Automatic reaction network generation using RMG for steam cracking of n‐hexane
Automatic reaction network generation using RMG for steam cracking of n‐hexane
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DOI：
10.1002/aic.10655
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发表时间：
2006-02
期刊：
影响因子：
3.7
通讯作者：
K. V. Geem;M. Reyniers;G. Marin;Jing Song;W. Green;David M. Matheu
中科院分区：
文献类型：
--
作者：
K. V. Geem;M. Reyniers;G. Marin;Jing Song;W. Green;David M. Matheu
利用新型反应机理发生器RMG自动建立了正己烷蒸汽裂解的压力相关动力学模型。模拟数据与中试数据的比较表明，RMG能够生成详细的反应网络，准确预测主要产品的转化率和产率，尽管没有一个动力学参数与实验相符。RMG生成基于最小假设的反应网络，从而可以测试常用的假设，例如-假设和-自由基的准稳态近似（QSSA），传统上用于蒸汽裂解，1,2以及热解。3正己烷的rmg反应网络证实，在实验条件下（COT: 953 K - 1090 K; COP: 0.20 MPa -0.24 MPa；转化率80%），重自由基的双分子反应不重要，并且-自由基组的QSSA导致的误差可以忽略不计。RMG还提供了估计由于忽略大多数反应的压力依赖性而引入的误差的可能性。在研究的案例中，这种经常被提出（但很少被检验）的近似似乎是合理的。©2005美国化学工程师学会化学工程学报，52:718 - 730,2006
A new reaction mechanism generator RMG is used to automatically construct a pressure dependent kinetic model for the steam cracking of n-hexane. Comparison between simulated and pilot plant data shows that RMG is able to generate detailed reaction networks that accurately predict the conversion and the yields of the major products although none of the kinetic parameters are fit to the experiments. RMG generates reaction networks based on minimal assumptions, making it possible to test commonly used assumptions such as the -hypothesis and the quasi steady-state approximation (QSSA) for -radicals, traditionally used in steam cracking, 1,2 as well as in pyrolysis. 3 The RMG-reaction network for n-hexane confirms that no bimolecular reactions of heavy radical species are important at the examined conditions (COT: 953 K 1090 K; COP: 0.20 MPa -0.24 MPa; 80% conversion), and that the QSSA for the group of -radicals leads to negligible errors. RMG also offers the possibility to estimate the error introduced by neglecting the pressure dependence of most of the reactions. In the case studied, this frequently made (but seldom tested) approximation appears to be justified. © 2005 American Institute of Chemical Engineers AIChE J, 52: 718 –730, 2006