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Updated: Feb 3, 2026

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
Simulation and measurement of water-induced liquid-liquid phase separation of imidazolium ionic liquid mixtures
M Alejandra Rocha1, Yong Zhang2, Edward J Maginn2
1Department of Chemical and Petroleum Engineering, University of Kansas, Lawrence, Kansas 66045, USA.
Abstract:
The miscibility of ionic liquid (IL) pairs with a common cation (1-ethyl-3-methylimidazolium [C2C1im]) and different anions (bis(trifluoromethylsulfonyl)amide [TFSI], acetate [OAc], and chloride [Cl]) was investigated at a wide range of water concentrations at room temperature. Molecular simulations predicted that the addition of water to the [C2C1im][TFSI]:[C2C1im][OAc] and [C2C1im][TFSI]:[C2C1im][Cl] mixtures would induce a liquid-liquid phase separation and that water addition to the [C2C1im][OAc]:[C2C1im][Cl] mixture would not produce a phase separation. The effect of water on the phase behavior of the IL mixtures was verified experimentally, and the IL and water concentrations were determined in each phase. Of particular importance is the analytical methodology used to determine the species' concentration, where 1H NMR and a combination of 19F NMR, Karl Fischer titration, and ion chromatography techniques were applied.
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