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Simplified Free‐Radical Reaction Kinetics for p‐Xylene Oxidation to Terephthalic Acid
Author(s) -
Sun W.,
Pan Y.,
Zhao L.,
Zhou X.
Publication year - 2008
Publication title -
chemical engineering and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.403
H-Index - 81
eISSN - 1521-4125
pISSN - 0930-7516
DOI - 10.1002/ceat.200800189
Subject(s) - terephthalic acid , radical , chemistry , kinetics , reaction rate constant , kinetic energy , thermodynamics , reactivity (psychology) , p xylene , catalysis , reaction rate , kinetic scheme , computational chemistry , photochemistry , organic chemistry , polyester , medicine , physics , alternative medicine , pathology , quantum mechanics
The kinetic models based on complex free‐radical mechanisms always involve lots of parameters, which result in model overparameterization. In this work, on the basis of free‐radical reaction mechanisms, a simplified kinetics for liquid‐phase catalytic oxidation of p‐xylene (PX) to terephthalic acid (TPA) was developed. By assuming that different peroxy radicals have equivalent reactivity, all the initiation rate constants are identical, and the differences in the rates of termination between various peroxy radicals are neglected, the kinetic model is simplified to include only six parameters that are to be determined by experiment. The kinetic model established in this paper was shown to have satisfactory precision in predicting the concentration profiles. The kinetic model proposed is even simpler than the first ‐ order kinetic model because the rate constants concerning chain propagation and termination are independent of temperature within the range investigated.