A molecular study of the wastewater contaminants atenolol and atrazine in 1- n -butyl-3-methylimidazolium based ionic liquids for potential treatment applications.

The use of room temperature ionic liquids (ILs) as novel solvents in a range of industrial separation processes has received tremendous attention and research. Here, we investigate the potential application of ILs to remove the wastewater contaminants atenolol and atrazine. Specifically, using molecular simulation we predict IL/water partition coefficients of atenolol and atrazine in seven common 1-n-butyl-3-methylimidazolium based ILs and investigate the underlying structural details. We find that atenolol and atrazine have a large affinity for the ILs over water. With a solute mole fraction of 0.1, the IL characteristic structure is virtually unchanged, suggesting ILs are able to accommodate the solutes well. Additionally, we demonstrate that within an IL, the solute affinity for the IL can be greatly improved by selecting an anion and/or cation that interacts strongly with the solute. [ABSTRACT FROM PUBLISHER]