Molecular dynamics of adsorption of argon on graphene, carbon nanotubes and carbon nanotubes bundles

Jegan S. Pushparajalingam, Marco Kalweit, Mathieu Labois, Dimitris Drikakis

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

The paper presents a molecular dynamics study of the adsorption of argon on carbon nanotubes and carbon nanotubes bundles. A range of interaction potentials are compared with experimental data for adsorption of argon on a graphene layer. The best potential has been used to simulate the adsorption of argon on a single carbon nanotube to determine key parameters of gas adsorption. Furthermore, the adsorption of argon on homogenous and heterogenous carbon nanotubes bundles has been studied. The results show that heterogenous bundles have a higher adsorption capacity than homogenous bundles. A new function to calculate the isosteric heat from molecular dynamics simulations is proposed. Using this function, the adsorption results of the heterogeneous bundle with wide interstitial channels are in excellent agreement with experimental data.
Original languageEnglish
Pages (from-to)2156-2163
Number of pages8
JournalJournal of Computational and Theoretical Nanoscience
Volume6
Issue number10
DOIs
Publication statusPublished - 1 Oct 2009

Keywords

  • adsorption
  • carbon nanotubes
  • carbon nanotubes bundles
  • graphene
  • molecular dynamics
  • storage

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