A theoretical study on aminoacid-based ionic liquids with acid gases and water

Abstract The properties of 1-ethyl-3-methylimidazolium glycinate ionic liquid mixed with CO 2 , SO 2 and H 2 O were studied using a computational chemistry approach considering classical molecular dynamics simulations and quantum chemistry calculations using density functional theory. Studies as a function of mixture composition, pressure and temperature allowed a detailed characterization at the nanoscopic level of the interaction between the acid gases and the ionic liquid as a model for the use of aminoacid-based ionic liquids for acid gas capture purposes. Likewise, the properties of aqueous mixtures were analysed considering the ubiquitous presence of water in acid gas capture industrial processes. Insights on the characteristics and strength of gas molecules – ionic liquid interactions were inferred from simulations, and thus, showing the arrangement and dynamics of gas molecules around the ions.