ABSTRACT
A large portion of the research currently performed today in the chemical industries is devoted to product design, that is, the search for new materials with specically tailored properties. One new challenge within product design is in the design of environmentally-friendly refrigerants, solvents and mass separating agents. A class of compounds which are currently being studied for such applications is ionic liquids: organic salts which are liquid at and around room temperature. Ionic liquids usually possess negligible vapor pressure, and thus do not contribute to air pollution (Ren et al., 2008). These compounds can be molecularly engineered to match a set of target physio-chemical properties, including solubility, diffusivity and acidity. It is estimated, however, that as many as 1014 unique cation/anion combinations are possible for use as ionic liquids (Holbrey and Seddon, 1999). Thus the time and expense required to perform a true search through this molecular space to nd a novel ionic liquid is prohibitive. Currently, most new designs for such compounds tend to have similar structures to those previously used. In order to discover new ionic liquids which are far different from those currently used, an efcient computational screening procedure is required.
