Comparison of Four Ionic Liquid Force Fields to an Ab Initio Molecular Dynamics Simulation
American Journal of Nano Research and Applications
Volume 2, Issue 6-1, December 2014, Pages: 19-26
Received: Nov. 10, 2014; Accepted: Nov. 25, 2014; Published: Dec. 23, 2014
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Authors
Stefan Zahn, Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, University of Leipzig, Leipzig, Germany
Richard Cybik, Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, University of Leipzig, Leipzig, Germany
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Abstract
The reliability of four force fields developed for 1-alkyl-3-methylimidazolium bis¬(tri¬fluoro¬methylsulfonyl)imide ionic liquids are compared to an ab inito molecular dynamics simulation regarding structural properties. Except the hydrogen bond structure between the most acidic hydrogen atom of the imidazolium ring and the nitrogen atom of the anion as well as the intramolecular potential surface of the anion in solution, structural properties are reproduced very well by all investigated force fields. Most recommended can be the force field developed by Canongia Lopes and Pádua because it reproduces best the hydrogen bond structure between the most acidic hydrogen atom of the imidazolium ring and the nitrogen atom of the anion.
Keywords
Ionic Liquids, Classical Molecular Dynamics Simulations, Ab Initio Molecular Dynamics Simulations
To cite this article
Stefan Zahn, Richard Cybik, Comparison of Four Ionic Liquid Force Fields to an Ab Initio Molecular Dynamics Simulation, American Journal of Nano Research and Applications. Special Issue:Advanced Functional Materials. Vol. 2, No. 6-1, 2014, pp. 19-26. doi: 10.11648/j.nano.s.2014020601.13
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