主管:中华人民共和国应急管理部
主办:应急管理部天津消防研究所
ISSN 1009-0029  CN 12-1311/TU

Fire Science and Technology ›› 2022, Vol. 41 ›› Issue (6): 732-734.

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Study on the key element reaction of urea inhibition of methane explosion

ZHANG Qing-li1,5, LI Xiao-bin2, ZHANG Rui-jie3, SUN Jing-wen4   

  1. (1. Department of Rescue and Command, China People's Police University, Hebei Langfang 065000, China; 2. Department of Fire Protection Engineering, China People's Police University, Hebei Langfang 065000, China; 3.Ankang Fire and Recue Division , Shanxi Ankang 725700, China; 4. Graduated Department, China People's Police University, Hebei Langfang 065000, China; 5. Department of Chemistry Science, University of Chinese Academy of Sciences, Beijing 100049, China)
  • Online:2022-06-15 Published:2022-06-15

Abstract: Abstract: In order to explore the mechanisms of urea inhibition on methane explosion, we use Gaussian 09 software with density functional theory (DFT)' B3LYP6-31G** calculation method, to study the key element reactions of urea inhibition on methane explosion, to look for the transition states,to optimize the structures of reactions,transition states and products, to find out the reaction paths of the thermal decomposition of urea and the mechanisms of NH3·and HNCO· inhibition of methane explosion. It is concluded that the reaction barrier thermal decomposition of urea is 48.73 kcal/mol, the reaction could occur easily; the NH3· and HNCO· could consume the O2 and OH· radicals obviously,which bring good effects to the inhibition of methane explosion. The results could bring some support for the methane inhibition mechanism study.

Key words: Key words: methane explosion, Gaussian simulation, urea, free radical, explosion suppression mechanism