Ionic Liquids: Understanding Behavior at Electrochemical Interfaces
Author(s)
Parmar, Shehan
McDaniel, Jesse
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Abstract
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].
Sponsor
U.S. Department of Energy, Office of Science, Office of Advanced Scientific Computing Research, Department of Energy Computational Science Graduate Fellowship under Award Number DE-SC0022158 and the NERSC ERCAP 2022 grant number ERCAP0021857.
Date
2024-02-08
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Text
Resource Subtype
Poster
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Unless otherwise noted, all materials are protected under U.S. Copyright Law and all rights are reserved