9. Infrequent Event Techniques for Simulating Diffusion in Microporous Solids

  1. Prof. Dr. Jörg Kärger1,
  2. Prof. Dr. Douglas M. Ruthven2 and
  3. Prof. Doros N. Theodorou3

Published Online: 25 APR 2012

DOI: 10.1002/9783527651276.ch9

Diffusion in Nanoporous Materials

Diffusion in Nanoporous Materials

How to Cite

Kärger, J., Ruthven, D. M. and Theodorou, D. N. (2012) Infrequent Event Techniques for Simulating Diffusion in Microporous Solids, in Diffusion in Nanoporous Materials, Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, Germany. doi: 10.1002/9783527651276.ch9

Author Information

  1. 1

    Universität Leipzig, Abteilung Grenzflächenphysik, Linnestr. 5, 04103 Leipzig, Germany

  2. 2

    Dept. of Chemical Engineering, University of Maine, Orono, ME 04469-5737, USA

  3. 3

    Nat. Techn. Univ. of Athens, School of Chemical Engineering, 9 Heroon Polytechniou Street, 15780 Athens, Greece

Publication History

  1. Published Online: 25 APR 2012
  2. Published Print: 25 APR 2012

ISBN Information

Print ISBN: 9783527310241

Online ISBN: 9783527651276

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Keywords:

  • diffusivities in zeolites;
  • infrequent event analysis;
  • kinetic Monte Carlo simulation;
  • network of states;
  • master equation;
  • transition-state theory

Summary

This chapter contains sections titled:

  • Statistical Mechanics of Infrequent Events

  • Tracking Temporal Evolution in a Network of States

  • Example Applications of Infrequent Event Analysis and Kinetic Monte Carlo for the Prediction of Diffusivities in Zeolites

  • References