Formation of Polymer-like Nanochains with Short Lithium–Lithium Distances in a Water-in-Salt Electrolyte

K Goloviznina, A Serva, M Salanne - Journal of the American …, 2024 - ACS Publications
Water-in-salts (WiSs) have recently emerged as promising electrolytes for energy storage
applications ranging from aqueous batteries to supercapacitors. Here, ab initio molecular …

[HTML][HTML] Probing the local structures of Choline-Glycine Electrolytes: Insights from ab initio simulations

T Malaspina, IV Voroshylova, MNDS Cordeiro… - Journal of Molecular …, 2023 - Elsevier
Amino acid ionic liquids have garnered significant attention for their potential in
electrochemical energy storage due to their wide electrochemical stability windows and …

Is water activity the elephant in the room?

F Marken - Nature Catalysis, 2023 - nature.com
Is water activity the elephant in the room? | Nature Catalysis Skip to main content Thank you
for visiting nature.com. You are using a browser version with limited support for CSS. To obtain …

[HTML][HTML] Ab initio molecular dynamics study of hydroxyl positioning in butanediol and its impact on deep eutectic solvent structure

EE Fileti, IV Voroshylova, ESC Ferreira… - Journal of Molecular …, 2024 - Elsevier
Electrolytes play a crucial role in enhancing the performance of energy storage devices,
including batteries and supercapacitors. However, traditional electrolytes, such as aqueous …

Ab Initio Molecular Dynamics Simulations of Aqueous LiTFSI Solutions─ Structure, Hydrogen Bonding, and IR Spectra

P Wróbel, P Kubisiak, A Eilmes - The Journal of Physical …, 2024 - ACS Publications
Simulations of Density Functional Theory-based ab initio molecular dynamics (AIMD) have
been performed for a series of aqueous lithium bis (trifluoromethylsulfonyl) imide (LiTFSI) …

Impact of Multivalent Cations on Interfacial Layering in Water-In-Salt Electrolytes

AG Hoane, Q Zheng, ND Maldonado… - ACS Applied Energy …, 2024 - ACS Publications
Water-in-salt electrolytes (WiSEs) are of interest for use as aqueous multivalent electrolytes
due to their potential to address reversibility and passivation concerns common in …

Vehicular Motions Dominate the Ion Transport in Concentrated LiTFSI Aqueous Solutions?

L Ma, J Jiang - The Journal of Physical Chemistry Letters, 2024 - ACS Publications
Water-in-salt electrolytes (WiSEs) show great promise for applications in grid-scale energy
storage. The design of high-performance WiSEs requires a comprehensive understanding of …

Optimization of the OPLS force field for “water-in-salt” electrolytes

J Zhou, H He, F Xing, Y Long, T Mo - Journal of Molecular Liquids, 2024 - Elsevier
Abstract Water-in-salt (WIS) electrolytes have attracted considerable interest in rechargeable
batteries and supercapacitors, owing to their wide electrochemical stability window, non …

Insight into the solvation and dynamic behaviors of lithium salt in water-in-bisalt electrolytes

X Xu, L Su, F Lu, N Sun, X Gao, L Zheng - Journal of Molecular Liquids, 2024 - Elsevier
Through a combination of molecular dynamics simulations and experimental approaches,
the solvation structure and diffusion behavior of Li+ was investigated in water-in-bisalt …

Advanced Anode Materials for Aqueous Potassium‐Ion Batteries

J Zheng, Y Wu, H Li - Advanced Sustainable Systems - Wiley Online Library
Aqueous electrolytes are praised for their inherent safety, cost‐effectiveness, and minimal
environmental impact, making aqueous potassium‐ion batteries (APIBs) a viable alternative …