Unusual behavior of the isotope effect on miscibility of 1-hexyl-3-methylimidazolium bis(trifluorosulfonyl)imide with 1-alkanols

Siporska, Agnieszka; Szydłowski, Jerzy

doi:10.1016/j.fluid.2014.03.005

Cited by 2 publications

(2 citation statements)

References 21 publications

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“…Representative examples of the COSMO-RS computed versus experimental data − are given in Figure . The first effect of the IL/solute structure on LLE taken into account regards an impact of the cation’s alkyl chain length.…”

Section: Resultsmentioning

confidence: 99%

“…COSMO-RS-predicted vs experimental LLE diagrams for exemplary data sets representing different effects of the molecular structure on the phase behavior: (a) effect of the alkyl side chain of the cation, {[C n C 1 Im][NTf 2 ] (1) + 1-hexanol (2)}; − (b) effect of the alkyl side chain of the cation, {[C n C 1 Im][OTf] (1) + thiophene (2)}; (c) effect of the alkyl chain length of the solute, {[C 4 C 1 Im][NTf 2 ] (1) + 1-alcohol CH 3 (CH 2 ) k −1 OH (2)}; , (d) effect of the alkyl chain length of the solute, {(1) + n -alkane CH 3 (CH 2 ) k −2 CH 3 (2)}; (e) effect of the anion of the IL, {[C 4 C 1 Im][X](1) + thiophene(2)}; ,− and (f) an effect of the cation of the IL, {[C 4 C 1 X][NTf 2 ] (1) + water (2)}. − …”

Section: Resultsmentioning

confidence: 99%

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Extensive Evaluation of Performance of the COSMO-RS Approach in Capturing Liquid–Liquid Equilibria of Binary Mixtures of Ionic Liquids with Molecular Compounds

Paduszyński

Królikowska

2020

Ind. Eng. Chem. Res.

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A conductor-like screening model for real solvents (COSMO-RS) is presented as a predictive thermodynamic tool for estimating the liquid–liquid equilibrium (LLE) phase diagrams of the binary systems composed of an ionic liquid (IL) and a molecular solutethe key property related to miscibility, thus when considering the ILs as separating agents in industrial unit operations such as extraction or extractive distillation. A review of the modeling performance is demonstrated by means of comparison of the model’s outcomes with an extensive collection of the experimental data (>10,000 data points) extracted from more than 120 research papers published in the last two decades. A brief summary of the structure–LLE trends observed empirically is given, followed by checking the capacity of the COSMO-RS of reproducing those trends. The impact of the computational level (COSMO vs FINE) used to optimize molecular geometries of ions and molecular solute (i.e., the model’s input) on accuracy of predictions and the impact of the number of relevant conformations (per moiety) adopted in LLE calculations are discussed. The influence of the chemical family of the cation core, anion, and solute on the quality of predictions is carefully analyzed and discussed. Finally, a number of remarks for efficient utilization of the COSMO-RS model for IL-based systems are suggested.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Extensive Evaluation of Performance of the COSMO-RS Approach in Capturing Liquid–Liquid Equilibria of Binary Mixtures of Ionic Liquids with Molecular Compounds

Paduszyński

Królikowska

2020

Ind. Eng. Chem. Res.

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Reference materials for phase equilibrium studies. 1. Liquid–liquid equilibria (IUPAC Technical Report)

Bazyleva

Acree

Chirico

et al. 2021

Pure and Applied Chemistry

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This article is the first of three projected IUPAC Technical Reports resulting from IUPAC Project 2011-037-2-100 (Reference Materials for Phase Equilibrium Studies). The goal of this project is to select reference systems with critically evaluated property values for the validation of instruments and techniques used in phase equilibrium studies of mixtures. This report proposes seven systems for liquid–liquid equilibrium studies, covering the four most common categories of binary mixtures: aqueous systems of moderate solubility, non-aqueous systems, systems with low solubility, and systems with ionic liquids. For each system, the available literature sources, accepted data, smoothing equations, and estimated uncertainties are given.

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Unusual behavior of the isotope effect on miscibility of 1-hexyl-3-methylimidazolium bis(trifluorosulfonyl)imide with 1-alkanols

Cited by 2 publications

References 21 publications

Extensive Evaluation of Performance of the COSMO-RS Approach in Capturing Liquid–Liquid Equilibria of Binary Mixtures of Ionic Liquids with Molecular Compounds

Extensive Evaluation of Performance of the COSMO-RS Approach in Capturing Liquid–Liquid Equilibria of Binary Mixtures of Ionic Liquids with Molecular Compounds

Reference materials for phase equilibrium studies. 1. Liquid–liquid equilibria (IUPAC Technical Report)

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