<br>2,6-二甲基萘液相氧化生成 2,6-萘二甲酸的动力学模型,Industrial & Engineering Chemistry Research

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2,6-二甲基萘液相氧化生成 2,6-萘二甲酸的动力学模型
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2024-06-04 , DOI: 10.1021/acs.iecr.4c01420
Lejian Chen ₁ , Shuangfu Wang ₁ , Yudong Li ₁ , Weizhen Sun ₁ , Ling Zhao ₁

Affiliation

2,6-萘二甲酸（2,6-NDA）是高性能聚酯材料的重要单体。本工作以Co/Mn/Br为催化剂，乙酸/水为溶剂，空气为氧化剂，通过2,6-二甲基萘(2,6-DMN)的液相氧化制备2,6-NDA。研究了催化剂、温度和水含量对氧化动力学的影响。基于自由基链式反应机理，建立了简化的动力学模型，其中涉及2,6-DMN、2,6-NDA和其他重要中间体。模型拟合结果表明，在不同催化剂、温度和溶剂组成条件下，动力学模型与实验数据吻合良好。研究发现，由于在这些步骤中不存在催化剂和水，因此与链增长和终止相关的速率常数 k ₂ 至 k ₉ 与催化剂和溶剂组成无关。由于过氧自由基和α-碳原子之间的反应活化能非常低，这些反应步骤在一定范围内对温度不敏感。希望本工作中获得的模型拟合结果能够为 2,6-DMN 液相氧化的工业反应器设计和工艺优化提供有价值的见解。

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Kinetic Modeling of Liquid Phase Oxidation of 2,6-Dimethylnaphthalene to 2,6-Naphthalenedicarboxylic Acid

2,6-Naphthalenedicarboxylic acid (2,6-NDA) is an important monomer for high-performance polyester materials. In this work, 2,6-NDA was prepared through liquid phase oxidation of 2,6-dimethylnaphthalene (2,6-DMN) using Co/Mn/Br as catalysts, acetic acid/water as solvents, and air as oxidant. The effects of catalysts, temperature, and water content on oxidation kinetics were investigated. Based on the free radical chain reaction mechanism, a simplified kinetic model was developed, which involves 2,6-DMN, 2,6-NDA, and other important intermediates. Model fitting results show that the kinetic model fits experimental data well under the conditions of various catalysts, temperatures, and solvent compositions. It was found that rate constants k₂ through k₉ regarding to chain propagation and termination are independent of catalyst and solvent compositions due to the absence of catalyst and water in these steps. These reaction steps show to be insensitive to temperatures within a certain range due to a very low reaction activation energy of the reactions between peroxy-radicals and α-carbon atoms. Hopefully, the model fitting results obtained in this work can provide valuable insights into the industrial reactor design and process optimization of the liquid phase oxidation of 2,6-DMN.

更新日期：2024-06-04

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