High time-resolution and data-driven kinetic modeling of cumene autoxidation based on a microreactor system

IF 3.5 3区工程技术 Q2 ENGINEERING, CHEMICAL

AIChE Journal Pub Date : 2025-05-26 DOI:10.1002/aic.18873

Yu Chang, Yuyang Xing, Qichen Shang, Jian Deng, Guangsheng Luo

引用次数: 0

Abstract

The cumene autoxidation process holds great significance in the chemical industry. However, existing kinetic models are marred by limitations such as prolonged reaction and sampling intervals, along with the failure to account for the impact of phenol, a key substance. In this work, in the microreactor system, we successfully realized high time resolution data acquisition (5–10 min) and used it to study the effects of various factors, especially phenol, on the oxidation reaction, pointing out the obvious inhibitory effect of phenol. Further, based on the data-driven modeling, we achieved a good prediction of the kinetics (R² > 0.9) and included phenol in the model. Finally, based on the model, we can successfully optimize and design the reaction.

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基于微反应器系统的高时间分辨率和数据驱动的异丙烯自氧化动力学建模

异丙烯自氧化工艺在化学工业中具有重要意义。然而，现有的动力学模型受到一些限制的影响，比如反应时间过长、采样间隔过长，以及没有考虑到关键物质苯酚的影响。在本工作中，我们在微反应器系统中成功实现了高时间分辨率的数据采集（5-10 min），并利用它研究了各种因素，特别是苯酚对氧化反应的影响，指出苯酚具有明显的抑制作用。此外，基于数据驱动的建模，我们获得了很好的动力学预测（R2 > 0.9），并将苯酚纳入模型。最后，在此模型的基础上，成功地对反应进行了优化设计。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

AIChE Journal 工程技术-工程：化工

CiteScore

7.10

自引率

10.80%

发文量

411

审稿时长

3.6 months

期刊介绍： The AIChE Journal is the premier research monthly in chemical engineering and related fields. This peer-reviewed and broad-based journal reports on the most important and latest technological advances in core areas of chemical engineering as well as in other relevant engineering disciplines. To keep abreast with the progressive outlook of the profession, the Journal has been expanding the scope of its editorial contents to include such fast developing areas as biotechnology, electrochemical engineering, and environmental engineering. The AIChE Journal is indeed the global communications vehicle for the world-renowned researchers to exchange top-notch research findings with one another. Subscribing to the AIChE Journal is like having immediate access to nine topical journals in the field. Articles are categorized according to the following topical areas: Biomolecular Engineering, Bioengineering, Biochemicals, Biofuels, and Food Inorganic Materials: Synthesis and Processing Particle Technology and Fluidization Process Systems Engineering Reaction Engineering, Kinetics and Catalysis Separations: Materials, Devices and Processes Soft Materials: Synthesis, Processing and Products Thermodynamics and Molecular-Scale Phenomena Transport Phenomena and Fluid Mechanics.