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

David S. Sholl, Kristen A. Fichthorn

Research output: Contribution to journalArticle

87 Scopus citations

Abstract

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
Volume107
Issue number11
DOIs
StatePublished - Sep 18 1997

    Fingerprint

All Science Journal Classification (ASJC) codes

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

Cite this