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We are a computational research group in the School of Chemical Engineering at Oklahoma State University focused on the discovery and design of novel ionic liquids. Our research integrates quantum calculations, molecular dynamics simulations, and machine learning to explore the vast chemical space of ionic liquids and their mixtures. By leveraging these computational approaches, we aim to predict thermodynamic and transport properties, understand molecular-level interactions, and accelerate the design of ionic liquids. These designer solvents can be tailored for a wide range of applications, including energy storage, gas separations, and environmental sustainability.
Molecular Dynamics Simulation to probe molecular-level interactions, transport behavior, and interfacial phenomena in ionic liquids.
Quantum (DFT) Calculations to understand electronic structure and binding energetics in ionic liquids.
Machine Learning to develop predictive structure–property models and accelerate the discovery of high-performance ionic liquids and electrolytes.
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