Dresden 2014 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 3: Ionic Liquids

CPP 3.1: Vortrag

Montag, 31. März 2014, 09:30–09:45, ZEU 260

A joint theoretical/experimental study of the influence of different FSI:TFSI ratios on lithium dynamics in ionic liquids — •Volker Lesch, Sebastian Jeremias, Arianna Moretti, Stefano Passerini, and Andreas Heuer — Institut für physikalische Chemie, Westfälische Wilhelms-Universität Münster

Because of their properties ionic liquids are promising materials for different applications like catalysis or electrochemical applications. The broad range of possible ionic liquids makes it possible to adjust the ionic liquids to special requirements but it is also a big challenge due to synthesis and characterization. MD-simulations are a powerful tool to get detailed information about the microscopic properties of ionic liquid. However, suitable simulations require polarisable force fields. In this study we use the polarisable force field APPLE&P from Wasatch Molecular Inc. Our main goal was to investigate the influence of different FSI:TFSI (bis(fluorosulfonyl)imide:bis(trifluorosulfonyl)imide) ratios on the lithium ion transport. Note that both anions have complementary properties to improve electrolytes like the electrochemical stability window or film forming abilities. A very good agreement between experimental and theoretical results enable a microscopic investigation of transport properties and complex formation via MD simulations. We determine residence times of FSI and TFSI inside the first coordination shell of lithium ions and also in a lithium lithium complex. In these complexes TFSI acts as a bridge and connects both lithium ions. We analyzed these complexes with respect to the residence times of anions and the life time of the complete complex.