Acta Phys. -Chim. Sin. ›› 2014, Vol. 30 ›› Issue (6): 1017-1026.doi: 10.3866/PKU.WHXB201401251

• THERMODYNAMICS, KINETICS, AND STRUCTURAL CHEMISTRY • Previous Articles     Next Articles

A Reaction Mechanismof Polycyclic Aromatic Hydrocarbons for Gasoline Surrogate Fuels TRF

LI Yan-Rong1, PEI Yi-Qiang1, QIN Jing1,2, ZHANG Miao1   

  1. 1 State Key Laboratory of Engines, Tianjin University, Tianjin 300072, P. R. China;
    2 Internal Combustion Engine Research Institute, Tianjin University, Tianjin 300072, P. R. China
  • Received:2014-01-16 Revised:2014-04-01 Published:2014-05-26
  • Contact: PEI Yi-Qiang E-mail:peiyq@tju.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (50976076, 50806051).

Abstract:

A detailed reaction mechanism consisting of 287 species and 1569 reactions for gasoline surrogate fuels TRF (toluene reference fuels) with particular emphasis on the development of an accurate model for the formation of large polycyclic aromatic hydrocarbons (PAHs) has been researched and developed in this study. Four different types of reaction pathway for the growth of the PAHs were added to the new mechanism with the largest chemical species of this mechanism being pyrene (C20H12). Species, such as acetylene (C2H2), propargyl (C3H3), vinylacetylene (C4H4), and hydrocarbons with odd number of carbon atoms, such as cyclopentadienyl (C5H5) and indenyl (C9H7), played an important role in the formation and growth of PAH molecules, based on the analysis of PAH rate of production. This mechanism could be used to predict the ignition delay timing, mole fractions of several small important species, such as the PAH precursors C2H2 and C3H4, and mole fractions of the PAHs in the flames of the primary reference fuels (PRF) and TRF. Comparisons between the calculated and experimental results indicated the good predictability of this mechanism over a wide range of temperatures, pressures, and equivalence ratios. Results showthat this TRF mechanismcan be used to reliably predict the soot precursor PAHs.

Key words: Gasoline surrogate fuels, Toluene, Primary reference fuel, Soot precursor, Polycyclic aromatic hydrocarbons, Chemical kinetic mechanism

MSC2000: 

  • O643