Low- and intermediate-temperature oxidation of dimethyl ether up to 100 atm in a supercritical pressure jet-stirred reactor

Yan, Chao; Zhao, Hao; Wang, Ziyu; Song, Guohui; Lin, Ying; Mulvihill, Clayton R.; Jasper, Ahren W.; Klippenstein, Stephen J.; Ju, Yiguang

doi:10.1016/j.combustflame.2022.112059

Title: Low- and intermediate-temperature oxidation of dimethyl ether up to 100 atm in a supercritical pressure jet-stirred reactor

Journal Article · Wed Feb 23 00:00:00 EST 2022 · Combustion and Flame

DOI:https://doi.org/10.1016/j.combustflame.2022.112059· OSTI ID:1865797

Yan, Chao ^[1];

^[1];

^[1]; Song, Guohui ^[1]; Lin, Ying ^[1]; Mulvihill, Clayton R. ^[2]; Jasper, Ahren W. ^[2]; Klippenstein, Stephen J. ^[2]; Ju, Yiguang ^[1]

Princeton Univ., NJ (United States)
Argonne National Lab. (ANL), Argonne, IL (United States)

Understanding the low- and intermediate-temperature oxidation chemistry of oxygenated fuels like dimethyl ether (DME) at high pressure is paramount to the development of advanced engines with low carbon emissions. The supercritical pressure jet-stirred reactor (SP-JSR) recently developed at Princeton provides a new platform for conducting kinetic studies at low and intermediate temperatures at extremely high pressures with a uniform temperature distribution and a short flow residence time. This paper uses the SP-JSR to investigate DME oxidation at equivalence ratios of 0.175, 1.0, and 1.72, for pressures of 10 and 100 atm, and temperatures ranging from 400 to 900 K. The results demonstrate weakened NTC behavior at 100 atm relative to 10 atm due to increased flux through QOOH + O₂ = O₂QOOH relative to QOOH = 2 CH₂O + OH at 100 atm. Furthermore, the intermediate-temperature oxidation window is shifted to lower temperatures at 100 atm. The experimental data are compared with several chemical kinetic models from the literature. The existing models are seen to agree quite well with the experimental data at 10 atm. However, the models fail to properly capture the NTC behavior at 100 atm. Reaction pathway analyses indicate that both the low- and intermediate-temperature chemistries are controlled by RO₂ consumption pathways. The reaction rates for several of the important reactions, such as DME + OH = CH₃OCH₂ + H₂O, H₂O₂ (+M) = 2 OH (+M), and 2 HO₂ = 2 OH + O₂ are updated in this work. Furthermore, the updated model improves the predictability for all key species compared to the original model.

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Research Organization:: Princeton Univ., NJ (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division; US Army Research Office (ARO); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0021135; AC02–06CH11357; W911NF-16-1-0076; FWP 59044; AC02-06CH11357

OSTI ID:: 1865797

Alternate ID(s):: OSTI ID: 1891160; OSTI ID: 1958310

Journal Information:: Combustion and Flame, Vol. 243; ISSN 0010-2180

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Dimethyl ether
Ultra-high pressure
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SP-JSR
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Title: Low- and intermediate-temperature oxidation of dimethyl ether up to 100 atm in a supercritical pressure jet-stirred reactor

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