Experimental and kinetic modeling study of the low- temperature and high-pressure combustion chemistry of straight chain pentanol isomers: 1-, 2- and 3-Pentanol

Journal Article · Wed Oct 12 00:00:00 EDT 2022 · Proceedings of the Combustion Institute

DOI:https://doi.org/10.1016/j.proci.2022.08.027· OSTI ID:2008159

Chatterjee, Tanusree ^[1]; Saggese, Chiara ^[1]; Dong, Shijun ^[2]; Patel, Vaibhav ^[2]; Lockwood, Katherine S. ^[3]; Curran, Henry J. ^[2]; Labbe, Nicole J. ^[3]; Wagnon, Scott W. ^[1]; Pitz, William J. ^[1]

---

1. Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
2. National University of Ireland, Galway (Ireland)
3. University of Colorado Boulder, CO (United States)

Pentanols have received significant attention as a potential alternative fuel or fuel additive owing to their high energy densities and low vapor pressure. The development of robust chemical kinetic models for alternative fuels which can provide accurate and efficient predictions of combustion performance across a wide range of engine relevant conditions is important in developing cleaner, more efficient combustors. Although the high temperature oxidation kinetics of pentanol isomers has been researched considerably, their low temperature combustion chemistry needs further investigation. While previously proposed low temperature mechanisms for 1-pentanol based on analogy and rate rules need further refinement, the low temperature oxidation kinetics of 2-pentanol and 3-pentanol has not been studied previously by any means, experimentally or theoretically. A newly developed kinetic mechanism is presented in this work for the three straight chain pentanol isomers: 1-, 2- and 3-pentanol. Low temperature kinetics is based on a recent study by Lockwood et al., 2022 [20] involving theoretical calculations at the CCSD(T)/cc-pV∞Z level of theory for the oxidation pathways involving alcohol peroxy radicals. Rate of production analyses performed in this study highlight the importance of the newly added pressure-dependent reactions of the α-alcohol peroxy radical forming an RO₂ adduct. While the α-alcohol fuel radical reacts with O₂ to directly decompose via a chemically activated pathway at low pressures, the formation of the RO₂ adduct is favored at high pressures. Furthermore, the detailed model is comprehensively validated against new ignition experiments at low temperature and high pressure, together with the wide range of data available in the literature. Both qualitative and quantitative predictions of the experimental data using the proposed kinetic model are satisfactory for all three pentanol isomers studied here.

• Research Organization: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
• Sponsoring Organization: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Office of Sustainable Transportation. Bioenergy Technologies Office (BETO); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Office of Sustainable Transportation. Vehicle Technologies Office (VTO)
• Grant/Contract Number: AC36-99GO10337; AC52-07NA27344
• OSTI ID: 2008159
• Report Number(s): LLNL--JRNL-830430; 1046814
• Journal Information: Proceedings of the Combustion Institute, Journal Name: Proceedings of the Combustion Institute Journal Issue: 1 Vol. 39; ISSN 1540-7489
• Publisher: Elsevier
• Country of Publication: United States
• Language: English

Related Subjects

1-pentanol
2-pentanol
3-pentanol
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
ignition delay time
kinetics
mechanism
low temperature oxidation