Development and validation of an n-dodecane skeletal mechanism for spray combustion applications

Zhaoyu Luo, Sibendu K. Som, Mani Sarathy, Max Plomer, William J. Pitz, Douglas E. Longman, Tianfeng Lu

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141 Scopus citations


n-Dodecane is a promising surrogate fuel for diesel engine study because its physicochemical properties are similar to those of the practical diesel fuels. In the present study, a skeletal mechanism for n-dodecane with 105 species and 420 reactions was developed for spray combustion simulations. The reduction starts from the most recent detailed mechanism for n-alkanes consisting of 2755 species and 11,173 reactions developed by the Lawrence Livermore National Laboratory. An algorithm combining direct relation graph with expert knowledge (DRGX) and sensitivity analysis was employed for the present skeletal reduction. The skeletal mechanism was first extensively validated in 0-D and 1-D combustion systems, including auto-ignition, jet stirred reactor (JSR), laminar premixed flame and counter flow diffusion flame. Then it was coupled with well-established spray models and further validated in 3-D turbulent spray combustion simulations under engine-like conditions. These simulations were compared with the recent experiments with n-dodecane as a surrogate for diesel fuels. It can be seen that combustion characteristics such as ignition delay and flame lift-off length were well captured by the skeletal mechanism, particularly under conditions with high ambient temperatures. Simulations also captured the transient flame development phenomenon fairly well. The results further show that ignition delay may not be the only factor controlling the stabilisation of the present flames since a good match in ignition delay does not necessarily result in improved flame lift-off length prediction. The work of Zhaoyu Luo, Sibendu Som, Max Plomer, William J. Pitz, Douglas E. Longman and Tianfeng Lu was authored as part of their official duties as Employees of the United States Government and is therefore a work of the United States Government. In accordance with 17 USC. 105, no copyright protection is available for such works under US Law. S. Mani Sarathy hereby waives his right to assert copyright, but not his right to be named as co-author in the article.
Original languageEnglish (US)
Pages (from-to)187-203
Number of pages17
JournalCombustion Theory and Modelling
Issue number2
StatePublished - Mar 4 2014

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The work at University of Connecticut was supported by the National Science Foundation [grant number 0904771] and by the Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, Office of Science, US Department of Energy [grant number DE-FG02-12ER16345].

ASJC Scopus subject areas

  • Energy Engineering and Power Technology
  • General Physics and Astronomy
  • Modeling and Simulation
  • General Chemical Engineering
  • General Chemistry
  • Fuel Technology


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