环己烷气相氧化反应的数学模型
Modelling of the gas-phase oxidation of cyclohexane
摘要：
本文介绍了环己烷从低温到中温（650-1050 K）氧化的模拟研究，包括负温度系数（NTC）区。一个详细的动力学机制已开发使用计算机辅助生成。这个综合性的低温反应机理涉及513种物质和2446个反应，包括环己基与氧的两次加成以及随后的反应。已从文献数据中评估了涉及形成双环物种（异构化，形成环醚）的反应的速率常数。该机理能够令人满意地再现在650至900 K的温度范围内的快速压缩机和在750至1050 K的喷射搅拌反应器中获得的实验结果。在低温和中温下进行了流量分析。
英文摘要：
This paper presents a modeling study of the oxidation of cyclohexane from low to intermediate temperature (650-1050 K), including the negative temperature coefficient (NTC) zone. A detailed kinetic mechanism has been developed using computer-aided generation. This comprehensive low-temperature mechanism involves 513 species and 2446 reactions and includes two additions of cyclohexyl radicals to oxygen, as well as subsequent reactions. The rate constants of the reactions involving the formation of bicyclic species (isomerizations, formation of cyclic ethers) have been evaluated from literature data. This mechanism is able to satisfactorily reproduce experimental results obtained in a rapid-compression machine for temperatures ranging from 650 to 900 K and in a jet-stirred reactor from 750 to 1050 K. Flow-rate analyses have been performed at low and intermediate temperatures.
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