Assessing solute partitioning in deep eutectic solvent-based biphasic systems using the predictive thermodynamic model COSMO-RS

作者：Bezold Franziska; Weinberger Maria E; Minceva Mirjana

来源：Fluid Phase Equilibria, 2017, 437: 23-33.

DOI：10.1016/j.fluid.2017.01.001

• Deep eutectic solvents
• Liquid-liquid equilibrium
• Partition coefficient
• Countercurrent chromatography
• Centrifugal partition chromatography

The prediction quality of COSMO-RS for the thermodynamic properties needed for the design of a liquid liquid chromatographic process was evaluated for systems containing deep eutectic solvents (DES). Therefore activity coefficients, liquid-liquid equilibrium data, and partition coefficients of different solutes were computed and compared to experimental data from literature or measurements. The calculations were performed using TZVP and TZVPD-FINE parameterizations and fully dissociated and non dissociated representations of the H-bond acceptor molecules. It was found that the predictions qualitatively resemble the trend of the experimental data. The TZVPD-FINE parameterization did not yield significantly lower deviations from the experimental values than TZVP, while calculations with the latter were up to ten times faster. Although DES constituents exhibit strong H-bond interactions, the representation as an electroneutral mixture is preferable. It could be shown that the predictions of partition coefficients are in good agreement with the measured values in the preferred working range of liquid liquid chromatography. The overall prediction quality is sufficient to use the predictive model for the screening procedure for the solvent system selection.

• 出版日期2017-4-15