(Liquid+liquid) phase equilibria of 1-alkyl-3-methylimidazolium methylsulfate with alcohols, or ethers, or ketones

Domańska, Urszula; Pobudkowska, Aneta; Eckert, Frank

doi:10.1016/j.jct.2005.07.024

Cited by 71 publications

(99 citation statements)

References 28 publications

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“…The use of the electroneutral ion mixtures improved the results markedly leading to a reasonable description of the composition dependence and a remarkable good prediction of the UCST. Sahandzhieva [45] and hydrocarbons [46] The order of the predicted curves for the various solvents corresponds to the experimental findings in most of the cases. The predictions for the hydrocarbon LLEs reveal a similar picture.…”

Section: Liquid-liquid Equilibria (Lle)supporting

confidence: 78%

“…In case of the IL-alcohol LLEs the authors draw the conclusion that, in spite of some shortcomings, COSMO-RS provides reasonable qualitative accordance with the experimental results, whereas the IL-water systems can be described much better. The model gives satisfactory a priori qualitative predictions and the quantitative description is improved compared to the binary systems with alcohols, alkanes [46] and ketones [45]. Some systems, such as the LLEs of water with [C 3 mim][NTf 2 ] or [C 3 C 1 pyr][NTf 2 ], can be predicted in good quantitative accordance with the experiment.…”

Section: Liquid-liquid Equilibria (Lle)mentioning

confidence: 70%

See 1 more Smart Citation

COSMO-RS as a tool for property prediction of IL mixtures—A review

Diedenhofen¹,

Klamt²

2010

Fluid Phase Equilibria

400

266

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a b s t r a c tIn its first applications to ionic liquids the COSMO-RS method has shown to yield good qualitative and satisfying quantitative predictions for the activity coefficients of neutral compounds in ionic liquids and for binary mixtures of ionic liquids and neutral solvents. Since this success was achieved predictively, i.e. without any special parameterization, COSMO-RS since then has become a widely used and efficient tool for the prediction and screening of ionic liquid properties. In this article we give an overview of the various approaches and methodological differences used in this context by different groups.

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Section: Liquid-liquid Equilibria (Lle)supporting

confidence: 78%

Section: Liquid-liquid Equilibria (Lle)mentioning

confidence: 70%

COSMO-RS as a tool for property prediction of IL mixtures—A review

Diedenhofen¹,

Klamt²

2010

Fluid Phase Equilibria

400

266

View full text Add to dashboard Cite

show abstract

“…RST [55][56][57], [59,60] [ COSMO-RS [125][126] [121], [125,126], [129] [ 125,126], [129] [118], [120][121][122][123][124][125][126][127][128][129][130] VLE and LLE of alcohols, hydrocarbons, ethers, ketones and water.…”

Section: Classical Modelsmentioning

confidence: 99%

“…Unimolecular quantum mechanical calculations, by means of the conductor-like screening model for real solvents COSMO-RS [119], have also been used by several authors to predict vapor-liquid and liquid-liquid equilibria for systems involving ionic liquids and a wide variety of solvents [118,[120][121][122][123][124][125][126][127][128][129][130][131]. In contrast to the group contribution methods, COSMO-RS calculates the thermodynamic data from molecular surface polarity distributions (Table 2c), resulting from quantum chemical calculations of the individual compounds in the mixture, without the need of experimental data.…”

Section: Quantum Chemistry Calculationsmentioning

confidence: 99%

“…Concerning the application of this methodology, several authors have focused in the description of LLE systems involving ionic liquids and alcohols, hydrocarbons, ethers or ketones [120][121][122][123][124][125][126], while other researchers studied the VLE of ionic liquids with the same solvents and water [125][126][127][128][129][130][131]. In most of the cases, this approach provided qualitative predictions of the thermodynamic properties of these systems, although some model limitations for LLE predictions were found, especially for the anions influence [126].…”

Section: Quantum Chemistry Calculationsmentioning

confidence: 99%

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Modeling ionic liquids and the solubility of gases in them: Recent advances and perspectives

Vega

Vilaseca

Llovell

et al. 2010

Fluid Phase Equilibria

230

172

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Predicting the Thermodynamic Behaviour of Water + Ionic Liquids Systems Using COSMO‐RS

Freire

Santos

Marrucho

et al. 2010

Molten Salts and Ionic Liquids

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Ionic liquids are a novel class of chemical compounds with interesting properties that are driving much research in several fields. The complete understanding of the phase behavior of ionic liquids with water is an important issue, yet there is little data on their phase equilibria. In this work, the predictive capability of COSMO-RS, a predictive model based on unimolecular quantum chemistry calculations, was evaluated on the description of the liquid-liquid equilibria and the vapor-liquid equilibria of water and several imidazolium-based ionic liquid binary mixtures. The performance of the different calculation procedures, the basis set parameterizations, and the effect of the ion conformers on the quality of the predictions were evaluated. COSMO-RS calculations were performed at the following levels: BP/TZVP Q1 , BP/SVP//AM1, and B88-VWN/DNP. It was found that the calculation procedure based on the quantum chemical COSMO calculation at the BP/TZVP level derived from the lower energy ion conformations provides the best prediction capacity of the model. Good agreement between the model predictions and experimental VLE and LLE data was obtained. The COSMO-RS proved to be very helpful for scanning the growing set of already known ionic liquids in order to find suitable candidates for a certain task or to design new ionic liquids for specific applications.

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(Liquid+liquid) phase equilibria of 1-alkyl-3-methylimidazolium methylsulfate with alcohols, or ethers, or ketones

Cited by 71 publications

References 28 publications

COSMO-RS as a tool for property prediction of IL mixtures—A review

COSMO-RS as a tool for property prediction of IL mixtures—A review

Modeling ionic liquids and the solubility of gases in them: Recent advances and perspectives

Predicting the Thermodynamic Behaviour of Water + Ionic Liquids Systems Using COSMO‐RS

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