Simulation of Ionic Liquids Confined Between Electrodes Using Coarse-Graining Approach

Simulation of Ionic Liquids Confined Between Electrodes Using Coarse-Graining Approach Abstract For the U.S. aviation industry to continue to grow, NASA has launched the Advanced Air Vehicles Program with the goal to make the nation’s air transportation system more efficient, safe, and sustainable. Development of supercapacitors capable of both high energy density and high power density is of interest for all NASA Mission Directorates. Ionic liquids electrolytes can be used in supercapacitors with the electric double layer (EDL) technology were energy is stored at the electrode surface with the electrolyte interfacial layer. Ionic liquids (ILs) are appealing electrolytes because they have low volatility, moderate reactivity, low flammability, a wider liquid range, and more electrochemically stable than most organic solvents. Both, experimental and computational approaches are used to study these systems. Computer simulations are capable of providing level of details unreachable for most experimental techniques. The focus of this project is to perform a coarse-grained molecular dynamics (CGMD) computer simulations of ionic liquids confined between carbon electrodes at larger time scale and length scale when compared to all-atom molecular dynamics (MD). The specific goals of this project are: (1) using a newly developed coarse-graining method perform CGMD simulations of ionic liquid confined between carbon electrodes with accurate representation of dynamics and structure of the system, (2) study cation-anion arrangement in the ionic liquids as a function of applied electrical field, (3) compare simulations result to the experimental data, (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. 1