Abstract
Abstract Ionic liquids are chemicals that are nonvolatile in nature and hence can be good candidates for replacement of volatile organic compounds in many industrial applications. A large number of ionic liquids, through the combination of different cations and anions, can potentially be synthesized. Further, through addition of carefully selected chemical groups, one can develop functionalized ionic liquids that possess properties for task-specific applications. In this context, it will be useful to intelligently design customized ionic liquids through computer-aided methods. Towards this end, we present recent developments on computer-aided ionic liquid design (CAILD), which integrates structure-based property prediction models and optimization methods. Any successful attempt to design new ionic liquid fluids for industrial applications requires the ability to accurately predict their solution thermodynamics. We present a new group contribution approach to predict electronic structure and volumes of ionic liquids. This, when combined with COSMO-SAC model, provides a platform to predict activity coefficients of mixtures involving ionic liquids. Case study results related to design of ionic liquids for polymer dissolution and heat transfer applications show the utility of the CAILD platform in designing novel ionic liquid products.
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