Interfacial Properties of Deep Eutectic Solvents Regarding to CO2 Capture

The interfacial properties of deep eutectic solvents based on choline cloride plus urea, glycerol, or malonic acid in contact with gas phases composed by pure CO 2, pure SO 2, and a model flue gas, along with the liquid–vacuum interface, were studied using molecular dynamics simulations. The works provide insights on the mechanisms of acid gases capture at relevant interfaces and at atomistic level. The structural rearrangements on the molecules and ions composing the solvents at the solvent upon contact with the studied gas phases is studied together with the adsorption of gas molecules at the surface, the diffusion rates across the surface boundary, and the strength of intermolecular forces in the surface. This work provides a detailed analysis on the interfacial mechanism controlling acid gases captured by deep eutectic solvents.