Chemical kinetics study of 1,3-butadiene + HȮ2; implications for combustion modeling and simulation

Zhu, Yuxiang; Zhou, Chong‐Wen

doi:10.1016/j.combustflame.2020.07.033

Cited by 12 publications

(9 citation statements)

References 36 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%

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%

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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“…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

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“…41 Rigorous approaches, such as experimental validation, benchmarking against dependable data, and employing highlevel quantum chemistry calculations, allow the creation and optimization of reaction processes, guaranteeing safety, efficiency, and meticulous predictions across diverse applications. 42 Theoretical calculations predict reaction barriers and product distributions, uniting empirical observations with comprehension. Techniques like laser spectroscopy and mass spectrometry directly quantify these reactions, unveiling their pronounced reactivity and efficiency.…”

Section: Introductionmentioning

confidence: 99%

Probing the Thermochemistry Properties and Rate Kinetics of Trimethyl Phosphate (TMP): An H-Atom Abstraction (HAA) Reactions Perspective

Bruce,

2023

ACS Omega

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Trimethyl Phosphate (TMP), an organophosphorus liquid compound, is valued for its versatile qualities and applications in various fields. In modern chemical research and industry, processes involving Trimethyl Phosphate are optimized for minimal negative environmental impact, and scientific advancement is driven by adherence to stringent regulations to provide sustainable solutions and resource preservation. Thermochemical insights enhance our understanding of monomer incorporation, initiation, and propagation energetics. This study comprehensively investigates the thermochemistry and rate kinetics that govern H-atom abstractions in TMP through advanced computational techniques. The theoretical framework encompasses methodologies for conducting conformer searches, exploring transition states, and performing energy calculations. This study calculates rate constants for eight H-atom abstraction reactions involving TMP with stable species, O 2 (oxygen), H (hydrogen), and radicals [ȮH (hydroxyl), ĊH 3 (methyl), CH 3 Ȯ (methoxy), HȮ 2 (hydroperoxyl), ṄH 2 (amino), and ĊN (cyano)], and further analogies are related to barrier heights. Bond dissociation energies are also determined, highlighting TMP’s susceptibility to various reaction pathways. The discussion and findings elucidate the need for further experimental validation for practical applications of TMP in chemical synthesis, combustion, flame-retardant technologies, environmental processes, and pharmaceutical research.

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Chemical kinetics study of 1,3-butadiene + HȮ2; implications for combustion modeling and simulation

Cited by 12 publications

References 36 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

A comprehensive experimental and modeling study of n-propylcyclohexane oxidation

Probing the Thermochemistry Properties and Rate Kinetics of Trimethyl Phosphate (TMP): An H-Atom Abstraction (HAA) Reactions Perspective

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