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Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
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Redox reactions with empirical potentials: atomistic battery discharge simulations

Wolf B Dapp1, Martin H Müser

  • 1Jülich Supercomputing Centre, Institute for Advanced Simulation, FZ Jülich, 52425 Jülich, Germany. w.dapp@fz-juelich.de

The Journal of Chemical Physics
|August 17, 2013
PubMed
Summary

This study introduces a new atomistic model for batteries, simulating microscopic behavior at the electrode-electrolyte interface. The model captures key battery functions like capacity dependence on temperature and discharge rate.

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