Theoretical comparative study on the mechanism of gas phase epoxidation of propylene about complete and defective dimer MoO

Peng, Jiahui; Wan, Zhehong; Wei, Chen; Hu, Hui; Huang, Qingming; Funding, Xiaohui Chen

doi:10.1016/j.comptc.2022.113641

Cited by 3 publications

(2 citation statements)

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“…Extensive studies are focused on the direct PO synthesis mostly from propylene. − However, the direct epoxidation of propylene appeared to be challenging due to the low selectivity of catalysts. Although considerable efforts are being made to understand the kinetics of this conversion, the detailed mechanism of the epoxidation process is still unclear. , Large-scale production of PO is often considered dangerous due to a high volatility, high flammability, and wide explosion limits of PO . In this regard, it is also considered as a model and practical fuel-air explosive. − Thus, extensive experimental and numerical studies of PO/air explosion mechanisms have been carried out using simplified and detailed kinetic schemes.…”

Section: Introductionmentioning

confidence: 99%

“…Although considerable efforts are being made to understand the kinetics of this conversion, the detailed mechanism of the epoxidation process is still unclear. 5 , 6 Large-scale production of PO is often considered dangerous due to a high volatility, high flammability, and wide explosion limits of PO. 7 In this regard, it is also considered as a model and practical fuel-air explosive.…”

Section: Introductionmentioning

confidence: 99%

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Propylene Oxide Addition Effect on the Chemical Speciation of a Fuel-Rich Premixed n-Heptane/Toluene Flame

et al. 2022

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1,2-Propylene oxide (PO, C 3 H 6 O) is considered as a promising agent for improving fuel. In this work, the effect of PO additives on the species pool in a premixed burner-stabilized fuel-rich (ϕ = 1.6) flame fueled by n-heptane/ toluene mixture (7/3 by volume of liquids) at atmospheric pressure is studied by the flame-sampling molecular beam mass spectrometry and numerical modeling in order to get insight into the chemical aspects of the influence of oxygenates with an epoxy group on the formation of abundant intermediates (including PAH precursors) during combustion of fossil fuels. The flames with various loadings of PO in the fuel blend (from 0 to 16.3% in mole basis) are examined, and detailed kinetic mechanisms available in the literature are validated against the measurements of mole fraction profiles of reactants, major products, and many intermediate species. A higher reactivity of the fresh mixture and a reduction in the peak mole fractions of intermediates playing an important role in PAH formation (benzene, styrene, ethylbenzene, phenol, acetylene, diacetylene, etc.) are observed when PO is added. This was found to be due to simultaneously two factors: the partial replacement of "sooting" fuel (toluene, which is the main precursor of these species) with oxygenated additive, and the changes in the flame radical pool caused by PO addition. Propylene oxide additive was found to change the ratio between H, OH, O, and CH 3 toward an increase in the proportion of O and CH 3 . The detailed kinetic mechanisms considered in the work are found to overpredict the peak mole fraction of acetylene, a key species playing a crucial role in PAH growth. Its chemistry is revisited in order to provide a better prediction of C 2 H 2 and, as a result, PAHs.

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