Multivariate characterization, modeling, and design of ionic liquid molecules

•Characterization based group descriptors combined with chemometric techniques.•Density functional theory generates IR spectra for structural characterization.•Latent variable models used to relate molecular architecture to properties.•Systematic combinatorial approach employed to generate ionic liquid structures.

Ionic liquids 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 was combined with chemometric techniques in a reverse problem formulation to design ionic liquid (IL) structures corresponding to particular physical properties. Infrared spectra generated from density functional theory (DFT) simulations were used for capturing information on molecular architecture and calibration of latent variable property models to synthesize ILs in a logical and systematic methodology.