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MechGen: a program for automatic mechanism generation of the large hydrocarbons
Li Jun 1,Li Xiangyuan 1 * #,Li Zerong 2
1.College of Chemical Engineering，Sichuan University
2.College of Chemistry，Sichuan University
*Correspondence author
#Submitted by
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Funding: 教育部博士点基金（No.20050610039）
Opened online:10 February 2009
Accepted by: none
Citation: Li Jun ,Li Xiangyuan ,Li Zerong .MechGen: a program for automatic mechanism generation of the large hydrocarbons[OL]. [10 February 2009] http://en.paper.edu.cn/en_releasepaper/content/28700
 
 
A new reaction mechanism generator MechGen is used to automatically produce elementary reactions of large hydrocarbons. The code is based on canonical treelike description of molecules and free radicals. Each species is canonically represented through the SMILES-like approach. The mechanism is generated using a set of reaction patterns. These patterns are the internal representations for a given class of reaction thus allow us to eliminate unimportant product species a priori. Kinetic parameters are sorted by reaction pattern, i.e. same pattern same kinetic parameters. Theoretical background and test cases on combustion of hydrocarbons are presented.
Keywords:Reaction mechanisms;Kinetics;SMILES;Combustion;MECHGEN
 
 
 

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