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Ionic Liquids from A1C13

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High Performance Computing in Science and Engineering’ 05

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4 Conclusions

We simulated the A1C13 liquid and found mainly dimers that are connected in the edge-sharing configuration. However, there were also other configurations such as trimers, tetramers and pentamers. The simulated data will be further analyzed to see whether the small amount of larger angles is due to the monomers or due to a small amount of corner-sharing dimers or even larger clusters such as trimer, tetramers or pentamers.

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Authors and Affiliations

  1. Lehrstuhl für Theoretische Chemie, Institut für Physikalische und Theoretische Chemie, Universität Bonn, Wegelerstr. 12, D-53115, Bonn, Germany

    Barbara Kirchner & Bernd Artur Hess

  2. Physikalisch-Chemisches Institut, Universität Zürich, Winterthurerstr. 190, CH-8057, Zürich, Switzerland

    Ari Paavo Seitsonen & Jürg Hutter

Authors
  1. Barbara Kirchner
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  2. Ari Paavo Seitsonen
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  3. Jürg Hutter
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  4. Bernd Artur Hess
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Editor information

Editors and Affiliations

  1. Zentrum für Informationsdienste und Hochleistungsrechnen (ZIH), Technische Universität Dresden, Zellescher Weg 12-14, 01169, Dresden, Germany

    Wolfgang E. Nagel

  2. Höchstleistungsrechenzentrum Stuttgart (HLRS), Universität Stuttgart, Nobelstraße 19, 70569, Stuttgart, Germany

    Michael Resch

  3. Interdisziplinäres Zentrum für Wissenschaftliches Rechnen (IWR), Universität Heidelberg, Im Neuenheimer Feld 368, 69120, Heidelberg, Germany

    Willi Jäger

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Kirchner, B., Seitsonen, A.P., Hutter, J., Hess, B.A. (2006). Ionic Liquids from A1C13. In: Nagel, W.E., Resch, M., Jäger, W. (eds) High Performance Computing in Science and Engineering’ 05. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-29064-8_21

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