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Modeling molecular diffusion in channel networks via displacements between the channel segments

Physical Chemistry Chemical Physics, ISSN: 1463-9076, Vol: 6, Issue: 13, Page: 3676-3679
2004
  • 15
    Citations
  • 0
    Usage
  • 9
    Captures
  • 0
    Mentions
  • 0
    Social Media
Metric Options:   Counts1 Year3 Year

Metrics Details

  • Citations
    15
    • Citation Indexes
      15
  • Captures
    9

Conference Paper Description

Molecular diffusion in channel networks (zeolite silicalite-1) is studied by molecular trajectories as a sequence of displacements between the individual channel segments. Alternatively to the method introduced by Kärger (J. Kärger, J. Phys. Chem., 1991, 95, 5558) for predicting correlated diffusion anisotropy in channel networks, in this concept the diffusants are assumed "to lose their memory" on moving through a channel segment rather than a channel intersection. The pros and cons of this novel approach are illustrated by analysing own simulations with 1-butene as a diffusant.

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