Berlin 2015 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 8: Colloids and Complex Liquids II (joint session CPP, BP, DY)
CPP 8.11: Talk
Monday, March 16, 2015, 17:45–18:00, C 130
The role of the cation and polarization on lithium ion coordination in ionic liquids — •Volker Lesch1, Zhe Li2, Dmitry Bedrov2, and Andreas Heuer1 — 1Westfälische Wilhelms-Universität Münster — 2University of Utah
MD-simulations are a powerful tool to investigate microscopic processes in complex systems as ionic liquids. The interactions between the cation and the anion are only weak but in the case of adding lithium to an ionic liquid the anions strongly interact with this small lithium ion. The role of the cation on this interaction was never investigated.
Here, we compare the cations 1-ethyl-3-methylimidazolium with N-metyhl-N-propylpyrrolidium and as counterion bis-(trifluoromethanesulfonyl)-imide was used. Both cations differ in size and viscosity but on the microscopic scale only a comparison for pure ionic liquids is published. We performed MD-simulations for the two ionic liquids doped with lithium salts at different temperatures and different oxygen polarizations. The change of the TFSI oxygen polarization was necessary due to new DFT calculations that predicts the Li+ - Ntf2 binding energy more accurate. We observed a dramatic influence of the polarization on structural properties while the dynamics are only slightly affected. The comparison of the cations shows only small differences for the lithium ion coordination.