Adsorption of Liquid-Phase Alkane Mixtures in Silicalite: Simulations and Experiment

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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

77 Scopus citations


A combination of experimental and computational studies of adsorption from liquid-phase mixtures of linear alkanes in the zeolite silicalite is presented here. Configurational biased grand canonical Monte Carlo simulations combined with identity-swap moves are used to equilibrate the simulations in reasonable times. Interesting trends observed in experiments have been captured quantitatively by simulations. A siting analysis of the simulation data reveals that, during adsorption from a liquid mixture, shorter alkanes prefer the zigzag channels and longer alkanes concentrate in the straight channels of silicalite.

Original languageEnglish (US)
Pages (from-to)150-156
Number of pages7
Issue number1
StatePublished - Jan 6 2004

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Spectroscopy
  • Electrochemistry


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