Diverse Microstructures and Quasi-Ionic Liquid-like Transport Mechanisms in Concentrated “Water-in-Salt” Lithium Salt Electrolytes: A Molecular Dynamics Study DOI

Maolin Sha,

Fengjun Liu,

Miao Meng

et al.

The Journal of Physical Chemistry Letters, Journal Year: 2024, Volume and Issue: 15(34), P. 8736 - 8742

Published: Aug. 20, 2024

"Water-in-salt"(WIS) electrolytes as potential green and nonflammable are currently applied in various energy storage devices, such lithium-ion batteries supercapacitors. However, the microstructure at molecular scale fast ion transport mechanism aqueous still under heavy debate due to complex interactions among ions water. Here, dynamics simulations used study behaviors from very dilute LiTFSI/water solution highly concentrated WIS electrolytes. It revealed that diverse microstructures completely hydrated ions, complexes, bridge-water molecules jointly responsible for electrochemical stability of Diffusion model analysis showed Li

Language: Английский

Enhancing prediction of electron affinity and ionization energy in liquid organic electrolytes for lithium-ion batteries using machine learning DOI
Yuxin Zhan, Xiaojie Ren, Shuai Zhao

et al.

Journal of Power Sources, Journal Year: 2024, Volume and Issue: 629, P. 235992 - 235992

Published: Dec. 9, 2024

Language: Английский

Citations

16
Degradation of a water-in-salt electrolyte at graphite and Na metal electrodes from first principles DOI
Majid Rezaei, Axel Groß

Journal of Power Sources, Journal Year: 2025, Volume and Issue: 640, P. 236583 - 236583

Published: March 22, 2025

Language: Английский

Citations

0
Structures and Ion Transport Properties of Hydrate-Melt Electrolytes: A Machine-Learning Potential Molecular Dynamics Study DOI
Yukihiro Okuno

The Journal of Physical Chemistry B, Journal Year: 2025, Volume and Issue: unknown

Published: April 2, 2025

High-concentration aqueous electrolytes (hydrate-melts) have attracted significant attention for lithium-ion batteries due to their nonflammability and low toxicity. In these electrolytes, the static dynamic structures of solvent play a crucial role in determining various properties, such as ionic conductivity, system. To clarify structure ion diffusion mechanism, we conducted molecular dynamics simulations using machine learning potential Li Na hydrate-melts. By analyzing dynamical interaction between ions coordinating molecules, found ligand exchange H2O molecules coordinated cations occurs frequently. As result, it is considered that kinetic energy transferred drives This transport mechanism different from conventionally understood vehicle-type or hopping-type mechanism. The comparison hydrate-melts shows higher relative Li. It was suggested there exists an optimal value strength which influences diffusion, close this compared

Language: Английский

Citations

0
Diverse Microstructures and Quasi-Ionic Liquid-like Transport Mechanisms in Concentrated “Water-in-Salt” Lithium Salt Electrolytes: A Molecular Dynamics Study DOI

Maolin Sha,

Fengjun Liu,

Miao Meng

et al.

The Journal of Physical Chemistry Letters, Journal Year: 2024, Volume and Issue: 15(34), P. 8736 - 8742

Published: Aug. 20, 2024

"Water-in-salt"(WIS) electrolytes as potential green and nonflammable are currently applied in various energy storage devices, such lithium-ion batteries supercapacitors. However, the microstructure at molecular scale fast ion transport mechanism aqueous still under heavy debate due to complex interactions among ions water. Here, dynamics simulations used study behaviors from very dilute LiTFSI/water solution highly concentrated WIS electrolytes. It revealed that diverse microstructures completely hydrated ions, complexes, bridge-water molecules jointly responsible for electrochemical stability of Diffusion model analysis showed Li

Language: Английский

Citations

1