title: Atomistic insights into deep eutectic electrolytes: the influence of urea on the electrolyte salt LiTFSI in view of electrochemical applications.
abstract: The influence of urea on the conducting salt lithium bis-(trifluoromethanesulfonyl)-imide (LiTFSI) in terms of lithium ion coordination numbers and lithium ion transport properties is studied via atomistic molecular dynamics simulations. Our results indicate that the presence of urea favors the formation of a deep eutectic electrolyte with pronounced ion conductivities which can be explained by a competition between urea and TFSI in occupying the first coordination shell around lithium ions. All simulation findings verify that high urea concentrations lead to a significant increase of ionic diffusivities and an occurrence of relatively high lithium transference numbers in good agreement with experimental results. The outcomes of our study point at the possible application of deep eutectic electrolytes as ion conducting materials in lithium ion batteries.
authors.affiliation: Helmholtz-Institute Muenster (IEK-12): Ionics in Energy Storage, Forschungszentrum Juelich, Corrensstrasse 46, 48153 Muenster, Germany.
authors.forename: Volker
authors.initials: V
authors.lastname: Lesch
authors.affiliation: Helmholtz-Institute Muenster (IEK-12): Ionics in Energy Storage, Forschungszentrum Juelich, Corrensstrasse 46, 48153 Muenster, Germany and Institute of Physical Chemistry, University of Muenster, Corrensstrasse 28/30, 48149 Muenster, Germany.
authors.forename: Andreas
authors.initials: A
authors.lastname: Heuer
authors.affiliation: Helmholtz-Institute Muenster (IEK-12): Ionics in Energy Storage, Forschungszentrum Juelich, Corrensstrasse 46, 48153 Muenster, Germany.
authors.forename: Babak R
authors.initials: BR
authors.lastname: Rad
authors.affiliation: Helmholtz-Institute Muenster (IEK-12): Ionics in Energy Storage, Forschungszentrum Juelich, Corrensstrasse 46, 48153 Muenster, Germany and MEET Battery Research Centre, Institute of Physical Chemistry, University of Muenster, Corrensstrasse 46, 48149 Muenster, Germany.
authors.forename: Martin
authors.initials: M
authors.lastname: Winter
authors.affiliation: Institute for Computational Physics, University of Stuttgart, Allmandring 3, 70569 Stuttgart, Germany. smiatek@icp.uni-stuttgart.de.
authors.forename: Jens
authors.initials: J
authors.lastname: Smiatek