Ionic liquids (IL), with their negligible vapor pressure, have the potential to replace volatile organic solvents in several processes. They also exhibit other unique characteristics, such as high thermal stability, wide liquid range, and wide electrochemical window, which make them attractive for many important applications. In addition, millions of ILs can be formed through different combination of cations, anions, and other functional groups. Till now, majority of work on IL selection, for a given application, is guided by trial and error experimentation. In this article, we present a computer-aided IL design framework, based on semiempirical structure-property models and optimization methods, which can consider several IL candidates and design optimal structures for a given application. This powerful methodology has great potential to act as a knowledge-based framework to aid synthetic chemists and engineers develop new ILs. © 2013 American Institute of Chemical Engineers AIChE J, 59: 4627–4640, 2013
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