Last week, we hosted a webinar on Predicting Electrolyte Stability Windows from First Principles.

In the session, we explored how to identify which component in an electrolyte is likely to fail first, and at what voltage, using a fully computational workflow. This can help reduce early-stage trial-and-error and give faster direction during formulation work.

The method combines molecular dynamics simulations, solvation shell analysis, and DFT redox calculations. Together, these tools provide a practical way to evaluate electrolyte stability without needing to synthesize every candidate first.

One of the main takeaways was how strongly solvation effects can influence stability. In some cases, the surrounding environment shifts redox behavior in ways that are not obvious when studying isolated molecules alone.

We also showed how the predictions compare with experimental cyclic voltammetry data. The full workflow can deliver results in as little as one day per formulation on a compute cluster.

If you missed the live session, the recording is now available.