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Improving the reliability of classical molecular dynamics simulations in battery electrolyte design
- Source :
- Journal of Energy Chemistry; February 2025, Vol. 101 Issue: 1 p34-41, 8p
- Publication Year :
- 2025
-
Abstract
- Combining restrained electrostatic potential (RESP) charges with a low-cost Drude polarization model enhances the accuracy of electrolyte solvation structure simulations.
Details
- Language :
- English
- ISSN :
- 20954956
- Volume :
- 101
- Issue :
- 1
- Database :
- Supplemental Index
- Journal :
- Journal of Energy Chemistry
- Publication Type :
- Periodical
- Accession number :
- ejs67578288
- Full Text :
- https://doi.org/10.1016/j.jechem.2024.09.038