Experimental and theoretical insight into the soot tendencies of the methylcyclohexene isomers [electronic resource]

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Tác giả:

Ngôn ngữ: eng

Ký hiệu phân loại: 666.3 Pottery

Thông tin xuất bản: Washington, D.C. : Oak Ridge, Tenn. : United States. Dept. of Energy. Office of Energy Efficiency and Renewable Energy ; Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy, 2018

Mô tả vật lý: Size: p. 1083-1090 : , digital, PDF file.

Bộ sưu tập: Metadata

ID: 264357

The formation of soot precursors during combustion of three positional isomers of methylcyclohexene was investigated in flow reactor experiments and through density functional theory simulations. As evidenced by a recently published structure-property model, the sooting tendencies of these compounds differ from those of structurally similar molecules - suggesting new or unusual reaction chemistry. It was demonstrated that 1-methyl-1-cyclohexene and 4-methyl-1-cyclohexene preferentially react via a retro-Diels-Alder pathway leading to ring opening and molecular weight reduction. 3-methyl-1-cyclohexene, which exhibits much higher yield sooting index, preferentially reacts via dehydrogenation to cyclohexadienes and toluene - consistent with higher soot formation. It was demonstrated that the relative stability of the first radical intermediate plays a considerable role in determining the branching ratio between formation of soot precursors and ring opened retro-Diels-Alder reaction products. This study underscores the importance that small structural features can have in determining the ultimate fate of carbon during combustion processes.
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