Modeling of liquid phase oxidation kinetics of aromatic hydrocarbon based on free radical chain reaction mechanism
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Modeling of liquid phase oxidation kinetics of aromatic hydrocarbon based on free radical chain reaction mechanism
CIESC JournalIssue 7, Pages: 1796-1802(2010)
作者机构:
华东理工大学化学工程联合国家重点实验室
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Online First:05 July 2010,
Published:05 July 2010
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SUN Weizhen, HUANG Huan, GU Xiaowu, et al. Modeling of liquid phase oxidation kinetics of aromatic hydrocarbon based on free radical chain reaction mechanism[J]. CIESC Journal, 2010, (7): 1796-1802.
DOI:
SUN Weizhen, HUANG Huan, GU Xiaowu, et al. Modeling of liquid phase oxidation kinetics of aromatic hydrocarbon based on free radical chain reaction mechanism[J]. CIESC Journal, 2010, (7): 1796-1802.DOI:
Modeling of liquid phase oxidation kinetics of aromatic hydrocarbon based on free radical chain reaction mechanism
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.