Choline chloride plus phenylacetic acid deep eutectic solvent in neat liquid state and upon CO2 absorption is analyzed using a theoretical approach combining quantum chemistry using Density Functional Theory and classic molecular dynamics methods.

Choline chloride + phenylacetic acid-based deep eutectic solvents are studied. Their most relevant experimental physicochemical properties at different mixing ratios together with the CO 2 solubility data obtained in wide pressure and temperature ranges are reported. The presented materials exhibit a significant CO 2 capture performance with low corrosion effect when compared with the most common amine-based CO 2 capture agents. Detailed rheological measurements are carried out and various models are applied to describe the dynamic flow behavior of the solvents. The CO 2 absorption mechanism is evaluated by studying the behavior of the liquid gas and interface. Due to the advantages of low cost, nontoxicity, and favorable physical properties, these solvents are an environmentally promising alternative for effective CO 2 capture technological applications.