Modeling method for alkylarene liquid phase oxidation dynamics mechanism model

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 ...

AI Technical Summary

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 hydrocarbon liquid phase oxidation kinetic mechanism model, based on the mechanism of free radical chain reaction, establishes alkyl aromatic hydrocarbon liquid phase oxidation kinetic model, simplifies The reaction path of the liquid-phase oxidation of alkylaromatic hydrocarbons was determined, and the parameters involved in the kinetic model were estimated by using the internal mapping Newton method and the pre-processed conjugate gradient method for each iteration, so as to realize the correct fitting of the model to the actual data and predict

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