Fig. 2: Mechanisms of hydrolysis of N₂O₅ in liquid water.

Snapshot structures for N₂O₅ hydrolysis in liquid water via the molecular (a), ionic (b), or stepwise ionic mechanism (c) in MetaD-biased QM/MM MD simulations. Corresponding time evolution traits of key bond distances for (a–c) are shown in Supplementary Fig S6, respectively.