Understanding mechanisms of pyridine oxidation with ozone addition via reactive force field molecular dynamics simulations
Understanding mechanisms of pyridine oxidation with ozone addition via reactive force field molecular dynamics simulations
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DOI：
10.1016/j.ces.2022.118290
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发表时间：
2022-11
影响因子：
4.7
通讯作者：
Zhongze Bai;Xi Zhuo Jiang;K. Luo
中科院分区：
文献类型：
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作者：
Zhongze Bai;Xi Zhuo Jiang;K. Luo
臭氧辅助燃烧是一种很有前途的控制燃烧、着火和污染物生成的方法。在这项研究中，我们研究了在燃料NOx控制的臭氧行为，通过反应力场（ReaxFF）分子动力学（MD）模拟吡啶（煤中的主要含氮化合物）氧化在不同的臭氧浓度。结果表明，臭氧强化了吡啶的燃烧过程，促进了CO向CO2和NO向NO2的转化.臭氧参与了与中间体的反应，并促进了OH、HO2、HO3和H2O2等活性粒子的生成。本研究揭示了机制，在原子水平上，为吡啶氧化过程中的主要产品形成的影响，在不同水平的臭氧添加。研究结果为利用臭氧辅助燃烧技术控制NOx排放提供了科学依据。
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 control through reactive force field (ReaxFF) molecular dynamics (MD) simulations of pyridine (a main nitrogen-containing compound in coal) oxidation under different ozone concentrations. The results show that ozone enhances the pyridine combustion process and facilitates the conversion of CO to CO2and NO to NO2. Ozone participates in the reactions with intermediates and promotes the generation of active particles like OH, HO2, HO3and H2O2. This research reveals mechanisms, at the atomic level, for the effects of main products formation during pyridine oxidation under different levels of ozone addition. The present study provides the scientific base for the control of NOx emissions through ozone assisted combustion technology.