Acta Phys. -Chim. Sin. ›› 2014, Vol. 30 ›› Issue (2): 217-226.doi: 10.3866/PKU.WHXB201312102


Chemical Kinetic Model Development of Biodiesel Surrogate Fuel and Reaction Path Analysis

PEI Yi-Qiang1, ZHENG Zhao-Lei2, ZHANG Bo2   

  1. 1 State Key Laboratory of Engines, Tianjin University, Tianjin 300072, P. R. China;
    2 Key Laboratory of Low-Grade Energy Utilization Technologies and Systems of Ministry of Education, Chongqing University, Chongqing 400044, P. R. China
  • Received:2013-09-18 Revised:2013-12-10 Published:2014-01-23
  • Contact: ZHENG Zhao-Lei
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (51006128).


In the present study, methyl decanoate (C11H22O2) and n-heptane (nC7H16) were selected as a surrogate of biodiesel fuel. The molar ratio of the two constituents was determined to be 1:1, based on a comparison of the relative molecular weights, low heat values, and oxygen contents of the surrogate fuel and real biodiesel fuel. Furthermore, a chemical kinetic model including 691 species and 3226 elementary reactions of this biodiesel surrogate fuel was developed. The ignition delay times from experiments and calculations, under shock tube conditions, were compared; the computational results agree well with the experimental results. Comparisons of the in-cylinder pressure and main emissions under the engine conditions showed that the in-cylinder pressure calculated using this model agrees very well with the experimental result, and the trends in variations in the amounts of CO, unburned hydrocarbons, and NOx emissions calculated using this model are also close to the experimental results. In addition, the lowtemperature reaction kinetics was analyzed in this study. The results show that the main products of methyl decanoate H- abstraction are MD2J and MDMJ. Besides the oxygen addition reaction, the main consumption paths of MD2J include reaction with C7H15O2-3 (the product of the first oxygen addition of C7H15-1), decomposition to MP2D, and H-abstraction by O2 forming MD2D. The main consumption paths of MDMJ are conversion to its isomers, MD2J and MD3J.

Key words: Biodiesel, Surrogate fuel, Kinetics, Ignition delay, Lowtemperature reaction


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