Reaction network model reduction based on PCA

ZHANG Lei; CHEN Bingzhen; QIU Tong

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Reaction network model reduction based on PCA

更新时间：2025-12-10

- Reaction network model reduction based on PCA
- CIESC Journal Issue 1, Pages: 137-141(2011)
- 作者机构：
  
  清华大学化学工程系,北京,100084
- 作者简介：
- 基金信息：
- DOI：
  CLC：
- Online First：05 January 2011，
  
  Published：05 January 2011
- 稿件说明：
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ZHANG Lei, CHEN Bingzhen, QIU Tong. Reaction network model reduction based on PCA[J]. CIESC Journal, 2011, (1): 137-141.
DOI：

ZHANG Lei, CHEN Bingzhen, QIU Tong. Reaction network model reduction based on PCA[J]. CIESC Journal, 2011, (1): 137-141. DOI：

摘要

研究了复杂反应网络的模拟及简化方法，文中对于自由基模型的建立、模型中反应速率系数的计算以及模型的求解和简化均做了阐述。对于文献中已有的简化方法进行了拓展与创新，提出了基于主成分分析（PCA）的反应网络简化策略。以丙烷热裂解反应为例，针对自由基模型大规模刚性的微分方程组，利用Gear法进行求解，并利用所提出的策略缩小了模型规模，通过原丙烷裂解模型与简化后模型的计算结果的比较，展示了所提出的策略的有效性。

Abstract

Simulation and model reduction of complex reaction networks was studied with propane pyrolysis as an example.Free radical models were established and the reaction rate constants were calculated.Model simulation and reduction was presented.Principal component analysis (PCA) was used for model reduction.Gear algorithm was used to solve the stiff ODEs.Good results were obtained through comparing the calculations with the reduced model and full model.

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