Unidirectional diffusion of methane in AIPO4-5

H.L. Tepper, J.P. Hoogenboom, N.F.A. van der Vegt, Willem J. Briels

Research output: Contribution to journalArticleAcademicpeer-review

39 Citations (Scopus)

Abstract

Tracer diffusion of methane molecules in the unidirectional channels of AlPO4-5 has been studied by means of molecular dynamics simulations. A one-dimensional hop-and-cross model is introduced and is shown to be able to reproduce the molecular dynamics results accurately and we profit by extensive speedup in computational time. After elimination of system size effects by using the new model, two regimes can be recognized: a short-time regime where the mean square displacement is proportional to t0.6, and a long-time regime where the proportionality is linear.
Original languageEnglish
Pages (from-to)11511-11516
Number of pages6
JournalJournal of chemical physics
Volume110
Issue number23
DOIs
Publication statusPublished - 1999

Keywords

  • METIS-106339
  • IR-59759

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