Effects of water on pyridine pyrolysis: A reactive force field molecular dynamics study

The emission of nitrogen oxides (NOx) from coal combustion causes serious environmental problems. Fuel splitting and staging is a promising method for NOx control by modification. In this process, nitrogen-containing compounds generated pyrolysis gas play an important role in regulating generation. Water could potentially change reactions during the process. Adjusting content water may be effective way to reactions. This work aims investigate effects on pyridine (a main compound coal) via reactive force field (ReaxFF) molecular dynamics (MD) simulations. Results indicate that addition process increases number OH radicals system accelerates consumption at initial stage. However, later stage, inhibits as it impedes condensation reaction molecules. Common unique intermediates are identified quantified under various water-content conditions. suggest also reduces proportion atoms polycondensation product. Furthermore, ring opening processes molecules reproduced atomic level. changes pathways due presence revealed. new insights into mechanisms water-free conditions provide possibility migration which great significance reduction combustion.