In the present work, HCN oxidation during pressurized oxy-fuel combustion is studied using reactive molecular dynamics (ReaxFF MD) simulations. The effects of CO₂, pressure, and O₂ concentration on HCN oxidation are investigated. Under fuel-rich conditions, CO₂ reduces the overall oxidation rate of HCN due to the lower diffusion coefficient of O₂ in O₂/CO₂ environment. On the other hand, CO₂ increases the amount of OH radicals through the reaction of CO₂ + H → CO + OH at high temperatures. Although high pressure reduces the diffusion coefficient of O₂, the oxidation rate of HCN still increases with the increase in pressure due to the higher partial pressure of O₂. Moreover, NO emissions decrease with the increase in pressure because high pressure promotes the conversion of NO to N₂. Furthermore, CO₂ reduces the amount of CN, which is an important intermediate for the reduction of NO at high temperatures. Due to this reason, a positive effect of CO₂ on the emissions of NO is observed. Additionally, the oxidation rate of HCN increases with the increase in the concentration of O₂. Unlike fuel-rich conditions, CO₂ exhibits an inhibitory effect on the emissions of NO under high concentration of O₂.

在目前的工作中，使用反应性分子动力学 (ReaxFF MD) 模拟研究了加压氧燃料燃烧过程中的 HCN 氧化。研究了 CO ₂、压力和 O ₂浓度对 HCN 氧化的影响。下富燃料条件下，CO ₂减少了HCN的总氧化速率由于与O的下部扩散系数₂为O ₂ / CO ₂的环境。另一方面，CO ₂ 在高温下通过 CO ₂ + H → CO + OH的反应增加了 OH 自由基的数量。虽然高压降低了 O ₂的扩散系数，由于 O ₂分压较高，HCN 的氧化速率仍随压力增加而增加。此外，NO 排放量随着压力的增加而减少，因为高压促进了 NO 向 N ₂的转化。此外，CO ₂减少了 CN 的量，CN 是在高温下还原 NO 的重要中间体。由于这个原因，观察到 CO ₂对 NO 排放的积极影响。另外，HCN的氧化速率随着O ₂浓度的增加而增加。与富含燃料的条件不同，CO ₂在高浓度O ₂下对NO 的排放具有抑制作用。