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- W2062474856 abstract "Ionic liquids (ILs) are used as entrainers in azeotropic systems such as water + ethanol, water + 2-propanol, and water + tetrahydrofuran (THF). Ionic liquids consisting of a cation and an anion has limitless combinations, thereby making experimentation expensive and time taking. For the prediction of the liquid phase nonidealities resulting from molecular interactions, “COnductor-like Screening MOdel for Real Solvents” (COSMO-RS) approach is used in this work for the screening of potential ionic liquids. Initially benchmarking has been done on 12 reported isobaric IL based ternary systems with an absolute average deviation of 4.63% in vapor phase mole fraction and 1.07% in temperature. After successful benchmarking, ternary vapor + liquid equilibria for the azeotropic mixture of (a) ethanol + water, (b) 2-propanol + water, and (c) THF + water with combinations involving 10 cations (imidazolium, pyridinium, quinolium) and 24 anions were predicted. The VLE prediction, which gave the relative volatility, showed that the imidazolium based ionic liquid were the best entrainer for the separation of the three systems at their azeotropic point. ILs with [MMIM] cation in combination with acetate [OAc], chloride [Cl], and bromide [Br] anion gave the highest relative volatility." @default.
- W2062474856 created "2016-06-24" @default.
- W2062474856 creator A5007587244 @default.
- W2062474856 creator A5066695437 @default.
- W2062474856 date "2010-07-01" @default.
- W2062474856 modified "2023-10-18" @default.
- W2062474856 title "Ionic liquids as entrainers for water+ethanol, water+2-propanol, and water+THF systems: A quantum chemical approach" @default.
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- W2062474856 doi "https://doi.org/10.1016/j.jct.2010.03.001" @default.
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