Experimental and theoretical study on acetone pyrolysis in a jet-stirred reactor

Yu, Dan; Tian, Zhen‐Yu; Wang, Zhen; Liu, Yue-Xi; Zhou, Lei

doi:10.1016/j.fuel.2018.08.020

Cited by 18 publications

(24 citation statements)

References 20 publications

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“…Apart from the intermediates detected here, prior high temperature literature studies ,, indicate that the other major intermediates that evolve from acetone pyrolysis are CH 4 , CO, C 2 H 6 , and C 2 H 4 , which accumulate to mole fractions of ∼10 –4 –10 –3 . Simulations in Figure S17 indicate that these intermediates are produced in copious amounts even at the shorter time scales relevant to the present SiC microreactor studies.…”

Section: Resultsmentioning

confidence: 53%

“…An alternative path to propene begins with the addition of CH 3 to C 2 H 4 with allene and propyne resulting from subsequent reactions of C 3 H 7 . This reaction sequence had been assumed to be the primary source of propene in prior modeling studies. , However, the modeling results described below demonstrate that enol-driven chemistry is the primary source for C 3 H 6 , allene, and propyne at the conditions of relevance to the present study.…”

Section: Resultsmentioning

confidence: 88%

“…Whether via pyrolysis, ,,,,,− shock wave, ,, or photolysis, − decomposition of acetone has been well studied. It has long been understood that, below about 1100 K, the pyrolysis of acetone proceeds through a free methyl radical mechanism. , Nevertheless, it is instructive to review from a chemical perspective how the pyrolysis of acetone leads to its decomposition into successively smaller species.…”

Section: Resultsmentioning

confidence: 99%

“…Pyrolysis is of both academic − and commercial , interest. Furthermore, mechanisms for pyrolysis are an important subcomponent of combustion mechanisms.…”

Section: Introductionmentioning

confidence: 99%

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Substitution Reactions in the Pyrolysis of Acetone Revealed through a Modeling, Experiment, Theory Paradigm

et al. 2021

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The development of high-fidelity mechanisms for chemically reactive systems is a challenging process that requires the compilation of rate descriptions for a large and somewhat ill-defined set of reactions. The present unified combination of modeling, experiment, and theory provides a paradigm for improving such mechanism development efforts. Here we combine broadband rotational spectroscopy with detailed chemical modeling based on rate constants obtained from automated ab initio transition state theory-based master equation calculations and high-level thermochemical parametrizations. Broadband rotational spectroscopy offers quantitative and isomer-specific detection by which branching ratios of polar reaction products may be obtained. Using this technique, we observe and characterize products arising from H atom substitution reactions in the flash pyrolysis of acetone (CH 3 C(O)CH 3 ) at a nominal temperature of 1800 K. The major product observed is ketene (CH 2 CO). Minor products identified include acetaldehyde (CH 3 CHO), propyne (CH 3 CCH), propene (CH 2 CHCH 3 ), and water (HDO). Literature mechanisms for the pyrolysis of acetone do not adequately describe the minor products. The inclusion of a variety of substitution reactions, with rate constants and thermochemistry obtained from automated ab initio kinetics predictions and Active Thermochemical Tables analyses, demonstrates an important role for such processes. The pathway to acetaldehyde is shown to be a direct result of substitution of acetone's methyl group by a free H atom, while propene formation arises from OH substitution in the enol form of acetone by a free H atom.

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Section: Resultsmentioning

confidence: 53%

Section: Resultsmentioning

confidence: 88%

Section: Resultsmentioning

confidence: 99%

“…Pyrolysis is of both academic − and commercial , interest. Furthermore, mechanisms for pyrolysis are an important subcomponent of combustion mechanisms.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Substitution Reactions in the Pyrolysis of Acetone Revealed through a Modeling, Experiment, Theory Paradigm

et al. 2021

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“…13, Scheme 1). Although photolysis or thermolysis of acetone gives a range of products, C-C bond homolysis to give methyl radicals is a key channel [68,69].…”

Section: Imr With Acetonementioning

confidence: 99%

Gas-Phase Synthesis and Reactivity of Ligated Group 10 Ions in the Formal +1 Oxidation State

Greis

Yang

Canty

et al. 2019

J. Am. Soc. Mass Spectrom.

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Profiles of streamwise velocity and fluctuations in a hypersonic turbulent boundary layer using acetone tagging velocimetry

Segall¹,

Shekhtman²,

Hameed³

et al. 2023

Exp Fluids

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Experimental and theoretical study on acetone pyrolysis in a jet-stirred reactor

Cited by 18 publications

References 20 publications

Substitution Reactions in the Pyrolysis of Acetone Revealed through a Modeling, Experiment, Theory Paradigm

Substitution Reactions in the Pyrolysis of Acetone Revealed through a Modeling, Experiment, Theory Paradigm

Gas-Phase Synthesis and Reactivity of Ligated Group 10 Ions in the Formal +1 Oxidation State

Profiles of streamwise velocity and fluctuations in a hypersonic turbulent boundary layer using acetone tagging velocimetry

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