Navigating Complexity: Understanding Molecular Interactions in Complex Solutions of Lithium Salts in Organic Solvents

With support from the Chemical Structure and Dynamics (CSD) program in the Division of Chemistry and the Established Program to Stimulate Competitive Research (EPSCoR), Professor Daniel Kuroda of Louisiana State University is studying the structure and dynamics of complex lithium salt solutions in mixtures of organic solvents. The scientific challenge of this project lies in understanding the interactions between ions and solvent molecules and their implications to the solution macroscopic properties.

Lithium salts in organic solvents exhibit unique molecular behavior due to weak dipolar interactions between solvent molecules, which contrast with the strong Coulombic interactions between the ions. Professor Kuroda and his students will combine linear and nonlinear ultrafast infrared spectroscopy with computer simulations to investigate the solvation structures and dynamics of these solutions and relate them to their charge transport, and electrochemical stability.

Their findings could lead to the rational design of lithium salt solutions with direct implications for next-generation energy storage technologies, as well as new strategies for organic synthesis media. Beyond the scientific impact, the team will engage students through the hands-on battery outreach project, which introduces K-12 students to electrochemical principles by building simple batteries from everyday materials.

This project focuses on an integrated experimental and computational approach to study ionic speciation and solvent molecular arrangement in complex lithium salt solutions, with a particular emphasis on understanding the role of the organic solvents and their mixtures. The work will combine an array of experimental techniques, such as ultrafast laser spectroscopy, with atomistic molecular dynamics simulations and electronic structure calculations.

The project will systematically explore the role of key molecular factors of the anion and the solvent, such as chemical identity and structure, and their link to solution properties, like ion mobility and ion solvation. The results are expected to provide molecular insights into how these factors influence the solution structure with direct implications for electrochemical stability and charge transport.

The research products of this project are expected to have an impact on different fields, including both science and engineering. In addition, this project will provide valuable training opportunities for undergraduate and graduate students, as well as postdoctoral researchers, and will engage K-12 students via outreach activities.

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.