Study of molecular shape and non-ideality effects on mixture adsorption isotherms of small molecules in carbon nanotubes: A grand canonical Monte Carlo simulation study

Andreas Heyden, Tina Düren, Frerich J. Keil

Research output: Contribution to journalArticle

29 Citations (Scopus)

Abstract

The sorption isotherms for binary mixtures of methane, ethane, propane and tetrafluoromethane have been determined in carbon nanotubes using configuration bias Monte Carlo simulation techniques. At high loadings, a curious maximum for equimolar gas-phase mixtures occurs with increasing pressure in the absolute adsorption isotherm of one or both adsorbing species. It was detected that there exist two fundamentally different reasons for this maximum. First, due to a higher packing efficiency, one component is able to displace the other component at high loadings. Here, it must be stressed that the displaced component is not necessarily the larger molecule. Second, non-ideality effects of the bulk gas phase can be made responsible for this maximum. The acceptance probability of a molecule insertion in a grand canonical Monte Carlo step is proportional to the component fugacity. If, owing to non-ideality effects of the gas phase, the fugacity of one component does not increase as steeply with pressure as the other component, a maximum can occur in the absolute adsorption isotherm of this component. These findings were demonstrated for various binary mixtures of CH4, CF4, C2H6 and C3H8.

Original languageEnglish
Pages (from-to)2439-2448
Number of pages10
JournalChemical Engineering Science
Volume57
Issue number13
Early online date9 May 2002
DOIs
Publication statusPublished - 19 Jul 2002

Keywords

  • Adsorption
  • Carbon narotubes
  • Monte Carlo
  • Porous media
  • Separations
  • Simulation

ASJC Scopus subject areas

  • Chemical Engineering(all)

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