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Title: Small Ester Combustion Chemistry: Computational Kinetics and Experimental Study of Methyl Acetate and Ethyl Acetate

Abstract

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 inmore » predicting experimental data across the broad range of experimental conditions. The experimental data, along with the developed kinetic model, provides a solid groundwork towards improving the understanding the combustion chemistry of smaller esters.« less

Authors:
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Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science - Office of Basic Energy Sciences - Chemical Sciences, Geosciences, and Biosciences Division
OSTI Identifier:
1498099
DOE Contract Number:  
AC02-06CH11357
Resource Type:
Conference
Resource Relation:
Conference: 37th International Symposium on Combustion, 07/29/18 - 08/03/18, Dublin, IE
Country of Publication:
United States
Language:
English
Subject:
Esters, ignition, laminar burning velocity, Jet Stirred Reactor, kinetic mechanism

Citation Formats

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, Zandong, Curran, Henry J., Klippenstein, Stephen J., Roberts, William L., and Sarathy, S. Mani. Small Ester Combustion Chemistry: Computational Kinetics and Experimental Study of Methyl Acetate and Ethyl Acetate. United States: N. p., 2019. Web. doi:10.1016/j.proci.2018.06.178.
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, Zandong, Curran, Henry J., Klippenstein, Stephen J., Roberts, William L., & Sarathy, S. Mani. Small Ester Combustion Chemistry: Computational Kinetics and Experimental Study of Methyl Acetate and Ethyl Acetate. United States. doi:10.1016/j.proci.2018.06.178.
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, Zandong, Curran, Henry J., Klippenstein, Stephen J., Roberts, William L., and Sarathy, S. Mani. Tue . "Small Ester Combustion Chemistry: Computational Kinetics and Experimental Study of Methyl Acetate and Ethyl Acetate". United States. doi:10.1016/j.proci.2018.06.178.
@article{osti_1498099,
title = {Small Ester Combustion Chemistry: Computational Kinetics and Experimental Study of Methyl Acetate and Ethyl Acetate},
author = {Ahmed, Ahfaz and Pitz, William J. and Cavallotti, Carlo and Mehl, Marco and Lokachari, Nitin and Nilsson, Elna J. K. and Wang, Jui-Yang and Konnov, Alexander A. and Wagnon, Scott W. and Chen, Bingjie and Wang, Zandong and Curran, Henry J. and Klippenstein, Stephen J. and Roberts, William L. and Sarathy, S. Mani},
abstractNote = {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. The experimental data, along with the developed kinetic model, provides a solid groundwork towards improving the understanding the combustion chemistry of smaller esters.},
doi = {10.1016/j.proci.2018.06.178},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}

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