O2-Dependence of reactions of 1,2-dimethoxyethanyl and 1,2-dimethoxyethanylperoxy isomers

Dewey, Nicholas S.; De Ras, Kevin; de Vijver, Ruben Van; Hartness, Samuel W.; Hill, Annabelle W.; Thybaut, Joris W.; Van Geem, Kevin M.; Sheps, Leonid; Rotavera, Brandon

doi:10.1016/j.combustflame.2024.113694

Title: O₂-Dependence of reactions of 1,2-dimethoxyethanyl and 1,2-dimethoxyethanylperoxy isomers

Journal Article · 19 September 2024 · Combustion and Flame

DOI: https://doi.org/10.1016/j.combustflame.2024.113694 · OSTI ID:2468636

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^[2]; de Vijver, Ruben Van ^[2]; Hartness, Samuel W. ^[3];

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University of Georgia, Athens, GA (United States); University of Georgia
Ghent University (Belgium)
Sandia National Laboratories (SNL-CA), Livermore, CA (United States)
University of Georgia, Athens, GA (United States)

Reaction mechanisms of Ṙ and ROȮ radicals derived from low-temperature oxidation of 1,2-dimethoxyethane (CH₃O(CH₂)₂OCH₃) were investigated using speciation from multiplexed photoionization mass spectrometry (MPIMS) measurements via Cl-initiated oxidation, in conjunction with electronic structure calculations. The experiments were conducted at 5 bar, from 450 K – 650 K, and O₂ concentrations from 1 · 10¹⁴ cm^–3 – 6 · 10¹⁸ cm^–3 to probe the effects on competing reaction channels of 1,2-dimethoxyethanyl (Ṙ) and 1,2-dimethoxyethanylperoxy (ROȮ) isomers. Several species were detected with photoionization spectral fitting – ethene, formaldehyde, methyl vinyl ether, and 2-methoxyacetaldehyde – and, as determined by electronic structure calculations, may form via unimolecular decomposition of 1,2-dimethoxyethanyl or 1,2-dimethoxyethanylperoxy. O₂-dependent yield ratios show that the formation pathways for all species undergo a competition between O₂-addition and unimolecular decomposition. Here, adiabatic ionization energies were also calculated and utilized along with exact mass determinations to infer contributions for other species derived exclusively from first- and second-O₂-addition, including 1,2-dimethoxyethene, cyclic ethers, and dicarbonyls.

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Research Organization:: University of Georgia, Athens, GA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB); USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: SC0021337; NA0003525; AC02-05CH11231

OSTI ID:: 2468636

Journal Information:: Combustion and Flame, Journal Name: Combustion and Flame Vol. 269; ISSN 0010-2180

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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2-dimethoxyethane
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Q̇ OOH
low-temperature combustion
photoionization mass spectrometry

Title: O2-Dependence of reactions of 1,2-dimethoxyethanyl and 1,2-dimethoxyethanylperoxy isomers

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Title: O₂-Dependence of reactions of 1,2-dimethoxyethanyl and 1,2-dimethoxyethanylperoxy isomers