Theoretical kinetics analysis for ȮH radical addition to 1,3-butadiene and application to model prediction

Bai, Junfeng; Cavallotti, Carlo; Zhou, Chong‐Wen

doi:10.1016/j.combustflame.2020.07.036

Cited by 13 publications

(5 citation statements)

References 42 publications

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“…This observation further supports the previous statement that the influence of the base model is minor on furan formation, but the reactions of C4H6 + OH ⇌ S1-4 and C4H6 + HO2 ⇌ S1-18 may have minor effects on the fuel consumption. Similar observations are obtained in the recent studies of OH and HO2 addition on 1,3-butadiene [55,59]. It is noteworthy that since only 10% of fuel is consumed in experiments, the actual effect on furan emission could be minor.…”

Section: Pathway Analysessupporting

confidence: 89%

“…The rate validations using the RRKM-ME method were done for the thermal decomposition reaction of phenol and those using the TST method were done for addition reactions of C2H2+phenyl and phenyl+ phenylacetylene in our previous studies [39,53,54]. Here, the reaction rate coefficients of the C4H6 + OH addition reaction using VTST is tested against the values by Bai et al [55]. As shown in Fig.…”

Section: Calculated Rate Coefficients Of Reactions In the Pathway Networkmentioning

confidence: 99%

“…7, our results match well with the reported data and the deviation is within 30%. BH&HLYP/6-311++G(d,p) level of theory is used by Bai et al [55] to describe the vibrational frequencies, while the M06-2X/6-311G+(d,p) method is used in this study. The rate deviation is likely resulting from the different choice of the calculation method.…”

Section: Calculated Rate Coefficients Of Reactions In the Pathway Networkmentioning

confidence: 99%

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Furan formation pathways exploration in low temperature oxidation of 1,3-butadiene, trans-2-butene, and cis-2-butene

Chen

Liu

et al. 2021

Combustion and Flame

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Furan is one of the smallest organic compounds with heterocycle ring. With this particular molecular structure, furan is considered as a highly toxic and carcinogenic combustion pollutant, and furan may contribute to the formation of oxygenated soot. In this work, furan formation pathways from 1,3-butadiene, trans-2-butene and cis-2-butene were comprehensively explored.The potential energy surfaces, reaction rate coefficients, and thermodynamics were calculated by quantum chemistry using high level of theories including the CCSD (T) and G3 methods. The proposed reaction pathways were then implemented into the AramcoMech 3.0 model uniformly or independently to examine the model performance with the experimental data. The oxidation experiments of 1,3-butadiene, trans-2-butene and cis-2-butene were performed in a jet stirred reactor (JSR) in the low temperature regime (500-830 K). The JSR is coupled with time-of-flight molecular beam mass spectrometry (ToF-MBMS) using synchrotron radiation as photon ionization source for species identification and quantification. Compared with experiments, both updated models (the independent and uniform model) showed better prediction of furan than the

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Section: Pathway Analysessupporting

confidence: 89%

Section: Calculated Rate Coefficients Of Reactions In the Pathway Networkmentioning

confidence: 99%

Section: Calculated Rate Coefficients Of Reactions In the Pathway Networkmentioning

confidence: 99%

See 1 more Smart Citation

Furan formation pathways exploration in low temperature oxidation of 1,3-butadiene, trans-2-butene, and cis-2-butene

Chen

Liu

et al. 2021

Combustion and Flame

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“…The abstraction from decalin and the decomposition reaction of the C2H3cC6H11 radical show large positive effect on the formation of 1,3-butadiene. The sensitivity analysis results are in good accordance with that from ROP analysis, and the results indicate that future work on the development of accurate surrogate models of DCL-derived jet fuel and the optimization of combustion mechanism of 1,3-butadiene , are critical in the study of combustion properties of the DCL-derived jet fuel.…”

Section: Results and Discussionsupporting

confidence: 66%

Single-Pulse Shock Tube Experimental and Kinetic Modeling Study on Pyrolysis of a Direct Coal Liquefaction-Derived Jet Fuel and Its Blends with the Traditional RP-3 Jet Fuel

Wang¹,

Zeng²,

et al. 2021

ACS Omega

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A basic understanding of the high-temperature pyrolysis process of jet fuels is not only valuable for the development of combustion kinetic models but also critical to the design of advanced aeroengines. The development and utilization of alternative jet fuels are of crucial importance in both military and civil aviation. A direct coal liquefaction (DCL) derived liquid fuel is an important alternative jet fuel, yet fundamental pyrolysis studies on this category of jet fuels are lacking. In the present work, high-temperature pyrolysis studies on a DCL-derived jet fuel and its blend with the traditional RP-3 jet fuel are carried out by using a single-pulse shock tube (SPST) facility. The SPST experiments are performed at averaged pressures of 5.0 and 10.0 bar in the temperature range around 900–1800 K for 0.05% fuel diluted by argon. Major intermediates are obtained and quantified using gas chromatography analysis. A flame-ionization detector and a thermal conductivity detector are used for species identification and quantification. Ethylene is the most abundant product for the two fuels in the pyrolysis process. Other important intermediates such as methane, ethane, propyne, acetylene, and 1,3-butadiene are also identified and quantified. The pyrolysis product distributions of the pure RP-3 jet fuel are also performed. Kinetic modeling is performed by using a modern detailed mechanism for the DCL-derived jet fuel and its blends with the RP-3 jet fuel. Rate-of-production analysis and sensitivity analysis are conducted to compare the differences of the chemical kinetics of the pyrolysis process of the two jet fuels. The present work is not only valuable for the validation and development of detailed combustion mechanisms for alternative jet fuels but also improves our understanding of the pyrolysis characteristics of alternative jet fuels.

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“…A detailed nPCH combustion chemistry mechanism has been developed hierarchically starting with the latest C0-C4 base chemistry from AramcoMech 3.0 [30][31][32][33][34][35][36][37] with some updated rate constants [38][39][40]. The nPCH sub-mechanism includes 10 high-temperature reaction classes and 24 low-to intermediate-temperature reaction classes recommend by [41][42][43].…”

Section: Chemical Kinetic Mechanism Developmentmentioning

confidence: 99%

A comprehensive experimental and modeling study of n-propylcyclohexane oxidation

Liu

Fang

Sung

et al. 2022

Combustion and Flame

Self Cite

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Theoretical kinetics analysis for ȮH radical addition to 1,3-butadiene and application to model prediction

Cited by 13 publications

References 42 publications

Furan formation pathways exploration in low temperature oxidation of 1,3-butadiene, trans-2-butene, and cis-2-butene

Furan formation pathways exploration in low temperature oxidation of 1,3-butadiene, trans-2-butene, and cis-2-butene

Single-Pulse Shock Tube Experimental and Kinetic Modeling Study on Pyrolysis of a Direct Coal Liquefaction-Derived Jet Fuel and Its Blends with the Traditional RP-3 Jet Fuel

A comprehensive experimental and modeling study of n-propylcyclohexane oxidation

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