基于PCA的反应网络简化策略  

Reaction network model reduction based on PCA

作　　者：张磊[1] 陈丙珍[1] 邱彤 

机构地区：[1]清华大学化学工程系,北京100084

出　　处：《化工学报》2011年第1期137-141,共5页CIESC Journal

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。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.

关 键 词：丙烷 裂解 自由基模型 主成分分析 刚性微分方程 

分 类 号：TQ221.221[化学工程—有机化工]