A comprehensive experimental and kinetic modeling study of di-isobutylene isomers: Part 2
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- University of Galway (Ireland)
- Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
- National Renewable Energy Laboratory (NREL), Golden, CO (United States)
- National Renewable Energy Laboratory (NREL), Golden, CO (United States); Colorado State University, Fort Collins, CO (United States)
- Paul Scherrer Institute (PSI), Villigen (Switzerland)
- National Research University, Samara (Russia)
- University of Lille (France); Kumoh National Institute of Technology, Gumi (Korea, Republic of))
- University of Lille (France)
- Centre National de la Recherche Scientifique (CNRS), Orleans (France)
- Lund University (Sweden)
A wide variety of high temperature experimental data obtained in this study complement the data on the oxidation of the two di-isobutylene isomers presented in Part I and offers a basis for an extensive validation of the kinetic model developed in this study. Due to the increasing importance of unimolecular decomposition reactions in high-temperature combustion, we have investigated the di-isobutylene isomers in high dilution utilizing a pyrolysis microflow reactor and detected radical intermediates and stable products using vacuum ultraviolet (VUV) synchrotron radiation and photoelectron photoion coincidence (PEPICO) spectroscopy. Additional speciation data at oxidative conditions were also recorded utilizing a plug flow reactor at atmospheric pressure in the temperature range 725-1150 K at equivalence ratios of 1.0 and 3.0 and at residence times of 0.35 s and 0.22 s, respectively. Combustion products were analyzed using gas chromatography (GC) and mass spectrometry (MS). Ignition delay time measurements for di-isobutylene were performed at pressures of 15 and 30 bar at equivalence ratios of 0.5, 1.0, and 2.0 diluted in 'air' in the temperature range 900-1400 K using a high-pressure shock-tube facility. New measurements of the laminar burning velocities of di-isobutylene/air flames are also presented. The experiments were performed using the heat flux method at atmospheric pressure and initial temperatures of 298-358 K. Moreover, data consistency was assessed with the help of analysis of the temperature and pressure dependencies of laminar burning velocity measurements, which was interpreted using an empirical power-law expression. Electronic structure calculations were performed to compute the energy barriers to the formation of many of the product species formed. The predictions of the present mechanism were found to be in adequate agreement with the wide variety of experimental measurements performed.
- Research Organization:
- National Renewable Energy Laboratory (NREL), Golden, CO (United States); Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE), Office of Sustainable Transportation. Vehicle Technologies Office (VTO); USDOE National Nuclear Security Administration (NNSA); Knut and Alice Wallenberg Foundation; Russian Science Foundation; Swiss Federal Office of Energy; Science Foundation Ireland (SFI); Agence Nationale de la Recherche (ANR)
- Grant/Contract Number:
- AC36-08GO28308; AC52-07NA27344; 347AC36-99GO10337; KAW2019.0084 COCALD; SI/501269-01; ANR-11-LABX-006-01
- OSTI ID:
- 1957995
- Alternate ID(s):
- OSTI ID: 2278782
- Report Number(s):
- NREL/JA-5400-85355; LLNL-JRNL-836781; MainId:86128; UUID:740bb30d-9406-4a49-b8a1-9ffff8a48dad; MainAdminID:68787
- Journal Information:
- Combustion and Flame, Vol. 251; ISSN 0010-2180
- Publisher:
- ElsevierCopyright Statement
- Country of Publication:
- United States
- Language:
- English
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