Abstract
Ionic liquids (ILs) that have tailored structures with an array of unique functional properties can have important applications in areas such as CO2 capture and sequestration, sulfur removal from fuels, energy storage, biomass pretreatment, and chemical separations. Within a computer-aided molecular design (CAMD) framework, a characterization based method is combined with chemometric and property clustering techniques in a reverse problem formulation for the design of ionic liquid (IL) structures with specific physical properties. Infrared spectra generated from density functional theory simulation were used for capturing information on molecular architecture and calibration of latent variable property models to synthesize ILs.
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