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• W3084029968 abstract "To thoroughly understand low-temperature oxidation of dimethylamine (DMA), the reaction kinetics of triplet ground state O2 addition to DMA radicals (CH3NHC˙H2 and CH3N˙CH3) are theoretically investigated. In CH3NHC˙H2 + O2, the direct H-abstraction reaction is significant due to its extremely low energy barrier, and the dominant channels involving intermediates, CH3NHCH2OO˙=CH3NCH2 + HO˙2, CH3NHCH2OO˙=C˙H2NHCH2OOH and C˙H2NHCH2OOH=CH2NH + CH2O + O˙H, also have much lower barriers than those in reaction system CH3CH2C˙H2 + O2. In CH3N˙CH3 + O2, the O2 addition to N atom has a tight transition state, hindering radical consumption at low temperatures. The second O2 addition to C˙H2NHCH2OOH is further investigated because of its comparable production at low temperatures and elevated pressures. The temperature- and pressure-dependent rate constants are calculated; CH3NCH2 + HO˙2 and CH2NCH2OOH + HO˙2 are the dominant products for the first and second O2 addition reactions, respectively, but the formation of formamides/O-heterocycles + O˙H is less important. Our results reveal different reaction pathways of DMA radicals from those of alkyls, and shed light on low-temperature oxidation mechanisms of N-containing fuels." @default.
• W3084029968 created "2020-09-14" @default.
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• W3084029968 date "2021-01-01" @default.
• W3084029968 modified "2023-09-30" @default.
• W3084029968 title "Insight into the low-temperature oxidation of dimethylamine radicals" @default.
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• W3084029968 doi "https://doi.org/10.1016/j.proci.2020.06.286" @default.
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