Understanding mechanisms of pyridine oxidation with ozone addition via reactive force field molecular dynamics simulations

Ozone assisted combustion is a promising method to control combustion, ignition and pollutant formation. In this study, we investigated the ozone behaviours in fuel-NOx through reactive force field (ReaxFF) molecular dynamics (MD) simulations of pyridine (a main nitrogen-containing compound coal) oxidation under different concentrations. The results show that enhances process facilitates conversion CO CO2 NO NO2. participates reactions with intermediates promotes generation active particles like OH, HO2, HO3 H2O2. This research reveals mechanisms, at atomic level, for effects products formation during levels addition. present study provides scientific base NOx emissions technology.