Theoretical and experimental studies on the thermal decomposition and fire‐extinguishing performance of cis‐1,1,1,4,4,4‐hexafluoro‐2‐butene

International Journal of Quantum Chemistry - Tập 120 Số 9 - 2020
Yue Wang1, Xingyu Wang2, Xiao Zhang2, Haolun Fu1, Zhaoyang Tan1, Haijun Zhang2
1Hebei Provincial Key Laboratory of Green Chemical Technology and High Efficient Energy Saving, Tianjin Key Laboratory of Chemical Process Safety, School of Chemical Engineering and Technology, Hebei University of Technology, Tianjin, China
2Center for Aircraft Fire and Emergency, Department of Safety Engineering, Civil Aviation University of China, Tianjin, China

Tóm tắt

AbstractDue to the environmental problems caused by the existing Halon substitutes, it is essential to explore new extinguishants with better environmental friendliness. In this study, in order to evaluate the practicability of cis‐1,1,1,4,4,4‐hexafluoro‐2‐butene (HFO‐1336mzz(Z)) as a potential Halon substitution product, the thermal decomposition mechanism and fire‐extinguishing performance of HFO‐1336mzz(Z) were studied by using density functional theory calculation and experimental analysis. The computational results show that thermal decomposition of HFO‐1336mzz(Z) would result in some products that can further react with active OH˙ and H˙ radicals, which are indispensable reactants in the flame and combustion. Moreover, during the interaction between HFO‐1336mzz(Z) and flame, the fire‐extinguishing radical CF3˙ would be produced, indicating the chemical‐extinguishing mechanism and the pronounced fire‐extinguishing performance of HFO‐1336mzz(Z). To explore its actual fire‐extinguishing effect, the fire‐extinguishing concentration (FEC) of HFO‐1336mzz(Z) on methane‐air flame was measured in cup‐burner. The FEC value of HFO‐1336mzz(Z) is 6.84% in volume, which is lower than those of HFC‐125 and HFC‐116, and is slightly higher than that of HFC‐236fa. Both the experimental and theoretical results suggest that HFO‐1336mzz(Z) can be a promising candidate for Halon substitute.

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International Journal of Quantum Chemistry

Tập 120 Số 9

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