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

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  • Bai, Zhongze
  • Jiang, Xi Zhuo
  • Luo, Kai H.

Abstract

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

Suggested Citation

  • Bai, Zhongze & Jiang, Xi Zhuo & Luo, Kai H., 2022. "Effects of water on pyridine pyrolysis: A reactive force field molecular dynamics study," Energy, Elsevier, vol. 238(PB).
    • Handle: RePEc:eee:energy:v:238:y:2022:i:pb:s0360544221020466
    DOI: 10.1016/j.energy.2021.121798
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    References listed on IDEAS

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    1. Luo, Jianghui & Zou, Chun & He, Yizhuo & Jing, Huixiang & Cheng, Sizhe, 2019. "The characteristics and mechanism of NO formation during pyridine oxidation in O2/N2 and O2/CO2 atmospheres," Energy, Elsevier, vol. 187(C).
    2. Hong, Dikun & Li, Ping & Si, Ting & Guo, Xin, 2021. "ReaxFF simulations of the synergistic effect mechanisms during co-pyrolysis of coal and polyethylene/polystyrene," Energy, Elsevier, vol. 218(C).
    3. Luan, Tao & Wang, Xuedong & Hao, Yuzhen & Cheng, Lin, 2009. "Control of NO emission during coal reburning," Applied Energy, Elsevier, vol. 86(9), pages 1783-1787, September.
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    Cited by:

    1. Huang, Jiliang & Tan, Bo & Gao, Liyang & Shao, Zhuangzhuang & Wang, Haiyan & Chen, Zhen, 2023. "A multi-channel reaction model study of key primary and secondary active groups in the low-temperature oxidation process of coal," Energy, Elsevier, vol. 283(C).
    2. Zhang, Yun & Zhang, Chuanbiao & Li, Wenjuan & Xiao, Qiuping & Jiao, Fengyuan & Xu, Sen & Lan, Yanhua & Fu, Yizheng & Shu, Chi-Min & Cao, Weiguo, 2023. "Reaction mechanism of stearic acid pyrolysis via reactive molecular dynamics simulation and TG-IR technology," Renewable Energy, Elsevier, vol. 217(C).

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