Shape selective adsorption in cylindrical pores

S. Mohanty, H. T. Davis, A. V. McCormick

Research output: Contribution to journalArticlepeer-review

5 Scopus citations


Grand canonical Monte Carlo simulations are performed to examine shape selectivity. A binary mixture of differently shaped isomers similar to m- and p-xylene is equilibrated in smooth cylindrical pores. Shape selectivity for the symmetric adsorbate improves non-monotonically with decreasing pore size. A layering regime is observed at relatively large pore size that exhibits shape selectivity. The results suggest that packing plays a role in shape selectivity similar to that demonstrated previously for size selectivity. We find shape selectivity only for the symmetric component of the symmetric/asymmetric mixture. (C) 2000 Elsevier Science Ltd. All rights reserved.

Original languageEnglish (US)
Pages (from-to)3377-3383
Number of pages7
JournalChemical Engineering Science
Issue number17
StatePublished - Sep 2000


  • Entropy
  • Layering
  • Monte Carlo
  • Nanopore
  • Shape selectivity
  • Simulation

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