Experimental and kinetic modeling study of tetralin: A naphtheno-aromatic fuel for gasoline, jet and diesel surrogates
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Accepted manuscript
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2022-10-03
Type
ArticleAuthors
Issayev, Gani
Djebbi, Khalil
Kukkadapu, Goutham

Mehl, Marco

Wagnon, Scott W.

Pitz, William J.
Farooq, Aamir

KAUST Department
Chemical Kinetics & Laser Sensors LaboratoryClean Combustion Research Center
Mechanical Engineering Program
Physical Science and Engineering (PSE) Division
Date
2020-10-03Online Publication Date
2020-10-03Print Publication Date
2020-10Embargo End Date
2022-10-03Submitted Date
2019-11-06Permanent link to this record
http://hdl.handle.net/10754/665588
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Distillate fuels contain significant proportions of naphtheno-aromatic components and tetralin is a suitable surrogate component to represent this molecular moiety. The presence of aromatic and naphthyl rings makes kinetic modeling of tetralin very challenging. Primary radicals formed during the oxidation of tetralin can be aryl, benzylic or paraffinic in nature. Using available information on reaction paths and rate constants of naphthenes and alkyl-aromatics, a kinetic model of tetralin has been developed in the current study with emphasis on low-temperature chemistry and high-pressure conditions. Due to the lack of high-level quantum chemical calculations on reaction pathways of tetralin, analogous rates from ab-initio studies on benzylic and paraffinic radicals have been adopted here. Some modifications to the reaction rate rules are incorporated to account for the unique characteristics of tetralin's molecular structure. Important reaction channels have been identified using reaction path and brute force sensitivity analyses. In order to investigate the model performance at low temperatures, new experiments are carried out in a rapid compression machine on blends of tetralin and 3-methylpentane. Blending of low-reactivity tetralin with a high-reactivity alkane allowed the investigation of tetralin ignition at very low temperatures (665 – 856 K). The kinetic model developed in the current study is found to predict the current experiments and literature data adequately. The new model will aid in high-fidelity surrogate predictions at engine-relevant conditions.Citation
Issayev, G., Djebbi, K., Kukkadapu, G., Mehl, M., Wagnon, S. W., Pitz, W. J., & Farooq, A. (2020). Experimental and kinetic modeling study of tetralin: A naphtheno-aromatic fuel for gasoline, jet and diesel surrogates. Proceedings of the Combustion Institute. doi:10.1016/j.proci.2020.07.059Sponsors
The work of KAUST authors was funded by the Office of Sponsored Research (OSR) at King Abdullah University of Science and Technology (KAUST). The work at LLNL is supported by the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Office (program manager, Mike Weismiller) and performed under the auspices of the U.S. Department of Energy by LLNL under Contract DE-AC52-07NA27344.Publisher
Elsevier BVAdditional Links
https://linkinghub.elsevier.com/retrieve/pii/S1540748920304910ae974a485f413a2113503eed53cd6c53
10.1016/j.proci.2020.07.059