Berlin 2018 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 45: Charged Soft Matter, Polyelectrolytes and Ionic Liquids I
CPP 45.6: Vortrag
Mittwoch, 14. März 2018, 12:30–12:45, C 243
Binary mixtures of ionic liquids and co-solutes: the local structure at uncharged walls in presence of dimethyl sulfoxide and water — Takeshi Kobayashi1, Maria Fyta1, and •Jens Smiatek1,2 — 1University of Stuttgart, Institute for Computational Physics, D-70569 Stuttgart, Germany — 2Helmholtz Institute Münster (IEK-12 HI MS), Forschungszentrum Jülich, D-48149 Münster, Germany
We study the local structure of binary ionic liquid mixtures, namely 1-ethyl-3-methylimidazolium dicyanamide (EMIM/DCA) in combination with varying mole fractions of co-solutes dimethyl sulfoxide (DMSO) and water in front of uncharged and purely repulsive walls. In agreement with recent experimental results [1], we observe significant differences in our atomistic molecular dynamics simulations between the local accumulation behavior of the co-solutes at the interfaces. The corresponding bulk solvation structure provides more insights into these effects, which can be attributed to non-idealities in the local distribution of the molecules. Our recently introduced Kirkwood-Buff approach for ionic liquids [2] helps us to shed more light on the corresponding findings.
[1] M. Jitvisate et al., J. Phys. Chem. C 121, 18593 (2017)
[2] T. Kobayashi et al., Phys. Chem. Chem. Phys. 19, 18924 (2017)