We like to highlight the extension of COSMO-based models (COSMO RS-FV and COSMO SAC-FV) to the prediction of gas solubility in polymers, including polymerized ionic liquids (PILs) for the first time. To verify the applicability of COSMO-based models, the predicted values for gas solubility in both c...

The CO₂ solubilities (including CO₂ Henry's constant) in physical- and chemical-based ILs/DESs and the COSMO-RS models describing these properties were comprehensively collected and summarized. The summarized results indicate that chemical-based ILs/DESs are superior to physical-based ILs/DESs for C...

The chlorine (Cl₂) drying technology using ionic liquids (ILs) as absorbents was proposed for the first time and systematically investigated from the molecular level scaled up to the industrial level. The hygroscopic IL [EMIM][CH₃SO₃] was screened as a suitable absorbent from 238 potential IL candid...

The ionic liquid (IL) 1-ethyl-3-methylimidazolium dicyanamide ([EMIM][DCA]) was selected as an appropriate entrainer for the extractive distillation of the methanol–ethanol-water mixture. The COSMO-RS model was applied to screen out the appropriate solvents considering selectivity and solvent capaci...

For the design of eutectic solvents (ESs, usually also known as deep eutectic solvents), the prediction of the solid–liquid equilibria (SLE) between candidate components is of primary relevance. In the present work, the SLE prediction of binary eutectic solvent systems by the COSMO-RS model is syste...

The selection of phase change material (PCM) plays an important role in developing high-efficient thermal energy storage (TES) processes. Ionic liquids (ILs) or organic salts are thermally stable, non-volatile, and non-flammable. Importantly, researchers have proved that some ILs possess higher late...

2-Ethylhexyl acrylate (2-EHA) is one of the most widely used acrylates in the polymer industry, which is synthesized via Fisher esterification that is limited by chemical equilibrium. To intensify the esterification process, in this work, reactive extraction concept is proposed, with halogen-free de...

A suitable ionic liquid for methyl chloride drying experiment was screened out from 210 ionic liquids by COSMO-RS model. Moreover, the experimental mechanism of ionic liquids drying is further explained by the COSMO-RS model, and it is further confirmed by analyzing the binding energy. The solubilit...

1,5-Pentanediamine (PDA) produced by biological fermentation becomes popular, but the separation of PDA from the broth is a typical difficult problem. In this work, the performance of 200 ionic liquids (ILs), formed by combining 25 cations and 8 anions, in the extraction of PDA from aqueous solution...

Rational design of ionic liquids (ILs), which is highly dependent on the accuracy of the model used, has always been crucial for CO₂ separation from flue gas. In this study, a support vector machine (SVM) model which is a machine learning approach is established, so as to improve the prediction accu...

The benzene and acetonitrile azeotropic mixture was proposed to be separated by extractive distillation using an ionic liquid (IL) as the entrainer. The suitable IL was selected by the COSMO-RS model, and 1-ethyl-3-methylimidazolium tetrafluoroborate ([EMIM][BF₄]) was considered as the suitable entr...