Berlin 2015 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 22: Charged Soft Matter I
CPP 22.4: Vortrag
Dienstag, 17. März 2015, 10:15–10:30, PC 203
A joint theoretical/experimental study of lithium ion dynamics in ionic liquids/lithium salt mixtures — •Volker Lesch1, Sebastian Jeremias2, Sangsik Jeong3,4, Yudong Zhan3,4, Arianna Moretti3,4, Stefano Passerini3,4, Oleg Borodin5, and Andreas Heuer1 — 1Institut für physikalische Chemie, Westfälische Wilhelms-Universität Münster — 2MEET, Universität Münster — 3Helmholtz Institute Ulm — 4Karlsruhe Institute of Technology — 5U. S. Army Research Laboratory, Electrochemistry Branch, Sensors & Electron Devices Directorate
Ionic liquids are design materials and therefore, they can be adjusted to specific requirements. Due to this fact an understanding on the atomistic scale is helpful to improve ionic liquids with respect to certain properties. To elucidate microscopic processes molecular dynamics (MD) simulations are a powerful tool.
Polarizable force fields for MD simulations are necessary to mimic the electron cloud. Furthermore, they are necessary to produce results which are close to the experiment. In this study, we used an improved version of the APPLE&P force field. The main focus was to investigate different lithium bis(trifluoromethanesulfonyl)imide (TFSI) concentrations in 1-Ethyl-3-Methylimidazolium bis(fluorosulfonyl)imide. The results strongly depend on the lithium salt concentration due to a favored coordination of lithium ions by TFSI.