Studying the Suitability of Ionic Liquids for Pharmaceutical Separation Processes

Ionic liquids (ILs) make up a unique class of highly tunable solvents. The IL cation and anion may virtually be altered at will to change their physical and chemical properties, allowing a near infinite number of IL candidates for a particular task. However, exploring such a massive chemical compound space using experimentation is highly challenging. Given this situation, atomistic molecular simulation is a promising design tool to help understand the structure-property relationships governing the phase-behavior of solutes in ILs. In this work we studied the phase-behavior of acetaminophen in 21 ILs, and observed solubility enhancement on the order of one million times that in water and cyclohexane.