Adsorption isotherm sensitivity to small changes in zeolite structure

Louis A. Clark*, Randall Q. Snurr

*Corresponding author for this work

Research output: Contribution to journalArticle

51 Scopus citations

Abstract

Grand canonical Monte Carlo (GCMC) simulations of benzene adsorption in different ORTHO silicalite structures are analyzed to determine the origin of a surprising factor of 3.1 difference in the Henry's law constants. Results indicate that changes of only tenths of ångström in the lattice oxygen atom positions can reposition the sorbates enough to sizably affect the electrostatics. The small shifts are magnified by the partial cancellation of large electrostatics terms on the hydrogen and carbon atoms. These results underscore the need for potential models that include lattice flexibility and polarizability when the sorbates are tightly fitting, as well as accurate crystallographic structures.

Original languageEnglish (US)
Pages (from-to)155-159
Number of pages5
JournalChemical Physics Letters
Volume308
Issue number1-2
DOIs
StatePublished - Jul 16 1999

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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