Modeling method for alkylarene liquid phase oxidation dynamics mechanism model

A liquid-phase oxidation and mechanism model technology, applied in chemical instruments and methods, organic chemistry, preparation of organic compounds, etc., can solve the problems of inability to establish, the complexity of catalysts affecting the reaction and inability to detect free radicals and molecular products, etc. The effect of reducing estimation difficulty, simplifying chemical reaction models, and good practicality

Inactive Publication Date: 2008-09-10
EAST CHINA UNIV OF SCI & TECH
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Problems solved by technology

[0008] In order to solve the liquid-phase oxidation reaction of alkyl aromatic hydrocarbons, because of the complexity of the influence of the catalyst on the reaction and the inability to detect a large number of free radicals and molecular products produced during the reaction, it is impossible to establish a simple liquid-phase oxidation reaction of alkyl aromatic hydrocarbons suitable for industrial applications The problem of kinetic mechanism model, the present invention provides a kind of modeling method of alkyl aromatic hydrocarb

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  • Modeling method for alkylarene liquid phase oxidation dynamics mechanism model
  • Modeling method for alkylarene liquid phase oxidation dynamics mechanism model
  • Modeling method for alkylarene liquid phase oxidation dynamics mechanism model

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[0027] The present invention will be further described below in conjunction with the accompanying drawings and embodiments.

[0028] The following example takes the reaction process of PX liquid-phase oxidation to TPA catalyzed by the catalyst Co / Mn / Br as an example to illustrate the modeling method of the liquid-phase oxidation kinetic model of alkyl aromatic hydrocarbons.

[0029] 1. Analyze the PX liquid-phase oxidation process and extract the chemical reaction components involved.

[0030] Please refer to figure 1 , that is, the process path of PX liquid phase oxidation. First, the methyl group on the benzene ring of the reactant xylene generates an aldehyde, and the aldehyde group subsequently generates a carboxylic acid, and the oxidation of the second methyl group occurs after the first methyl group is oxidized to a carboxyl group, so the reaction process The intermediate products generated in the process include p-tolualdehyde (TALD, Tolualdehyde), p-toluic acid (p-T...

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Abstract

The invention relates to a modeling method for a dynamic mechanism model of alkyl aromatics liquid-phase oxidation. The invention is based on a free radical chain type reaction mechanism, simplifies the reaction path of alkyl aromatics liquid-phase oxidation, builds the dynamic mechanism model of alkyl aromatics liquid-phase oxidation, utilizes an internal mapping Newton method and iterates the adoption of conjugate gradient method for pretreatment every time to estimate parameters with which the dynamic model is involved, so as to realize the correct fitting and prediction of the model for actual data. The modeling method simplifies a chemical reaction model of alkyl aromatics liquid-phase oxidation, decreases model parameters, reduces the difficulty of estimating parameters, and provides convenience for industrial application. Moreover, the model has higher precision of fitting and predicting experimental data, thereby having good practicality. In addition, the modeling method is applicable to build the dynamic models of alkyl aromatics liquid-phase oxidation in different species, which has extensive applicability.

Description

technical field [0001] The invention relates to a modeling method for a kinetic mechanism model of alkyl aromatic hydrocarbon liquid phase oxidation. Background technique [0002] Kinetic research is the basis for process and engineering technology development. By investigating the influence of temperature, component concentration, catalyst and other conditions on the reaction in the reaction process, understanding its law and mechanism, and establishing a kinetic model of the reaction process, it can be used for the optimization of operating conditions, improvement of production technology, design and scale-up of industrial reactors provide a scientific basis. Therefore, it is of great significance to establish a kinetic model that accurately describes the reaction process. [0003] The liquid-phase oxidation process of alkylaromatics plays an important role in the chemical industry. For example, as the main raw material of the polyester industry - purified terephthalic ...

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Application Information

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IPC IPC(8): C07C63/26C07C51/265G05B17/02
Inventor 孙伟振赵玲潘怡
Owner EAST CHINA UNIV OF SCI & TECH
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