(346bs) Structure/Dynamics of Electrolyte at Various Graphitic Electrode Interfaces
- Conference: AIChE Annual Meeting
- Year: 2020
- Proceeding: 2020 Virtual AIChE Annual Meeting
- Group: Computational Molecular Science and Engineering Forum
- Time: Wednesday, November 18, 2020 - 8:00am-9:00am
Due to complexity of chemical and electrochemical reactions involved, as well as lack of experimental tools for the direct measurement, it is still difficult for current experimental methods to characterize the SEI (beyond chemical composition). This leads to a deficit in the understanding of the thermodynamic and kinetic phenomena associated with the process. Molecular simulations, however, grant a level of detail that is not afforded to experimentalists. Understanding the structure and dynamics of electrolyte at the electrolyte-electrode interface is essential in understanding reaction mechanisms for SEI formation. Here, we investigate the interplay between surface characteristics and interfacial structure and dynamics for concentrated electrolytes with lithium salt over four different interfaces (hydroxyl-, hydrogen-, carbonyl-, and carboxyl-terminated) using classical force fields with molecular dynamic simulations.
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