Normal, single-file, and dual-mode diffusion of binary adsorbate mixtures in AlPO4-5

David S. Sholl, Kristen A. Fichthorn

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91 Scopus citations


We have used molecular simulations to examine the diffusion of Ne, Ar, Kr, Xe, CH4, CF4, CCl4, SF6, SnCl4, and SnBr4 in the molecular sieve AlPO4-5, both as single species and as coadsorbed mixtures. Single adsorbed species exhibit a transition from normal to single-file diffusion as a function of increasing adsorbate size. In addition to normal and single-file diffusion, coadsorbed mixtures exhibit a qualitatively new diffusion mode in which one species performs normal diffusion while the other undergoes single-file diffusion. We discuss the prospects for experimental verification of this phenomenon, and present measurements of the loading dependence of diffusion rates during the dual-mode diffusion of Ne/CF4 mixtures.

Original languageEnglish (US)
Pages (from-to)4384-4389
Number of pages6
JournalJournal of Chemical Physics
Issue number11
StatePublished - Sep 18 1997

All Science Journal Classification (ASJC) codes

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


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