Regensburg 2019 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 17: Poster Session I
CPP 17.13: Poster
Montag, 1. April 2019, 17:30–19:30, Poster B1
A mechanistic understanding of lithium ion transport in ternary electrolyte systems — •Alina Wettstein1, Diddo Diddens2, and Andreas Heuer1,2 — 1Institut für Physikalische Chemie, Corrensstraße 28-30, 48149 Münster, Germany — 2Helmholtz-Institut Münster (HI MS), Corrensstraße 46, 48149 Münster, Germany
With regard to methodologically enhancing the electrolyte functionality, and hence the ionic conductivity as a crucial indicator, a profound understanding of the correlated ion motion is essential. For binary ionic liquid systems it has been shown that the motional coupling between ions is determined to a large extent by the conservation of momentum, concurring with simple theoretical relations for transference numbers that serve as a guideline for optimizing the electrolyte [1,2]. Inspired by this work, we perform Molecular Dynamics (MD) simulations to unravel the complex, and rather counterintuitive, interplay of dynamical electrostatic correlations in a ternary ionic liquid - lithium salt mixture, which contribute to the overall conductivity. From systematic analysis of a variety electrolyte compositions we try to identify key parameters that quantify the microscopic transport properties and serve as a constructive optimization concept.
[1] H. Kashyap et al., J. Phys. Chem. B, 2011, 115 (45), pp 13212-13221
[2] D. Diddens, V. Lesch and A. Heuer, Correlated Motion in Ionic Liquids. To be submitted., 2018