Design of Ionic Liquids Using Property Clustering and Decomposition Techniques

Subin Hada, Robert H. Herring III. and Mario R. Eden,    Department of Chemical Engineering, Auburn University, Auburn, AL 36849, USA

Abstract

Ionic liquids that have tailored structures with an array of unique functional properties can have important applications in areas such as C02 capture and sequestration, sulfur removal from fuels, energy storage, biomass pretreatment, and chemical separations. Within the computer-aided molecular design (CAMD) framework, a characterization based method was combined with chemometric and property clustering techniques in reverse problem formulation to the design of ionic liquid (IL) structures corresponding to particular physical ...

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