Computational Study of the Interfacial Behavior of Ionic Liquids at Mesoscale

NASA has launched the Advanced Air Vehicles Program with the goal to make the nation’s air transportation system more efficient, safe, and sustainable. Hybrid electric aircraft that is characterized with high energy efficiency, low emissions, and reduced noise is proposed to achieve this green aviation’s goal. The application of new electrode materials together with alternative electrolytes based on ionic liquids (ILs) have the potential to enable safe high energy batteries. Ionic liquids are appealing electrolytes because they have low volatility, moderate reactivity, low flammability, a wider liquid range, and more electrochemically stable than most organic solvents. Understanding of ILs behavior at various interfaces is critical for successful application or modification of these properties. The present project proposes to perform computational study of ILs behavior at different interfaces at the time and length scales up to the mesoscale. Specific goals and outcomes of this project are: (1) Based on the computation data obtained at NASA Ames Research Center develop new coarse-grained models for ionic liquid electrolytes; (2) Perform coarse-grained molecular dynamics (CGMD) simulations of ionic liquids at IL-vacuum and IL-water interfaces at larger time and length scales for accurate prediction of structure, dynamic, and thermodynamic properties; (3) validate computational results by comparing with experimental results obtained by other research groups; (4) support NASA’s technical and educational mission by training students in science and engineering disciplines. The proposed project is applicable to several important NASA applications in both aeronautics, e.g. hybrid electric aircraft, space technology, e.g. rovers, ISS, Human Exploration and Operations Mission Directorate, etc. that require advanced energy storage technology. Specifically, the proposed work is aligned with the technology development prioritizes of Aeronautics Research Mission Directorate, Advanced Air Vehicles Program. This project is also aligned with the national and Kentucky Statewide NASA EPSCoR Program Objectives as well as the Space Technology Mission Directorate, and Advanced Space Power Systems project. This project will be performed in collaboration with researchers at the NASA Ames Research Center.