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Molecular dynamics simulation of ionic conductors: perspectives and limitations

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Abstract

Concepts of modeling ion conductors by means of molecular dynamics simulations are outlined and exemplified by a small series of applications. Computational studies offer atomic level of detail insights into ionic mobility and thus help to rationalize experimental findings in particular for complex ion conduction mechanisms. Standard techniques are discussed within their thermodynamic context, i.e., chemical potentials, conductivity and activation energies. The limitations of molecular dynamics simulations are defined by statistics and the accuracy in evaluating atomic interactions.

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Acknowledgments

The author wishes to thank Joachim Maier and Paul Heitjans for stimulating discussions.

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Authors and Affiliations

  1. Lehrstuhl für Theoretische Chemie/Computer Chemie Centrum, Universität Erlangen-Nürnberg, Nägelsbachstr. 25, 91052, Erlangen, Germany

    Dirk Zahn

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  1. Dirk Zahn
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Correspondence to Dirk Zahn.

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Zahn, D. Molecular dynamics simulation of ionic conductors: perspectives and limitations. J Mol Model 17, 1531–1535 (2011). https://doi.org/10.1007/s00894-010-0877-3

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  • DOI: https://doi.org/10.1007/s00894-010-0877-3

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