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Updated: Aug 28, 2026
Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
Published on: August 22, 2025
Rapid electrolyte degradation mapping through reactive molecular dynamics simulations
Juliane Fiates1,2, Phoebe Goodrich1,3,2, Jack M Hemingway1
1Chemistry - School of Natural and Environmental Sciences, Newcastle University, Newcastle upon Tyne NE1 7RU, UK. juliane.fiates@newcastle.ac.uk.
Abstract:
We use reactive molecular dynamics to predict electrolyte reaction pathways relevant to solid electrolyte interphase formation in anode-free batteries. The approach reproduces established reduction pathways for EC and PF6-, while agreeing with first-principles calculations for other components at lower computational cost. The predicted pathways could enable future large-scale SEI modelling.
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