Skip to main content
SpringerLink
Log in

Chemical kinetic modeling for the effects of methyl ester moiety in biodiesel on PAHs and NO x formation

  • Published:
Transactions of Tianjin University Aims and scope Submit manuscript

Abstract

In order to investigate the effects of methyl ester moiety on polycyclic aromatic hydrocarbons (PAHs) and NO x formation in biodiesel combustion, the combined models were developed based on detailed methyl butanoate (MB) oxidation model and n-butane model. Also, PAHs detailed reaction mechanism and NO x formation mechanism were added to the detailed models to form the combined models. The combined models were used to compare the combustion of n-butane and MB in a shock tube simulation to understand the effects of methyl ester moiety. The results indicated that compared with n-butane, the methyl ester moiety in MB leads to different reaction pathways, more CO and CO2 formation and less formation of PAHs precursors such as ethylene and acetylene. In addition, a better chemical insight into the effects of methyl ester moiety on NO x formation was given, which will help to understand the combustion process of biodiesel.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. Im S Y, Song Y S, Ryu J I. Experimental study of the physical and chemical characteristics of biodiesel blended fuel using ultrasonic energy irradiation[J]. Int J Auto Tech, 2008, 9(3): 249–256.

    Article  Google Scholar 

  2. Zhang X, Gao G, Li L et al. Characteristics of combustion and emissions in a DI engine fueled with biodiesel blends from soybean oil [C]. In: SAE Paper. 2008, 2008-01-1832.

    Google Scholar 

  3. Lee C S, Park S W, Kwon S I. An experimental study on the atomization and combustion characteristics of biodiesel-blended fuels[J]. Energy Fuel, 2005, 19(5): 2201–2209.

    Article  Google Scholar 

  4. Szybist J P, Song J, Alam M et al. Biodiesel combustion, emissions and emission control[J]. Fuel Process Technology, 2007, 88(7): 679–691.

    Article  Google Scholar 

  5. Fisher E M, Pitz W J, Curran H J et al. Detailed chemical kinetic mechanisms for combustion of oxygenated fuels[ J]. Symp Int Combust, 2000, 28(2): 1579–1586.

    Google Scholar 

  6. Curran H J, Gaffuri P, Pitz W J et al. A comprehensive modeling study of n-heptane oxidation[J]. Combustion and Flame, 1998, 114(1/2): 149–177.

    Article  Google Scholar 

  7. Metcalfe W K, Dooley S, Curran H J et al. Experimental and modeling study of C5H10O2 ethyl and methyl esters[J]. J Phys Chem A, 2007, 111(19): 4001–4014.

    Article  Google Scholar 

  8. Dooley S, Curran H J, Simmie J M. Autoignition measurements and a validated kinetic model for the biodiesel surrogate, methyl butanoate[J]. Combustion and Flame, 2008, 153(1/2): 2–32.

    Article  Google Scholar 

  9. Lin Kuang C, Lai Jason Y W, Violi Angela. The role of the methyl ester moiety in biodiesel combustion: A kinetic modeling comparison of methyl butanoate and n-butane [J]. Fuel, 2012, 92(1): 16–26.

    Article  Google Scholar 

  10. Sarathy S M, Gaeil S, Syed S A et al. A comparison of saturated and unsaturated C4 fatty acid methyl esters in an opposed flow diffusion flame and a jet stirred reactor[J]. Proceedings of the Combustion Institute, 2007, 31(1): 1015–1022.

    Article  Google Scholar 

  11. Gail S, Sarathy S M, Thomson M J et al. Experimental and chemical kinetic modeling study of small methyl esters oxidation: Methyl (e)-2-butenoate and methyl butanoate[ J]. Combustion and Flame, 2008, 155(4): 635–650.

    Article  Google Scholar 

  12. Westbrook C K, Pitz W J, Curran H J. Chemical kinetic modeling study of the effects of oxygenated hydrocarbons on soot emissions from diesel engines[J]. J Phys Chem A, 2006, 110(21): 6912–6934.

    Article  Google Scholar 

  13. Appel J, Bockhorn H, Frenklach M. Kinetic modeling of soot formation with detailed chemistry and physics: Laminar premixed flames of C2 hydrocarbons[J]. Combustion and Flame, 2000, 121(1/2): 122–136.

    Article  Google Scholar 

  14. Amneus P, Mauss F, Kraft M et al. NOx and N2O formation in HCCI engines[C]. In: SAE Paper. 2005, 2005-01-0126.

    Google Scholar 

  15. Vaughn T, Hammill M, Harris M et al. Ignition delay of bio-ester fuel droplets[C]. In: SAE Paper. 2006, 2006-01-3302.

