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Ionic Liquids from A1C13

In: High Performance Computing in Science and Engineering’ 05

Author

Listed:
  • Barbara Kirchner

    (Universität Bonn, Lehrstuhl für Theoretische Chemie, Institut für Physikalische und Theoretische Chemie)

  • Ari Paavo Seitsonen

    (Universität Zürich, Physikalisch-Chemisches Institut)

  • Jürg Hutter

    (Universität Zürich, Physikalisch-Chemisches Institut)

  • Bernd Artur Hess

    (Universität Bonn, Lehrstuhl für Theoretische Chemie, Institut für Physikalische und Theoretische Chemie)

Abstract

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.

Suggested Citation

  • Barbara Kirchner & Ari Paavo Seitsonen & Jürg Hutter & Bernd Artur Hess, 2006. "Ionic Liquids from A1C13," Springer Books, in: Wolfgang E. Nagel & Michael Resch & Willi Jäger (ed.), High Performance Computing in Science and Engineering’ 05, pages 269-276, Springer.
    • Handle: RePEc:spr:sprchp:978-3-540-29064-3_21
    DOI: 10.1007/3-540-29064-8_21
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