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

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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 ( IF 2.3 ) Pub Date : 2020-01-10 , DOI: 10.1002/qua.26160
Yue Wang ₁ , Xingyu Wang ₂ , Xiao Zhang ₂ , Haolun Fu ₁ , Zhaoyang Tan ₁ , Haijun Zhang ₂

Affiliation

Due 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.

中文翻译：

顺式1,1,1,1,4,4,4,6-六氟-2-丁烯的热分解和灭火性能的理论和实验研究

由于现有哈龙替代品引起的环境问题，因此必须探索具有更好环境友好性的新型灭火剂。在这项研究中，为了评估作为潜在的Halon替代产品的cis-1,1,1,1,4,4,4-六氟-2-丁烯（HFO-1336mzz（Z））的实用性，热分解机理和利用密度泛函理论计算和实验分析研究了HFO-1336mzz（Z）的灭火性能。计算结果表明，HFO-1336mzz（Z）的热分解将导致某些产物可以进一步与活性OH˙和H˙自由基反应，后者是火焰和燃烧中必不可少的反应物。此外，在HFO-1336mzz（Z）与火焰相互作用期间，灭火自由基CF ₃be会生成，表示HFO-1336mzz（Z）的化学灭火机理和明显的灭火性能。为了探索其实际的灭火效果，在燃烧杯中测量了HFO-1336mzz（Z）在甲烷-空气火焰上的灭火浓度（FEC）。HFO-1336mzz（Z）的FEC值为体积的6.84％，低于HFC-125和HFC-116的FEC值，但略高于HFC-236fa的FEC值。实验和理论结果均表明，HFO-1336mzz（Z）可以替代哈龙。

更新日期：2020-03-16

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