    Google Scholar 

  16. Hadjali K, Crochet M, Vanhove G et al. A study of the low temperature autoignition of methyl esters[J]. Proceedings of the Combustion Institute, 2009, 32(1): 239–246.

    Article  Google Scholar 

  17. Herbinet O, Pitz W J, Westbrook C K. Detailed chemical kinetic oxidation mechanism for a biodiesel surrogate[J]. Combustion and Flame, 2008, 154(3): 507–528.

    Article  Google Scholar 

  18. Westbrook C K, Dryer F L. Simplified reaction mechanisms for the oxidation of hydrocarbon fuels in flames[J]. Combust Sci Tech, 1981, 27(1/2): 31–43.

    Article  Google Scholar 

  19. Clifford L J, Milne A M, Murray B A. Numerical modeling of chemistry and gas dynamics during shock-induced ethylene combustion[J]. Combustion and Flame, 1996, 104(3): 311–327.

    Article  Google Scholar 

  20. Donato N S, Petersen E L. Simplified correlation models for CO/H2 chemical reaction times[J]. Int J Hydrogen Energy, 2008, 33(24): 7565–7579.

    Article  Google Scholar 

  21. Kee R J, Rupley F M, Miller J A et al. CHEMKIN Release 4. 1[M]. Reaction Design, San Diego, 2006.

    Google Scholar 

  22. Horning D C, Davidson D F, Hanson R K. Study of the high-temperature autoignition of n-alkane/O/Ar mixtures[ J]. Journal of Propulsion and Power, 2002, 18(2): 363–371.

    Article  Google Scholar 

  23. Lapuerta M, Armas O, Rodriguez-Fernandez J. Effect of biodiesel fuels on diesel engine emissions[J]. Progress in Energy and Combustion Science, 2008, 34(2): 198–223.

    Article  Google Scholar 

  24. Mueller C J, Boehman A L, Martin G C. An experimental investigation of the origin of increased NOx emissions when fueling a heavy-duty compression-ignition engine with soy biodiesel[C]. In: SAE Paper. 2009, 2009-01-1792.

    Google Scholar 

  25. Hess M, Haas M, Foglia T et al. Effect of antioxidant addition on NOx emissions from biodiesel[J]. Energy & Fuels, 2005, 19(4): 1749–1754.

    Article  Google Scholar 

  26. Fenimore C P. Formation of nitric oxide in premixed hydrocarbon flames[J]. Proceedings of the Combustion Institute, 1971, 13: 373–380.

    Google Scholar 

  27. Liberman M A. Introduction to Physics and Chemistry of Combustion: Explosion, Flame, Detonation[M]. Springer, Berlin, 2008.

    Google Scholar 

  28. Szybist J P, Boehman A L, Taylor J D et al. Evaluation of formulation strategies to eliminate the biodiesel NOx effect[ J]. Fuel Process Technology, 2005, 86(10): 1109–1126.

    Article  Google Scholar 

  29. Guo H, Smallwood G J, Gülder Ö L. The effect of reformate gas enrichment on extinction limits and NOx formation in counterflow CH4/air premixed flames[J]. Proceedings of the Combustion Institute, 2007, 31: 1197–1204.

    Article  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. State Key Laboratory of Engines, Tianjin University, Tianjin, 300072, China

    Gequn Shu  (舒歌群), Biao Xu  (徐 彪), Wei Zhang  (张 韦), Wei Zhao  (赵 伟), Haiqiao Wei  (卫海桥) & Tianyu Zhu  (朱天宇)

  2. School of Civil Engineering, Kunming University of Science and Technology, Kunming, 650093, China

    Wei Zhang  (张 韦)

Authors
  1. Gequn Shu  (舒歌群)
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Biao Xu  (徐 彪)
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Wei Zhang  (张 韦)
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Wei Zhao  (赵 伟)
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. Haiqiao Wei  (卫海桥)
    View author publications

    You can also search for this author in PubMed Google Scholar

  6. Tianyu Zhu  (朱天宇)
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Gequn Shu  (舒歌群).

Additional information

Supported by National Natural Science Foundation of China (No. 50776077).

Shu Gequn, born in 1964, male, Dr, Prof.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Shu, G., Xu, B., Zhang, W. et al. Chemical kinetic modeling for the effects of methyl ester moiety in biodiesel on PAHs and NO x formation. Trans. Tianjin Univ. 19, 168–173 (2013). https://doi.org/10.1007/s12209-013-1936-5

Download citation

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s12209-013-1936-5

Keywords

Search

Navigation