8. Molecular Dynamics Simulations

  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.ch8

Diffusion in Nanoporous Materials

Diffusion in Nanoporous Materials

How to Cite

Kärger, J., Ruthven, D. M. and Theodorou, D. N. (2012) Molecular Dynamics Simulations, in Diffusion in Nanoporous Materials, Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, Germany. doi: 10.1002/9783527651276.ch8

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:

  • Einstein equation;
  • equilibrium molecular dynamics;
  • Green–Kubo equation;
  • non-equilibrium molecular dynamics;
  • statistical mechanics

Summary

This chapter contains sections titled:

  • Statistical Mechanics of Diffusion

  • Equilibrium Molecular Dynamics Simulations

  • Non-equilibrium Molecular Dynamics Simulations

  • References