物理化学学报 >> 2011, Vol. 27 >> Issue (05): 1061-1067.doi: 10.3866/PKU.WHXB20110437

热力学，动力学和结构化学 上一篇    下一篇

正癸烷热裂解实验和动力学模拟

焦毅1, 李军2, 王静波2, 王健礼1, 朱权2, 陈耀强1, 李象远2   

  1. 1. 四川大学化学学院, 成都 610065;
    2. 四川大学化工学院, 成都 610065
  • 收稿日期:2010-12-28 修回日期:2011-03-03 发布日期:2011-04-28
  • 通讯作者: 陈耀强, 李象远 E-mail:chenyaoqiang@scu.edu.cn; xyli@scu.edu.cn
  • 基金资助:

    国家自然科学基金(91016002)和国家高技术研究发展计划(863)项目(2006AA01A119)资助

Experiment and Kinetics Simulation on the Pyrolysis of n-Decane

JIAO Yi1, LI Jun2, WANG Jing-Bo2, WANG Jian-Li1, ZHU Quan2, CHEN Yao-Qiang1, LI Xiang-Yuan2   

  1. 1. College of Chemistry, Sichuan University, Chengdu 610065, P. R. China;
    2. College of Chemical Engineering, Sichuan University, Chengdu 610065, P. R. China
  • Received:2010-12-28 Revised:2011-03-03 Published:2011-04-28
  • Contact: CHEN Yao-Qiang, LI Xiang-Yuan E-mail:chenyaoqiang@scu.edu.cn; xyli@scu.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (91016002) and National High-Tech Research and Development Program of China (863) (2006AA01A119).

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摘要：

采用自制常压裂解装置, 研究了正癸烷在温度范围为973-1123 K, 停留时间为0.5-2 s时, 热裂解主要气相产物氢气、甲烷和乙烯的分布情况. 根据自主开发的机理生成软件ReaxGen, 构建了正癸烷热裂解的详细机理, 该机理包含1072步反应和281个物种. 进一步进行动力学模拟, 并用实验结果进行了初步验证. 结果表明, 在反应的温度区间内, 短的停留时间有利于乙烯和氢气的生成. 通过敏感度分析, 确定了常压下973 K, 停留时间为1 s时影响氢气、甲烷和乙烯产量的主要反应步骤是烷基的重排和β裂解反应.

关键词: 热裂解, 动力学模型, 相对敏感度, 正癸烷, ReaxGen

Abstract:

In this work, atmospheric cracking equipment was used to study the distribution of the main gas products of n-decane pyrolysis including hydrogen, methane, and ethylene between 973-1123 K and at different residence time of 0.5-2 s. The detailed mechanism for n-decane pyrolysis, which was composed of 1072 steps and 281 species, was automatically generated by the ReaxGen program that was developed in our laboratory. We thus carried out kinetic modeling and the results were compared with experimental observations. Using sensitivity analysis we identified the main reaction steps, the alkyl rearrangement and the β-cleavage reactions, which mostly influence the distributions of hydrogen, methane, and ethylene at atmospheric pressure and 973 K with a residence time of 1 s.

Key words: Pyrolysis, Kinetics model, Relative sensitivity, n-Decane, ReaxGen