CJCU

Chem. J. Chinese Universities ›› 2010, Vol. 31 ›› Issue (2): 312.

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Constructions of Skeletal and Global Reduced Mechanisms for n-Heptane Complex Chemistry

JIANG Yong*, QIU Rong   

  1. State Key Laboratory of Fire Science, University of Science and Technology of China, Hefei 230026, China
  • Received:2009-07-26 Online:2010-02-10 Published:2010-02-10
  • Contact: JIANG Yong. E-mail: yjjiang@ustc.edu.cn
  • Supported by:

    国家自然科学基金(批准号: 50676091, 50876097, 50536030)和教育部新世纪优秀人才支持计划(批准号: NCET-06-0546)资助.

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Abstract:

The method of error-propagation-based directed relation graph(DRGEP) was conducted to the reduction of detailed reaction mechanism to the level of skeletal mechanism of n-heptane with specified accuracy. A geometric error propagation strategy applied to this graph accurately identifies the dependencies of specified targets and creates a set of increasingly simplified kinetic schemes containing only the chemical paths deemed the most important for the targets. Two skeletal mechanisms consisting of respectively 69 species involved 690 reactions and 52 species involved 398 reactions with identified threshold value being 0.001 and 0.01 for n-heptane oxidation, was found to mimic the performance of the detailed mechanism with high fidelity. It was found that the algorithm developed for the construction of reduced mechanisms is formally valid when the accompanying relations among the elementary reaction rates are associated with steady state assumptions. An extension of the algorithm was used which can accommodate more general relations. Based on this algorithm, the 30- and 20-species global reduced mechanisms developed was further reduced by CSP to identify the QSS species. High fidelity in simulation was again demonstrated.

Key words: Complex chemistry; Skeletal reduction; Global reduced mechanism

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