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Influence of Occupancy and Pore Network Topology on Tracer and Transport Diffusion in Zeolites

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Scientific Computing in Chemical Engineering II

Abstract

We performed dynamic Monte-Carlo simulations of self-diffusion and transport diffusion on lattice models of zeolites, to study the influence of the strong adsorption sites and of various geometrical parameters. Despite the simplicity of the model, our results for self-diffusion confirm and explain the trends observed in pulsed-field gradient NMR experiments. Also for transport diffusion, agreement with recent chromatographic experiments is found. The Darken relationship could directly be verified at any occupancy. A mean-field theory predicts the results well, except for poorly connected lattices at high occupancy.

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References

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Author information

Authors and Affiliations

  1. Department of Chemical Engineering, Delft University of Technology, 2628, Delft, BL, The Netherlands

    Marc-Olivier Coppens

  2. Department of Chemical Engineering, University of California, Berkeley, CA, 94720-1462, USA

    Alexis T. Bell

  3. Department of Chemical Engineering and Department of Chemistry, University of California, Berkeley, CA, 94720-1462, USA

    Arup K. Chakraborty

Authors
  1. Marc-Olivier Coppens
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  2. Alexis T. Bell
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  3. Arup K. Chakraborty
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Editor information

Editors and Affiliations

  1. Technical University of Hamburg-Harburg, Eißendorfer Straße 38, D-21071, Hamburg, Germany

    Frerich Keil (Chair of Chemical Reaction Engineering) (Chair of Chemical Reaction Engineering)

  2. Section of Mathematics, Technical University of Hamburg-Harburg, Schwarzenbergstraße 95, D-21073, Hamburg, Germany

    Wolfgang Mackens  & Heinrich Voß  & 

  3. Chemical Engineering I, Technical University of Hamburg-Harburg, Denickestraße 15, D-21071, Hamburg, Germany

    Joachim Werther

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© 1999 Springer-Verlag Berlin Heidelberg

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Coppens, MO., Bell, A.T., Chakraborty, A.K. (1999). Influence of Occupancy and Pore Network Topology on Tracer and Transport Diffusion in Zeolites. In: Keil, F., Mackens, W., Voß, H., Werther, J. (eds) Scientific Computing in Chemical Engineering II. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-60185-9_22

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  • DOI: https://doi.org/10.1007/978-3-642-60185-9_22

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-642-64295-1

  • Online ISBN: 978-3-642-60185-9

  • eBook Packages: Springer Book Archive

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