Experimental and kinetic modeling study of tetralin: A naphtheno-aromatic fuel for gasoline, jet and diesel surrogates
Wagnon, Scott W.
Pitz, William J.
KAUST DepartmentChemical Kinetics & Laser Sensors Laboratory
Clean Combustion Research Center
Mechanical Engineering Program
Physical Science and Engineering (PSE) Division
Online Publication Date2020-10-03
Print Publication Date2020-10
Embargo End Date2022-10-03
Permanent link to this recordhttp://hdl.handle.net/10754/665588
MetadataShow full item record
AbstractDistillate 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.
CitationIssayev, 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.2020.07.059
SponsorsThe 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.