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Liquefaction of H2 molecules upon exterior surfaces of carbon nanotube bundles

Han, Sang Soo and Kang, Jeung Ku and Lee, Hyuck Mo and van Duin, Adri C. T. and Goddard, William A., III (2005) Liquefaction of H2 molecules upon exterior surfaces of carbon nanotube bundles. Applied Physics Letters, 86 (20). Art. No. 203108. ISSN 0003-6951. doi:10.1063/1.1929084.

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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.

Item Type:Article
Related URLs:
URLURL TypeDescription
Han, Sang Soo0000-0002-7925-8105
Kang, Jeung Ku0000-0003-3409-7544
Lee, Hyuck Mo0000-0003-4556-6692
van Duin, Adri C. T.0000-0002-3478-4945
Goddard, William A., III0000-0003-0097-5716
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.
Funding AgencyGrant Number
Ministry of Science and Technology (Korea)04K1501-02210
Subject Keywords:carbon nanotubes; hydrogen; molecular dynamics method; liquefaction; charge exchange; hydrogen storage
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Issue or Number:20
Record Number:CaltechAUTHORS:HANapl05a
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:3472
Deposited By: Tony Diaz
Deposited On:08 Jun 2006
Last Modified:08 Nov 2021 19:56

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