Probing the antagonistic effect of toluene as a component in surrogate fuel models at low temperatures and high pressures. A case study of toluene/dimethyl ether mixtures
Abstract
There is a dearth of experimental data which examine the fundamental low-temperature ignition (T < 900 K) behavior of toluene resulting in a lack of data for the construction, validation, and interpretation of chemical kinetic models for commercial fuels. In order to gain a better understanding of its combustion chemistry, dimethyl ether (DME) has been used as a radical initiator to induce ignition in this highly knock resistant aromatic, and its influence on the combustion of toluene ignition was studied in both shock tube and rapid compression machines as a function of temperature (624–1459 K), pressure (20–40 atm), equivalence ratio (0.5–2.0), and blending ratio (100% toluene, 76% toluene (76T/24D), 58% toluene (58T/42D), 26% toluene (26T/74D) and 100% DME). We use several literature chemical kinetic models to interpret our experimental results. For mixtures containing high concentrations of toluene at low-temperatures none of these are capable of reproducing experiment. This then implies an incomplete understanding of the low-temperature oxidation pathways which control its ignition in our experimental reactors, and by extension, in spark- (SI) and compression-ignition (CI) engines, and an updated detailed chemical kinetic model is presented for engineering applications. Model analyses indicate that although the initial fate of the fuel ismore »
- Authors:
-
- National Univ. of Ireland, Galway (Ireland). Combustion Chemistry Centre; Xi'an Jiaotong Univ. (China). State Key Lab. of Multiphase Flow in Power Engineering
- National Univ. of Ireland, Galway (Ireland). Combustion Chemistry Centre; Shell Global Solutions, London (United Kingdom)
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Shell Global Solutions, London (United Kingdom)
- National Univ. of Ireland, Galway (Ireland). Combustion Chemistry Centre
- Publication Date:
- Research Org.:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V); USDOE
- OSTI Identifier:
- 1375997
- Alternate Identifier(s):
- OSTI ID: 1412971
- Report Number(s):
- LLNL-JRNL-679773
Journal ID: ISSN 1540-7489; PII: S1540748916302528
- Grant/Contract Number:
- AC52-07NA27344
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Proceedings of the Combustion Institute
- Additional Journal Information:
- Journal Volume: 36; Journal Issue: 1; Journal ID: ISSN 1540-7489
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 30 DIRECT ENERGY CONVERSION; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; Shock tube; Rapid compression machine; Ignition delay time; Toluene; Dimethyl ether
Citation Formats
Zhang, Yingjia, Somers, Kieran P., Mehl, Marco, Pitz, William J., Cracknell, Roger F., and Curran, Henry J. Probing the antagonistic effect of toluene as a component in surrogate fuel models at low temperatures and high pressures. A case study of toluene/dimethyl ether mixtures. United States: N. p., 2016.
Web. doi:10.1016/j.proci.2016.06.190.
Zhang, Yingjia, Somers, Kieran P., Mehl, Marco, Pitz, William J., Cracknell, Roger F., & Curran, Henry J. Probing the antagonistic effect of toluene as a component in surrogate fuel models at low temperatures and high pressures. A case study of toluene/dimethyl ether mixtures. United States. https://doi.org/10.1016/j.proci.2016.06.190
Zhang, Yingjia, Somers, Kieran P., Mehl, Marco, Pitz, William J., Cracknell, Roger F., and Curran, Henry J. Tue .
"Probing the antagonistic effect of toluene as a component in surrogate fuel models at low temperatures and high pressures. A case study of toluene/dimethyl ether mixtures". United States. https://doi.org/10.1016/j.proci.2016.06.190. https://www.osti.gov/servlets/purl/1375997.
@article{osti_1375997,
title = {Probing the antagonistic effect of toluene as a component in surrogate fuel models at low temperatures and high pressures. A case study of toluene/dimethyl ether mixtures},
author = {Zhang, Yingjia and Somers, Kieran P. and Mehl, Marco and Pitz, William J. and Cracknell, Roger F. and Curran, Henry J.},
abstractNote = {There is a dearth of experimental data which examine the fundamental low-temperature ignition (T < 900 K) behavior of toluene resulting in a lack of data for the construction, validation, and interpretation of chemical kinetic models for commercial fuels. In order to gain a better understanding of its combustion chemistry, dimethyl ether (DME) has been used as a radical initiator to induce ignition in this highly knock resistant aromatic, and its influence on the combustion of toluene ignition was studied in both shock tube and rapid compression machines as a function of temperature (624–1459 K), pressure (20–40 atm), equivalence ratio (0.5–2.0), and blending ratio (100% toluene, 76% toluene (76T/24D), 58% toluene (58T/42D), 26% toluene (26T/74D) and 100% DME). We use several literature chemical kinetic models to interpret our experimental results. For mixtures containing high concentrations of toluene at low-temperatures none of these are capable of reproducing experiment. This then implies an incomplete understanding of the low-temperature oxidation pathways which control its ignition in our experimental reactors, and by extension, in spark- (SI) and compression-ignition (CI) engines, and an updated detailed chemical kinetic model is presented for engineering applications. Model analyses indicate that although the initial fate of the fuel is dominated by single-step H-atom abstraction reactions from both the benzylic and phenylic sites, the subsequent fate of the allylic and vinylic radicals formed is much more complex. Further experimental and theoretical endeavors are required to gain a holistic qualitative and quantitative chemical kinetics based understanding of the combustion of pure toluene, toluene blends, and commercial fuels containing other aromatic components, at temperatures of relevance to SI and CI engines.},
doi = {10.1016/j.proci.2016.06.190},
journal = {Proceedings of the Combustion Institute},
number = 1,
volume = 36,
place = {United States},
year = {Tue Jul 12 00:00:00 EDT 2016},
month = {Tue Jul 12 00:00:00 EDT 2016}
}
Web of Science
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