Small ester combustion chemistry: Computational kinetics and experimental study of methyl acetate and ethyl acetate

Ahmed, Ahfaz; Pitz, William J.; Cavallotti, Carlo; Mehl, Marco; Lokachari, Nitin; Nilsson, Elna J. K.; Wang, Jui-Yang; Konnov, Alexander A.; Wagnon, Scott W.; Chen, Bingjie; Wang, Zhandong; Kim, Seonah; Curran, Henry J.; Klippenstein, Stephen J.; Roberts, William L.; Sarathy, S. Mani

doi:10.1016/j.proci.2018.06.178

Title: Small ester combustion chemistry: Computational kinetics and experimental study of methyl acetate and ethyl acetate

Journal Article · Tue Jul 17 00:00:00 EDT 2018 · Proceedings of the Combustion Institute

DOI:https://doi.org/10.1016/j.proci.2018.06.178· OSTI ID:1464915

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King Abdullah Univ. of Science and Technology, Thuwal (Saudi Arabia)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Politecnico di Milano (Italy)
National Univ. of Ireland, Galway (Ireland)
Lund Univ. (Sweden)
National Renewable Energy Lab. (NREL), Golden, CO (United States)
Argonne National Lab. (ANL), Argonne, IL (United States)

Small esters represent an important class of high octane biofuels for advanced spark ignition engines. They qualify for stringent fuel screening standards and could be synthesized through various pathways. In this work, we performed a detailed investigation of the combustion of two small esters, MA (methyl acetate) and EA (ethyl acetate), including quantum chemistry calculations, experimental studies of combustion characteristics and kinetic model development. The quantum chemistry calculations were performed to obtain rates for H-atom abstraction reactions involved in the oxidation chemistry of these fuels. The series of experiments include: a shock tube study to measure ignition delays at 15 and 30 bar, 1000-1450 K and equivalence ratios of 0.5, 1.0 and 2.0; laminar burning velocity measurements in a heat flux burner over a range of equivalence ratios [0.7-1.4] at atmospheric pressure and temperatures of 298 and 338 K; and speciation measurements during oxidation in a jet-stirred reactor at 800-1100 K for MA and 650-1000 K for EA at equivalence ratios of 0.5, 1.0 and at atmospheric pressure. The developed chemical kinetic mechanism for MA and EA incorporates reaction rates and pathways from recent studies along with rates calculated in this work. The new mechanism shows generally good agreement in predicting experimental data across the broad range of experimental conditions. As a result, the experimental data, along with the developed kinetic model, provides a solid groundwork towards improving the understanding the combustion chemistry of smaller esters.

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Research Organization:: National Renewable Energy Lab. (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Sustainable Transportation Office. Bioenergy Technologies Office; USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)

Grant/Contract Number:: AC36-08GO28308; AC52-07NA27344

OSTI ID:: 1464915

Alternate ID(s):: OSTI ID: 1694202

Report Number(s):: NREL/JA-2700-72197

Journal Information:: Proceedings of the Combustion Institute, Vol. 37, Issue 1; ISSN 1540-7489

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 30 works

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