Packing effects in the liquid-phase adsorption of C5- C22 n-alkanes on ZSM-5

Kurt M.A. De Meyer, Shaji Chempath, Joeri F.M. Denayer*, Johan A. Martens, Randall Q. Snurr, Gino V. Baron

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

48 Scopus citations

Abstract

The liquid-phase adsorption of C5-C22 linear alkanes on ZSM-5 was studied using a batch adsorption technique. Saturation capacities of the alkanes depend strongly on the chain length. The number of -CHx groups adsorbed per unit cell drops steeply between C7 and C8 and then increases steadily to reach a plateau of 53-54 for C14-C22. In this plateau region, the pores of ZSM-5 are densely packed with alkane molecules. The mechanisms of packing in liquid-phase adsorption were studied using configurational-bias grand canonical Monte Carlo simulations. These simulations revealed that the probability of bending and crossing in the intersections increases with chain length, explaining the very good packing of long-chain alkanes. Short alkanes tend to stay away from the intersections, resulting in a lower packing density.

Original languageEnglish (US)
Pages (from-to)10760-10766
Number of pages7
JournalJournal of Physical Chemistry B
Volume107
Issue number39
DOIs
StatePublished - Oct 2 2003

ASJC Scopus subject areas

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

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