关键词:

液相氧化, 动力学模型, 芳烃, 反应机理

Abstract:

Based on free radical chain reaction mechanism，elementary reaction steps for aromatic hydrocarbon liquid phase oxidation are generalized. According to the characteristics of aromatic hydrocarbon oxidation，some simplifications are made for the model，so that the number of model parameters is reduced considerably. This modeling method is applied to three cases，including oxidations of p-xylene（PX）to terephthalic acid（TPA），p-toluic acid（p-TA）to TPA，and ethylbenzene（EB）to ethylbenzene hydroperoxide（EBHP）.The results show that the kinetic models are in good agreement with experimental data，in which the maximum deviation between calculated and experimental data is no more than 10%. In each case，those common parameters regarding the chain propagation and termination steps are constant under different reaction conditions. The modeling method may be used for other hydrocarbons.

Key words:

液相氧化, 动力学模型, 芳烃, 反应机理