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Updated: Nov 9, 2025

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
Published on: August 22, 2025
Ab initio Molecular Dynamics Investigations of the Speciation and Reactivity of Deep Eutectic Electrolytes in
David Carrasco-Busturia1, Steen Lysgaard1, Piotr Jankowski1
1Department of Energy Conversion and Storage, Technical University of Denmark, 2800 Kgs., Lyngby, Denmark.
Abstract:
Invited for this month's cover is the Section for Atomic Scale Materials Modelling led by Prof. Tejs Vegge at the Department of Energy Conversion and Storage, Technical University of Denmark. The central image of the cover picture illustrates one of the chemical reaction mechanisms observed in a deep eutectic electrolyte formed by AlCl3 and urea. This is a promising electrolyte for inexpensive and environmentally friendly next-generation batteries based on aluminum. We have developed the computational techniques needed to identify chemical species and track reaction mechanisms across an ab initio molecular dynamics trajectory. The reaction mechanisms and speciation observed help to gain more insight in the development of such batteries. The Full Paper itself is available at 10.1002/cssc.202100163.
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