Abstract
Computational Insights into the Impact of Extreme Concentrations on the Dynamics of Molecular Systems for Nonaqueous Redox-Flow Batteries
Meeting abstracts (Electrochemical Society), Vol.MA2024-02(10), pp.5066-5066
11/22/2024
DOI: 10.1149/MA2024-02105066mtgabs
Abstract
Nonaqueous redox flow batteries (NARFB) present a viable solution for grid-scale energy storage due to their decoupled power and energy densities, long–duration storage, durability, temperature tolerance, low-cost production and use, and limited environmental impact. Nevertheless, implementing NARFB as a major grid-scale energy storage solution requires further property optimization, which necessitates a molecular-level understanding of the fundamental chemical phenomena that take place during battery (dis)charge. Here we focus on the dynamics and interactions of extremely large redox-active species and electrolyte concentrations through molecular dynamics (MD) simulations. We investigated a series of 2,2,6,6-tetramethylpiperidine 1-oxyl (TEMPO) and TBAPF6 (tetra-n-butylammonium hexafluorophosphate) concentrations in acetonitrile to determine molecular-scale physicochemical characteristics for comparison to electrochemical experiments. The investigation reveals the importance of solvation and ion-pairing effects of the TBAPF6 salt. This study provides theoretical insights into designing NARFB solutions with optimal concentrations.
Details
- Title: Subtitle
- Computational Insights into the Impact of Extreme Concentrations on the Dynamics of Molecular Systems for Nonaqueous Redox-Flow Batteries
- Creators
- Anton Sameera Perera - University of KentuckySashen Ruhunage - University of KentuckyNathan Stumme - University of IowaAndrew Horvath - University of IowaScott Shaw - University of IowaChad M. Risko - University of Kentucky
- Resource Type
- Abstract
- Publication Details
- Meeting abstracts (Electrochemical Society), Vol.MA2024-02(10), pp.5066-5066
- Publisher
- The Electrochemical Society, Inc
- DOI
- 10.1149/MA2024-02105066mtgabs
- eISSN
- 2151-2035
- Language
- English
- Date published
- 11/22/2024
- Academic Unit
- Chemistry
- Record Identifier
- 9984769627502771
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