JOC: Surprising dynamics phenomena in the Diels–Alder reaction of C₆₀ uncovered with AI

Recently, we published a paper in JOC about the surprising dynamics phenomena in the Diels–Alder reaction of fullerene C₆₀.

The AI-accelerated molecular dynamics uncovers that in a small fraction (10%) of reactive trajectories, the diene molecule (2,3-dimethyl-1,3-butadiene) is roaming around the C₆₀ due to the non-covalent interaction. These trajectories could be easily missed in pure quantum chemical simulations where shorter and fewer trajectories are affordable.

After the barrier is passed, the bonds take longer to form compared to the simplest Diels–Alder reaction of ethene and 1,3-butadiene despite their similarities in the transition states and barrier widths evaluated with the intrinsic reaction coordinate (IRC) calculations. C₆₀ is mainly responsible for such differences as its reaction with 1,3-butadiene is similar to that with 2,3-dimethyl-1,3-butadiene.

Molecular dynamics was accelerated by the machine learning potential, which was built with the help of physics-informed active learning protocol.

One thousand trajectories were propagated in one days after four days of active learning. In contrast, one trajectory would take a week with the reference quantum mechanical method.

You can now easily do such simulations yourself using MLatom, which comes with tutorials and example scripts that can be readily adjusted to your needs.