dc.contributor.author | Dong, Shijun | |
dc.contributor.author | Aul, Christopher | |
dc.contributor.author | Gregoire, Claire | |
dc.contributor.author | Cooper, Sean P. | |
dc.contributor.author | Mathieu, Olivier | |
dc.contributor.author | Petersen, Eric L. | |
dc.contributor.author | Rodriguez, Jose | |
dc.contributor.author | Mauss, Fabian | |
dc.contributor.author | Wagno, Scott W. | |
dc.contributor.author | Kukkadapu, Goutham | |
dc.contributor.author | Pitz, William J. | |
dc.contributor.author | Curran, Henry J. | |
dc.date.accessioned | 2021-09-14T09:44:32Z | |
dc.date.available | 2021-09-14T09:44:32Z | |
dc.date.issued | 2021-06-13 | |
dc.identifier.citation | Dong, Shijun, Aul, Christopher, Gregoire, Claire, Cooper, Sean P., Mathieu, Olivier, Petersen, Eric L., Rodriguez, Jose, Mauss, Fabian, Wagnon, Scott W., Kukkadapu, Goutham, Pitz, William J., Curran, Henry J. (2021). A comprehensive experimental and kinetic modeling study of 1-hexene. Combustion and Flame, 232, 111516. doi:https://doi.org/10.1016/j.combustflame.2021.111516 | en_IE |
dc.identifier.issn | 0010-2180 | |
dc.identifier.uri | http://hdl.handle.net/10379/16949 | |
dc.description.abstract | It is important to understand the low-temperature chemistry of 1-hexene as it is used as a representative alkene component in gasoline surrogate fuels. Ignition delay times (IDTs) of 1-hexene measured in rapid compression machines (RCMs) can be used to validate its low-temperature chemistry. However, volume history profiles are not available for published RCM IDT data. This has restricted the validation of the low-temperature chemistry of 1-hexene at engine-relevant conditions (i.e. at low temperatures and high pressures). Thus, new RCM IDT data with associated volume history profiles are needed. In this study, both an RCM and a high-pressure shock tube (ST) are employed to measure IDTs of 1-hexene at equiva- lence ratios of 0.5, 1.0 and 2.0 in `air¿ and at pressures of 15 and 30 atm. A cool-flame (first stage) and total (second stage) ignition was observed in the RCM experiments. Moreover, carbon monoxide and wa- ter versus time histories produced during 1-hexene oxidation at highly diluted conditions were measured in a ST. A new detailed chemical kinetic model describing 1-hexene oxidation is proposed and validated using these new measured data together with various experimental data available in the literature. The kinetic model can predict well the auto-ignition behavior and oxidation processes of 1-hexene at various conditions. The rate constants and branching ratio for hydroxyl radical addition to the double bond of 1- hexene are particularly important and discussed based on the experimental and theoretically calculated results from previous studies as well as validation results from jet-stirred reactor (JSR) species profiles. Flux and sensitivity analyses are performed to determine the important reaction classes for 1-hexene oxidation and show that the reactions associated with hydroxy radical addition to the double bond con- tribute most to the low-temperature reactivity of 1-hexene. In the negative temperature coefficient (NTC) regime, the isomerization of hexenyl-peroxy radicals promotes fuel reactivity due to its associated chain branching pathways. | en_IE |
dc.description.sponsorship | The authors at NUI Galway recognize funding support from Science Foundation Ireland (SFI) through project number 16/SP/3829 and also funding from Computational Chemistry LLC. The work at LLNL was performed under the auspices of the U.S. Department of Energy (DOE) by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344 and was conducted as part of the Co-Optimization of Fuels and Engines (Co-Optima) project sponsored by the DOE Office of Energy Efficiency and Renewable Energy (EERE), Bioenergy Technologies and Vehicle Technologies Offices. The efforts at Texas A&M University (TAMU) and Stephen F. Austin State University were supported primarily by the TEES Turbomachinery Laboratory. The help of Dr. Clayton Mulvihill (TAMU) in the interpretation of the laser absorption experiments is acknowledged. | en_IE |
dc.format | application/pdf | en_IE |
dc.language.iso | en | en_IE |
dc.publisher | Elsevier | en_IE |
dc.relation.ispartof | Combustion And Flame | en |
dc.rights | Attribution 4.0 International (CC BY 4.0) | |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | |
dc.subject | 1-hexene | en_IE |
dc.subject | Oxidation | en_IE |
dc.subject | Rapid compression machine | en_IE |
dc.subject | High-pressure shock tube | en_IE |
dc.subject | Ignition delay time | en_IE |
dc.title | A comprehensive experimental and kinetic modeling study of 1-hexene | en_IE |
dc.type | Article | en_IE |
dc.date.updated | 2021-09-13T15:15:59Z | |
dc.identifier.doi | 10.1016/j.combustflame.2021.111516 | |
dc.local.publishedsource | https://doi.org/10.1016/j.combustflame.2021.111516 | en_IE |
dc.description.peer-reviewed | peer-reviewed | |
dc.contributor.funder | Science Foundation Ireland | en_IE |
dc.contributor.funder | Computational Chemistry LLC | en_IE |
dc.internal.rssid | 26712118 | |
dc.local.contact | Henry Curran, Dept Of Chemistry, Room 215, Arts/Science Building, Nui Galway. 3856 Email: henry.curran@nuigalway.ie | |
dc.local.copyrightchecked | Yes | |
dc.local.version | PUBLISHED | |
nui.item.downloads | 58 | |