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.Key conceptsbatteries GCMC materials science ReaxFF