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Application of pretrained universal machine-learning interatomic potential for physicochemical simulation of liquid electrolytes in Li-ion battery by Ju, Suyeon; You, Jinmu; Kim, Gijin; Park, Yutack; An, Hyungmin; Han, Seungwu is a scholarly article available to read on EtoBox.

What is Application of pretrained universal machine-learning interatomic potential for physicochemical simulation of liquid electrolytes in Li-ion battery about?

Achieving higher operational voltages, faster charging, and broader temperature ranges for Li-ion batteries necessitates advancements in electrolyte engineering. However, the complexity of optimizing combinations of solvents, salts, and additives has limited the effectiveness of both experimental and computational screening methods for liquid electrolytes. Recently, pretrained universal machine-learning interatomic potentials (MLIPs) have emerged as promising tools for computational exploration of complex chemical spaces with high accuracy and efficiency. In this study, we evaluated the performance of the state-of-the-art equivariant pretrained MLIP, SevenNet-0, in predicting key properties of liquid electrolytes, including solvation behavior, density, and ion transport. To assess its suitability for extensive material screening, we considered a dataset comprising 20 solvents. Although SevenNet-0 was predominantly trained on inorganic compounds, its predictions for the properties of liquid electrolytes showed good agreement with experimental and $\textit{ab initio}$ data. However, systematic errors were identified, particularly in the predicted density of liquid electrolytes. To ad

Author

Ju, Suyeon; You, Jinmu; Kim, Gijin; Park, Yutack; An, Hyungmin; Han, Seungwu

Published

2025

Language

EN