Simulation study on the adsorption properties of linear alkanes on closed nanotube bundles

James Jacobus Cannon, Thijs J.H. Vlugt, David Dubbeldam, Shigeo Maruyama, Junichiro Shiomi

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

Adsorption onto carbon nanotube bundles may find use in various applications such as gas preconcentration and separation, and as a result, it is of great interest to study the adsorption properties of such bundles. The adsorption of linear alkanes, with their systematic variation through chain length, is particularly useful to explore the effects of molecular length on adsorption characteristics. We have conducted grand-canonical Monte Carlo simulations of light linear alkanes adsorbing onto closed nanotube bundles to explore these effects in a systematic manner. Our results demonstrate how adsorption into the grooves of the bundle is favored with alignment of the alkanes along the nanotube axis. We describe in detail the effects of competition for adsorption in the grooves and on the bundle as a whole, and highlight how selectivity can be tuned through careful choice of pressure and temperature. Finally, we describe how it is possible to derive a systematic relation between the length of the alkane and its loading on the bundle, and discuss its usefulness in applying ideal adsorbed solution theory (IAST) to predicting competitive mixed adsorption over a wide range of pressures. We also focus in turn on the ability of IAST to capture adsorption-saturation effects.

Original languageEnglish
Pages (from-to)9812-9819
Number of pages8
JournalJournal of Physical Chemistry B
Volume116
Issue number32
DOIs
Publication statusPublished - Aug 16 2012

Fingerprint

Nanotubes
Alkanes
Paraffins
alkanes
Adsorption
bundles
nanotubes
adsorption
simulation
grooves
Pressure
Saturation (materials composition)
Carbon Nanotubes
Chain length
Carbon nanotubes
Gases
selectivity
carbon nanotubes
alignment
saturation

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

Cite this

Simulation study on the adsorption properties of linear alkanes on closed nanotube bundles. / Cannon, James Jacobus; Vlugt, Thijs J.H.; Dubbeldam, David; Maruyama, Shigeo; Shiomi, Junichiro.

In: Journal of Physical Chemistry B, Vol. 116, No. 32, 16.08.2012, p. 9812-9819.

Research output: Contribution to journalArticle

Cannon, James Jacobus ; Vlugt, Thijs J.H. ; Dubbeldam, David ; Maruyama, Shigeo ; Shiomi, Junichiro. / Simulation study on the adsorption properties of linear alkanes on closed nanotube bundles. In: Journal of Physical Chemistry B. 2012 ; Vol. 116, No. 32. pp. 9812-9819.
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