News September 30, 2021

Video: LiS battery discharge profiles with ReaxFF-GCMC

Check out the latest advanced tutorial video by Ole on modeling the battery discharge process.

The discharge process of a LiS battery is simulated using ReaxFF in a Grand Canonical Monte Carlo scheme. Volume changes upon lithiation are accounted for by using an NSPT-μLischeme. The discharge voltage can be calculated from the total energies of the lithiated compounds.

Try for yourself: advanced tutorial on Li ion discharge profiles.

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