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Comparative Study on the Formation and Oxidation of Polycyclic Aromatic Hydrocarbons in the Combustion of Four Butanol Isomers

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Abstract

The formation and oxidation of polycyclic aromatic hydrocarbons (PAHs) precursors during the combustion of n-, sec-, iso- and tert-butanol are computationally investigated at an equivalence ratio of 1.5, an initial pressure of 1.0 atm and a temperature range from 800 to 2000 K in a perfectly stirred reactor. The results indicate that branched chain structure led to an increase in the mole fraction of PAHs. Tert-butanol has the greatest ability in forming PAHs, it can be attributed to the advantage in the β-C–H bonds number. The rate of production analysis reveals that for the butanol isomers with the hydroxyl (OH) group attached to a terminal carbon (n- and iso-butanol), the role of OH radical in the oxidation process of PAHs is enhanced. Compared to the other three butanol isomers, a significant increase in the contribution ratios of C5 and C9 pathways to the formation of PAHs for tert-butanol is observed.

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Funding

This research was supported by the National Natural Science Foundation of China (51506011, 51776089), the Jiangsu Province Project of “Six Talent Summit” (JXQC-001), the Natural Science Foundation of Jiangsu Province of China (BK20160406), the Natural Science Research Project of Jiangsu Higher Education Institutions (18KJB470001), the Postdoctoral Research Funding Project of Jiangsu Province (2018K104C), and the Jiangsu Government Scholarship for Overseas Studies (JS-2016-169).

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Authors and Affiliations

  1. School of Automotive Engineering, Changshu Institute of Technology, 215500, Changshu, Jiangsu, P. R. China

    M. Li, G. Xu & Y. Zhao

  2. School of Computer Science and Technology, Soochow University, 215006, Suzhou, Jiangsu, P. R. China

    Y. Zhao

  3. School of Automotive and Traffic Engineering, Jiangsu University, 212013, Zhenjiang, Jiangsu, P. R. China

    Z. Wang & S. Liu

Authors
  1. M. Li
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  5. S. Liu
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Correspondence to G. Xu.

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Abbreviations: PAHs, polycyclic aromatic hydrocarbons; s-butanol, sec-butanol; i-butanol, iso-butanol; t-butanol, tert-butanol; BP mechanism, butanol–PAHs mechanism; PSR, a perfectly stirred reactor; JSR, a jet stirred reactor; ROP, rate of production; φ, an equivalence ratio.

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Li, M., Xu, G., Zhao, Y. et al. Comparative Study on the Formation and Oxidation of Polycyclic Aromatic Hydrocarbons in the Combustion of Four Butanol Isomers. Kinet Catal 61, 93–105 (2020). https://doi.org/10.1134/S0023158420010048

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