Acta Phys. -Chim. Sin. ›› 2016, Vol. 32 ›› Issue (3): 595-604.doi: 10.3866/PKU.WHXB201512211

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Skeletal Mechanism Generation for Methyl Butanoate Combustion via Directed Relation Graph Based Methods

Quan-De WANG*()   

  • Received:2015-10-15 Published:2016-03-04
  • Contact: Quan-De WANG
  • Supported by:
    the Fundamental Research Funds for the Central Universities of China(2013QNA08);National Natural Science Foundation of China(21403296)


Directed relation graph (DRG) based skeletal reduction methods have become the mainstream approach for skeletal mechanism generation because of their simple concept and low computational cost. Within the DRG framework, the definitions of the interaction coefficients and the connection weights in different DRG methods control the resulting skeletal mechanisms. In this work, based on DRG methods, four contemporary definitions of the interaction coefficients in conjunction with both standard DRG and error propagation (EP) graph search methods are used to derive skeletal mechanisms for methyl butanoate (MB) combustion. Detailed comparisons of contemporary DRG based methods are performed by systematic error analysis. To further evaluate the performance of the different DRG-based methods, reaction paths are investigated via element flux analysis to check the chemical kinetics of the resulting skeletal mechanisms. Furthermore, a 96-species skeletal mechanism for MB combustion is proposed. Reaction path analysis highlights the importance of propene chemistry during MB oxidation. This work reveals the applicability of reaction path analysis in skeletal reduction using different DRG-based methods, and also provides critical information for further development of skeletal reduction methods.

Key words: Combustionmechanism, Directed relation graphmethod, Skeletal reduction, Methyl butanoate


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