Experimental and ReaxFF MD study on the release characteristics of gaseous nitrogen during pressurized bituminous coal gasification

Coal gasification is the leading technology of clean coal technology such as Integrated Gasification Combined Cycle (IGCC). The release pattern of gaseous nitrogen during coal gasification is crucial for clean coal technology. This paper investigated the gaseous nitrogen emission characteristics of pressurized gasification through experiments and molecular dynamics studies. The experimental results show that the elevated temperatures promoted the release of NO and accelerated the conversion of nitrogen-containing precursors (HCN, NH3). However, high pressure weakened the effect of temperature and resulted in the decreased emissions of HCN, NH3, and NO. Because high pressure facilitated the conversion of fuel nitrogen to nitrogen. The emissions of HCN and NH3 decreased as the CO2 blending ratio increased, while NO emissions increased. The observed difference was primarily attributed to the amounts of free radicals and was also related to gas-phase reactions involving H2O and CO2. Furthermore, as the primary nitrogen-containing structure in bituminous coal, the pyrrole was used in Reactive force field molecular dynamics (ReaxFF MD) to study the release of gas-phase nitrogen during gasification process. The simulation results show that both temperature and pressure promote the migration of pyrrole nitrogen and also provided the main nitrogen migration paths during gasification which can be used to (indirectly) confirm the experimental analysis. The O2/N2/CO2 gasification system supplied additional O and OH radicals to enhance NO emissions, while H2O directly participated in reaction paths such as CN, NCO -> NHi or provided H radicals to increase NH3 emissions.