Evaluation of Molecular Behavior of Priority of Water Pollutants with Ionic Liquids: COSMO Based Approach

The COSMO approach is a very efficient method to understand the molecular behavior of different combinations of ionic liquids with a priority of water pollutants by means of H-bond acceptor or donor at the molecular level. COSMO is based on unimolecular quantum chemical calculations that provide the sigma profile of individual molecules. The sigma profiles of 50 cations, 28 anions, and 46 water pollutants were generated and reported here. From this sigma profile, the activity coefficients at infinite dilution of all kinds of water pollutants in a selected combination of cations and anions were predicted and analyzed. It is observed that, the type, nature, and molecular structure of both IL’s and water pollutant has significant influence on the solubility of those pollutants. In the future, the activity coefficient at infinite dilution can be used to both predict the phase composition and generate a phase equilibria diagram for the solvent extraction process.