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Simulation and measurement of water-induced liquid-liquid phase separation of imidazolium ionic liquid mixtures
Rocha, M. Alejandra Zhang, Yong Maginn, Edward J. Shiflett, Mark B.
Rocha, M. Alejandra
Zhang, Yong
Maginn, Edward J.
Shiflett, Mark B.
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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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2018-10-29
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AIP Publishing
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Phys. 149, 164503 (2018); https://doi.org/10.1063/1.5054786