Fig. 5: Ultrafast ammonolysis of N2O5 at the air–water interface. | Nature Communications

Fig. 5: Ultrafast ammonolysis of N2O5 at the air–water interface.

From: Mechanistic insight into the competition between interfacial and bulk reactions in microdroplets through N2O5 ammonolysis and hydrolysis

Fig. 5

Snapshot structures for N2O5 ammonolysis at the air–water interface via the molecular (a) or stepwise ionic mechanism (b) in QM/MM MD simulations at the PBE0-D3/DZVP-MOLOPT-SR level. c Fraction of unreacted N2O5 as a function of simulation time in all ten independent unbiased QM/MM MD simulations at the PBE0-D3/DZVP-MOLOPT-SR level. d Comparison of the reaction time for N2O5 ammonolysis reactions via the molecular and stepwise ionic mechanisms.

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