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Reactive behaviors and mechanism of H2NG deflagration inhibited by CO2 and N2

Author

Listed:
  • Wang, Tao
  • Liu, Qiqi
  • Liu, Zhenyi
  • Xiu, Zihao
  • Li, Ranran
  • Zhao, Yao
  • Li, Mingzhi

Abstract

To explore the mechanisms of CO2/N2 deflagration suppression and the microscopic evolution pathways, this research investigated the deflagration characteristics of hydrogen-enriched natural gas (H2NG) in different inhibitory gases injection environments through experiments. Then, reaction force field and molecular dynamics (ReaxFF-MD) was employed to analyze the molecular reaction thermokinetic behaviors of H2NG under different inhibitory gases conditions. The evolutionary pathways of carbon-containing substances were established, and the suppression mechanisms were explained at the atomic level. The results demonstrated that the intensity of deflagration characteristics of H2NG in a CO2 environment are less pronounced compared to those in N2. The main evolution pathway of carbon-containing substances during deflagration is CH4→CH3/CH3OH/·CH2→CH3O/CH2O→CHO→CO→CO2. The deflagration suppression mechanism of CO2 is manifested physically by increasing the probability of ineffective collisions between fuel molecules and oxygen molecules, and chemically through the transformation of CO2⇌·CHO2/CO/·CHO3, engaging in competition for ·H, ·O, and ·OH radicals with various carbon-containing activated species such as ·CH3 and ·CHO. N2 mainly inhibits deflagrations physically and without participate in chemical reactions. H2 addition reduces methane reaction activation energy, while N2 and CO2 increase it. Overall, CO2 inerting is better performance; under the same doping, the fuel activation energy in CO2 systems is 20.78 % higher on average than that of N2. This study provides theoretical support for safe utilization of hydrogen-doped natural gas and insights for new suppressant development.

Suggested Citation

  • Wang, Tao & Liu, Qiqi & Liu, Zhenyi & Xiu, Zihao & Li, Ranran & Zhao, Yao & Li, Mingzhi, 2025. "Reactive behaviors and mechanism of H2NG deflagration inhibited by CO2 and N2," Energy, Elsevier, vol. 337(C).
    • Handle: RePEc:eee:energy:v:337:y:2025:i:c:s0360544225042653
    DOI: 10.1016/j.energy.2025.138623
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    References listed on IDEAS

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