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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Combustion and Pyrolysis Kinetics of Chloropicrin
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Combustion and Pyrolysis Kinetics of Chloropicrin

机译：Chloropicrin的燃烧和热解动力学

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摘要

Chloropicrin (CCl3NO2) is widely used in agriculture as a pesticide, weed-killer, fungicide or nematicide. It has also been used as a chemical agent during World War I. The precise understanding of its combustion chemistry for destruction processes or in the event of accidental fire of stored reserves is a major safety issue. A detailed chemical kinetic model for the combustion and pyrolysis of chloropicrin is proposed for the first time. A large number of thermo-kinetic parameters were calculated using quantum chemistry and reaction rate theory. The model was validated against experimental pyrolysis data available in the literature. It was shown that the degradation of chloropicrin is ruled by the breaking of the C-N bond followed by the oxidation of the trichloromethyl radical by NO2 through the formation of the adduct CCl3ONO, which can decompose to NO, chlorine atom, and phosgene. Phosgene is much more stable than chloropicrin and its decomposition starts at much higher temperatures. Combustion and pyrolysis simulations were also compared and demonstrated that the addition of oxygen has very little effect on the reactivity or product distribution due to the absence of hydrogen atoms in chloropicrin.
机译：Clorepicrin（CCL3NO2）被广泛用于农业，作为农药，杂草杀伤，杀菌剂或杀虫剂。它也被用作第二次世界大战期间的化学试剂。对其燃烧化学用于销毁过程或在储物储备意外火灾的情况下精确了解其燃烧化学是一个主要的安全问题。第一次提出了一种燃烧和氯化铂的燃烧和热解的详细化学动力学模型。使用量子化学和反应速率理论计算大量热动力学参数。该模型针对文献中可用的实验性热解数据进行了验证。结果表明，通过将NO 2的形成通过形成加合加入CCL 3ONO，通过形成氯甲基，通过形成不分解为NO，氯原子和光气，氯二丙啉的降解。光气比氯化林更稳定，其分解在更高的温度下开始。还比较燃烧和热解模拟，并证明了由于在氯二碱中没有氢原子而产生对反应性或产物分布的影响几乎没有影响。

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