Tutorial: Battery Discharge Voltages with Grand Canonical Monte Carlo / ReaxFF

A brand new advanced ReaxFF tutorial is now available: Learn how you can combine grand canonical monte carlo simulations with ReaxFF and, with just a little bit of PLAMS, calculate discharge voltage profiles.

The discussed systems and workflow are inspired by the original publication ReaxFF molecular dynamics simulations on Lithium sulfur batteries but the techniques can easily be applied to other materials of interest as well.

Try out the tutorial yourself! Download a pdf of the discharge voltage tutorial and the PLAMS script. Request a free trial if you do not have an ADF ReaxFF license yet and try out a recent ADF2017 development snapshot so you can use GUI support for GCMC.

See also the recent tutorial on diffusion coefficients in Li ion batteries.

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Key concepts