kg^-1. On the other hand, hydrogen liquefaction is not observed in the CNT of a single type. This is because charge polarization is not developed on the single CNT as it is symmetrically deformed under the same pressure. Consequently, the hydrogen storage capacity on the CNT bundle is much higher due to liquefaction than that on the single CNT. Additionally, our results indicate that it would also be possible to liquefy H2 gas on a more strongly polarized CNT bundle at temperatures higher than 80 K.
Additional Information
© 2005 American Institute of Physics. Received 9 December 2004; accepted 4 April 2005; published online 12 May 2005. This research was supported by a grant (Code No. 04K1501-02210) from "Center for Nanostructured Materials Technology" under "21st Century Frontier R&D Programs" of the Ministry of Science and Technology, Korea.Attached Files
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Additional details
- Eprint ID
- 3472
- Resolver ID
- CaltechAUTHORS:HANapl05a
- Ministry of Science and Technology (Korea)
- 04K1501-02210
- Created
-
2006-06-08Created from EPrint's datestamp field
- Updated
-
2021-11-08Created from EPrint's last_modified field
- Other Numbering System Name
- WAG
- Other Numbering System Identifier
- 0618