Ionic Liquids from A1C13

Barbara Kirchner (), Ari Paavo Seitsonen, Jürg Hutter () and Bernd Artur Hess
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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

A chapter in High Performance Computing in Science and Engineering’ 05, 2006, pp 269-276 from Springer

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.

Keywords: Ionic Liquid; Bent Bridge; Radial Pair Distribution Function; Gradient Corrected Density; Local Density Functional (search for similar items in EconPapers)
Date: 2006
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-540-29064-3_21

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DOI: 10.1007/3-540-29064-8_21

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