A computational study of the adsorption of n-perfluorohexane in zeolite BCR-704

Peng Bai, Pritha Ghosh, Jeffrey C. Sung, Daniela Kohen*, J. Ilja Siepmann, Randall Q. Snurr

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

14 Scopus citations


Monte Carlo simulations in the grand canonical and Gibbs ensembles were carried out to predict the adsorption isotherms of argon, nitrogen, and n-perfluorohexane in BCR-704, a faujasite-type calcium aluminosilicate with a Si/Al ratio of 1.6. Starting from existing force fields for the sorbate molecules and a transferable force field for all-silica zeolites, attempts were made to develop a force field that would reproduce the experimentally determined argon and nitrogen adsorption isotherms in BCR-704. However, good agreement for the nitrogen adsorption isotherm could only be obtained either for a set of force field parameters with a greatly reduced partial charge on the calcium cation or using a larger partial charge and assuming that co-adsorbed water molecules are present at the temperature used for the argon and nitrogen adsorption isotherms. Predictions of the adsorption isotherm for n-perfluorohexane in BCR-704 using the latter force field parameters and the FAU-X structure with a water/calcium ratio of 1 yield good agreement with the experimental benchmark data.

Original languageEnglish (US)
Pages (from-to)146-151
Number of pages6
JournalFluid Phase Equilibria
StatePublished - Mar 25 2014


  • Adsorption isotherm
  • Monte Carlo simulation
  • Zeolite

ASJC Scopus subject areas

  • General Chemical Engineering
  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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