Informatics Driven Discovery and Design of Deep Eutectic Solvents and Nanomaterials based Supercapacitors for Enhanced Low-temperature Performance

Currently available supercapacitors offer relatively low energy densities compared to other energy storage devices. One strategy to improve this situation is to use liquid electrolytes with wider electrochemical windows, high ionic conductivities, low viscosities, and low melting points that can function over a broad temperature range.Deep Eutectic Solvents (DESs) have recently been identified as a new class of ionic liquids and a potential alternative to the aqueous and organic based solvent electrolytes that are currently being used in supercapacitors. DESs are easily synthesized by simply mixing two or more inexpensive raw materials. We propose an innovative discovery and design approach for novel DESs that can be used as electrolytes in military grade supercapacitor applications. Our team will create a discovery pipeline that is built around an informatics-driven, rational research paradigm, and that will tightly couple computational (i.e., first-principles modeling, virtual high-throughput screening, big data analytics, materials informatics) and experimental (i.e., synthesis, characterization) research thrusts. This coordinated research platform will provide an interactive, real-time feedback loop, which will significantly enhance the overall development process. It allow us to rapidly and efficiently explore chemical space, gain insights into relevant structure-property relationships, and identify promising, high-value lead candidates.