Kinetic study of ethanol low temperature oxidation mechanism

采用激光光解/近红外波长调制光谱和量子化学RRKM/主方程分析方法研究了α-羟乙基自由基在分子氧作用下的动力学。理论估计的速率常数与实验结果一致，表现出轻微的负温度依赖性。理论计算表明，在100atm以下，反应的主要产物是乙醛和HO_2，在较高的压力下，对CH_3CH(OH) O_2的稳定发生竞争。

The kinetics ofα-hydroxyethyl radical with molecular oxygen has been studied by laser photolysis/near-IR wavelength modulation spectroscopy and quantum chemical calculation with RRKM/master equation analysis. Theoretically estimated rate constants were well agreed with those of experiments, showing slightly negative temperature dependence. The theoretical calculation indicates that the main product of the reaction were acetaldehyde and HO_2 below 100 atm, and the stabilization to CH_3CH(OH) O_2 were competed at higher pressure.