In this project co-funded by the Chemical Structure, Dynamics, and Mechanisms and the Chemical Theory, Models, and Computational Methods programs of the Chemistry Division, Professor Steven Corcelli (University of Notre Dame) is using molecular dynamics simulations and theoretical analysis to investigate the structure and dynamics of ionic liquids. Ionic liquids are a technologically important class of materials that enjoy unique physical and chemical properties. These properties can be designed for specific applications by modifying the molecular ions in the liquid, or by forming mixtures of ionic liquids with other solvents. Potential applications of ionic liquids include CO2 capture and sequestration, batteries, solar cells, and reduction of environmentally toxic gases as a production of combustion.
This project focuses on the ionic liquids that contain small molecular solutes that serve as spectroscopic reporters. The solutes span a range of different sizes, shapes, and physical interactions with the surrounding ionic liquid, and each solute contains a vibrational reporter that is sensitive to its local environment. The simulations and subsequent theoretical analysis connect directly to experimental measurements to provide a molecular-level interpretation. The broader impacts of this work include potential societal benefits from the discovery of improved task-specific ionic liquids for applications in the production of environmentally clean and renewable energy and separation processes. The research program also provides broad training opportunities for graduate students and undergraduate students in theoretical and computational chemistry, including students from underrepresented groups.
