Collaborative Research: Structure and Dynamics of Solvate Ionic Liquids: A Mixed Experimental and Computational Approach

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With support from the Chemical Structure, Dynamics, and Mechanisms A (CSDM-A) program in the Division of Chemistry, Professors Daniel Kuroda and Revati Kumar of Louisiana State University and Professor Ryan Jorn of Villanova University are studying solvate ionic liquids using a combination of sophisticated laser experiments and computer simulations. As a result of the strong attraction between the positive and negative charges, most ionic compounds (like table salt) are solids at room temperature. This is not always the case, however. In some cases, the positive and negative ions can exist as a liquid at room temperature, despite the strong forces. These ionic liquids have unique properties that can be harnessed for a variety of applications. Unfortunately, there are only a few examples, which makes it difficult to adjust their properties for specific needs. In solvate ionic liquids (SILs), solvent-like molecules are stuck to the positive ions, resulting in a novel mixture that has ionic liquid-like properties, but which can be chemically tuned. Professors Kuroda, Kumar and Jorn are combining computer simulation with experimental measurement to determine how the molecular packing of the ions in the liquid influences their properties. Their discoveries could have impact on many technologies, including next generation batteries needed for clean energy storage. The project is also providing research opportunities for students who will become the next generation of scientists and engineers. In addition, this work impacts the general community through a simple educational outreach project entitled "The Po’boy Battery" (named after the famous Louisiana sandwich), in which middle and high school students build a functional battery from common household materials.The research team is advancing the field of solvate ionic liquids via the development of an integrated computational - experimental formalism spanning multiple length scales. The synergy connects the nanoscale molecular environments of candidate SILs to emergent behavior at the mesoscale and their stability at metal surfaces. These connections are achieved by combining molecular based experiments (such as conventional and time resolved infrared spectroscopy) with atomistic simulations, electrochemical experiments, and coarse-grained modeling. The framework developed in this proposal is elucidating a greater understanding of solvate ionic liquids, thereby directly impacting rapidly growing areas such as the development of new solvents for organic synthesis and next-generation energy storage electrolytes. The students involved in this project gain expertise in laser spectroscopic methods as well as computer simulation algorithms.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.