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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 50: Charged Soft Matter, Polyelectrolytes and Ionic Liquids II
CPP 50.8: Talk
Wednesday, March 14, 2018, 17:00–17:15, C 243
A computational study on the properties of residual water in ionic liquids using the Kirkwood-Buff theory — •Takeshi Kobayashi1, Joshua E. S. J. Reid2,3, Seishi Shimizu2, Maria Fyta1, and Jens Smiatek1 — 1Institute for Computational Physics, Universität Stuttgart, Germany — 2York Structural Biology Laboratory, Department of Chemistry, University of York, UK — 3TWI Ltd., UK
The properties of residual water in two different dialkylimidazolium based ionic liquids (ILs), namely 1-ethyl-3-methylimidazolium tetrafluoroborate (EMIM/BF4) and 1-butyl-3-methylimidazolium tetrafluoroborate (BMIM/BF4), are studied at different water mole fractions by means of classical atomistic molecular dynamics simulations[1]. In order to provide a robust validation of the simulation results, the Kirkwood-Buff (KB) integrals for the ion-ion and ion-water pair correlations are calculated from the corresponding radial distribution functions and compared with the inverse KB results based on experimental data. It is shown that there is a quantitative agreement between these two approaches. Further analysis shows a negligible influence of residual water on the structures of ILs even at intermediate mole fractions. The majority of the water molecules are found as monomers, while a non-linear increase in the higher order water clusters is observed for higher mole fractions. According to these results, our work provides a detailed explanation of the properties of the binary mixtures of water and dialkylimidazolium based ILs. [1] T. Kobayashi et al., Phys. Chem. Chem. Phys. 19, 18924 (2017)