Solvents define pivotal properties for chemical processing and chemical reactions, and can be as much game-changing as catalysts are. A solvent can be the key to a good chemical process,...

The use of predictive methods for physicochemical properties is of special interest given the difficulties involved in the experimental determination of large chemical spaces. In this work, we focus on...

Although deep eutectic solvents (DESs) have attracted significant interest in various separation processes, rational methods guiding task-specific DES selection are still scarce. In this work, a systematic method for screening DESs as sustainable separation solvents is proposed and exemplified by the CO 2 capture application. To achieve a large screening space, experimentally reported DESs are collected exhaustively from literature; for the most studied choline chloride (ChCl) based DESs a correlation between their freezing point depression and COSMO-RS molecular descriptors of their hydrogen bond donors (HBDs) is established, which is applied to search a huge number of novel combinations of ChCl and HBD candidates for potential DESs. From the extended database combining experimental and potential DESs, promising CO 2 absorbents are screened by integrating (a) the freezing point constraint according to the operating requirement, (b) the estimation of environment, health, and safety (EHS) impacts using quantitative structure-activity relationships methods, and (c) the prediction of thermodynamic properties by COSMO-RS. The practical solvent performance of the top DES candidates is finally studied by experiments, identifying ChCl: ethylenecyanohydrin (at mole ratios of 1:2 and 1:3) as very attractive CO 2 absorbents.

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The accurate prediction of physicochemical properties of chemical compounds in mixtures (such as the activity coefficient at infinite dilution γij∞) is essential for developing novel and more sustainable chemical processes....

When selecting solvents, not only thermodynamic criteria but also environmental, health, and safety (EHS) properties should be considered. To this end, we present a fully automated solvent selection approach for the homogeneous catalyzed hydroformylation of 1-decene in a temperature-dependent thermomorphic multicomponent system (TMS) using the conductor-like screening model for real solvents (COSMO-RS). The state-of-the-art TMS uses N,N-dimethylformamide (DMF) as the catalyst carrier, which is developmentally toxic, thereby demanding replacement. In order to evaluate the EHS properties holistically, 30 predictive EHS models for 15 different properties are considered in the solvent selection framework, as well as the reliability of the predictions. From a database containing approximately 7800 molecules, the most promising candidates are identified. The best solvent among them, diethyl sulfoxide (DESO), is predicted as outperforming DMF as a catalyst solvent in the hydroformylation. The evidence suggests that DESO may be a broadly applicable environmentally benign substitute solvent for DMF.

Computational solvent selection enables the screening of more than 8000 solvent candidates for the fractionation of wet microalgal cells.

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