喷气燃料代用品热分解的理论研究
Theoretical Study of the Thermal Decomposition of a Jet Fuel Surrogate
摘要：
在超音速燃烧冲压式喷气发动机中，燃料可以用来冷却发动机壁。喷气燃料的热分解在其燃烧之前改变反应混合物。本文对喷气燃料代用品--正戊烷的热解过程进行了数值模拟研究。在CBS-QB ~ 3水平上用量子化学方法计算了一些敏感反应通道的速率常数。该机制已得到验证，对在喷射搅拌反应器中获得的实验结果和重要的和/或敏感的途径已被导出。
英文摘要：
In a scramjet, the fuel can be used to cool down the engine walls. The thermal decomposition of the jet fuel changes the reacting mixture before its combustion. A numerical study of the pyrolysis of norbornane, a jet fuel surrogate, has been performed. Rate constants of some sensitive reaction channels have been calculated by means of quantum chemical calculations at the CBS-QB3 level of theory. The mechanism has been validated against experimental results obtained in a jet-stirred reactor and important and/or sensitive pathways have been derived.
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