BPCPPDYSOE21 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 22: Poster Session III - Charged Soft Matter and Theory and Simulation

CPP 22.27: Poster

Mittwoch, 24. März 2021, 16:30–18:30, CPPp

A theoretical and computational study of ionic liquid mixtures in front of charged surfaces — •Takeshi Kobayashi, Maria Fyta, and Jens Smiatek — Institute for Computational Physics, University of Stuttgart, Allmandring 3, 70569 Stuttgart, Germany

The properties of the electric double layer formed in front of charged surfaces in room temperature ionic liquids (RTILs) solutions are studied by means of atomistic Molecular Dynamics simulations and the theory of the Lattice Boltzmann Gas model. We study 1-Ethyl-3-methylimidazolium dicyanamide ([EMIm]+[DCA]-) with water or dimethyl sulfoxide (DMSO) mixtures at different concentrations in order to investigate the solvent effects on the IL structuring in front of the surfaces. Our results reveal clear differences between water and DMSO mixtures at the interfaces. By applying the Lattice Boltzmann Gas model, the entropic and enthalpic contributions to the accumulation of the solvent molecules are discussed. The differences mainly appear in front of the positively charged interface where water accumulation but DMSO depletion occurs. Such outcomes are assigned to the combination of size and polarity of water or DMSO and the corresponding interactions with the cations or the anions in the solution. Overall, our results provide a deep understanding of the ionic liquid (IL) behavior close to interfaces and links to a proper selection of IL-based mixtures in order to optimize specific technological applications.