Abstract The combustion mechanism of trans-1,3,3,3-tetrafluoroprop-1-ene (R1234ze(E)) has been investigated theoretically and experimentally. Firstly, The theoretical model of R1234ze(E) combustion was revealed in unimolecular decomposition, collision with oxygen, and addition with radicals (hydrogen and hydroxyl radical). All the reaction pathways were calculated by density function theory method on M06-2X/6–311 + G (d, p) level. Then, combustion experiments were performed to verify the transformation law of volume fractions of R1234ze(E), CO, CO2 and O2 as the volume fractions of R1234ze(E) were changed from 8.4% to 13.6%. Combined with the theoretical calculation model, a mechanism map was established for the combustion reaction of R1234ze(E) into stable products (electric spark ignition, 298.15 K, 1 bar). Furthermore, new chemical reaction equations were proposed to describe the stoichiometric combustion of R1234ze(E) in different conditions.

中文翻译：

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Trans-1, 3, 3, 3-四氟丙烯-1-烯燃烧机理的理论与实验研究

摘要 反式-1,3,3,3-四氟丙-1-烯（R1234ze(E)）的燃烧机理已从理论上和实验上进行了研究。首先，揭示了R1234ze(E)燃烧的理论模型，包括单分子分解、与氧碰撞、与自由基（氢和羟基自由基）的加成。所有反应途径均通过密度函数理论方法在 M06-2X/6-311 + G (d, p) 水平上计算。然后通过燃烧实验验证了R1234ze(E)、CO、CO2和O2体积分数的转化规律，将R1234ze(E)的体积分数从8.4%变为13.6%。结合理论计算模型，建立了R1234ze(E)燃烧反应生成稳定产物（电火花点火，298.15 K，1 bar）的机理图。此外，