(Georgia Institute of Technology, 2024-02-08)
Parmar, Shehan; McDaniel, Jesse
Ionic liquids (ILs) are room-temperature molten salts composed of cation/anion pairs. Over the past several decades, the discovery of new ILs has led to exciting battery electrolyte alternatives that improve energy storage capacity and safety. Understanding compatible ILs for battery applications requires a fundamental understanding of the electrochemical interface—the layer of ILs that accumulate and uniquely order near the charged electrode surface. In this work, we examine how a novel, quaternary ammonium-based IL, methyltrioctylammonium bis(trifluoromethylsulfonyl)imide or [N1888][TFSI], rearranges near a gold electrode surface. We showcase the power of statistical mechanics and advanced computational chemistry methods in interpreting macroscopic implications at the application level via microscopic studies. We compare our simulations with experimental results to improve our current understanding of electrical double layers (EDL) for [N1888][TFSI].