Furan formation pathways exploration in low temperature oxidation of 1,3-butadiene, trans-2-butene, and cis-2-butene
نویسندگان
چکیده
Furan is one of the smallest organic compounds with heterocycle ring. With this particular molecular structure, furan considered as a highly toxic and carcinogenic combustion pollutant, may contribute to formation oxygenated soot. In work, pathways from 1,3-butadiene, trans-2-butene cis-2-butene were comprehensively explored. The potential energy surfaces, reaction rate coefficients, thermodynamics calculated by quantum chemistry using high level theories including CCSD (T) G3 methods. proposed then implemented into AramcoMech 3.0 model uniformly or independently examine performance experimental data. oxidation experiments performed in jet stirred reactor (JSR) low temperature regime (500–830 K). JSR coupled time-of-flight beam mass spectrometry (ToF-MBMS) synchrotron radiation photon ionization source for species identification quantification. Compared experiments, both updated models (the independent uniform model) showed better prediction than base model, which highlighted contribution pathways. Reaction pathway analyses reveal that pathway, reactions C4H6 + OH ? S1–4 (H2CCH-?HCH2OH, but?1-en-3-yl-4-ol) HO2 C4H61–3OOH4 (H2CCH-?HCH2OOH, but?1-en-3-yl-4-peroxide) not only formation, but also fuel consumption. Furthermore, kinetic uncertainty activation series methods, CBS-ANPO, G4 methods was evaluated C4H61–3OOH4. Instead developing new work aims at proposing validating advance understanding oxidation, provide guidance future development.
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ژورنال
عنوان ژورنال: Combustion and Flame
سال: 2021
ISSN: ['1556-2921', '0010-2180']
DOI: https://doi.org/10.1016/j.combustflame.2021.111519