Hydrogen transport in a single-walled carbon nanotube by molecular dynamics simulation

Kyung Su Oh, Seungho Park, Oh Myoung Kwon, Young Ki Choi, Joon Sik Lee

Research output: Chapter in Book/Report/Conference proceedingConference contribution

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.

Original languageEnglish
Title of host publication2007 Proceedings of the ASME/JSME Thermal Engineering Summer Heat Transfer Conference - HT 2007
Pages33-38
Number of pages6
Volume1
DOIs
Publication statusPublished - 2007 Dec 1
Event2007 ASME/JSME Thermal Engineering Summer Heat Transfer Conference, HT 2007 - Vancouver, BC, Canada
Duration: 2007 Jul 82007 Jul 12

Other

Other2007 ASME/JSME Thermal Engineering Summer Heat Transfer Conference, HT 2007
CountryCanada
CityVancouver, BC
Period07/7/807/7/12

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ASJC Scopus subject areas

  • Electrical and Electronic Engineering
  • Mechanical Engineering
  • Condensed Matter Physics

Cite this

Oh, K. S., Park, S., Kwon, O. M., Choi, Y. K., & Lee, J. S. (2007). Hydrogen transport in a single-walled carbon nanotube by molecular dynamics simulation. In 2007 Proceedings of the ASME/JSME Thermal Engineering Summer Heat Transfer Conference - HT 2007 (Vol. 1, pp. 33-38) https://doi.org/10.1115/HT2007-32538