Kinetic investigations on the high- and low-temperature chemistry of ethyl acetate

Morsch, Philipp; Döntgen, Malte; Heufer, Karl Alexander

doi:10.1016/j.combustflame.2022.111995

Cited by 6 publications

(7 citation statements)

References 49 publications

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“…Since butene isomers are major intermediates during BA oxidation and decomposition, their IDTs are expected to be relevant to BA ignition. Moreover, HPST IDTs of EA , under similar conditions but at higher pressures (15 and 20 bar) are also included as references. Indeed, IDTs of EA have been proved to be insensitive to pressure under the investigated temperatures (Figure S17).…”

Section: Resultsmentioning

confidence: 99%

“…HPST IDTs of relevant butenes at the same conditions are plotted as solid markers: black, 1-butene; red, 2-butene;, and blue, iso-butene . HPST IDTs of ethyl acetate at 15 (adapted from Ahmed et al) and 20 bar (adapted from Morsch et al) are plotted as hollow markers.…”

Section: Resultsmentioning

confidence: 99%

“…Indeed, IDTs of EA have been proved to be insensitive to pressure under the investigated temperatures (Figure S17). Comparing EA and BA IDTs provides additional hints about the influence of the retro-ene reactions and acetic acid submechanism on IDTs, which are identified as significant according to Morsch et al and Figure S18. In addition, IDTs of BAs at intermediate temperatures are compared to IDTs simulated with the same assumption using well-validated models of butenes ,, and EA (Figure S19).…”

Section: Resultsmentioning

confidence: 99%

“…Besides the essential C 0 and C 1 chemistry, H atom abstraction from BAs by HO 2 and OH radicals, retro-ene reactions, beta-scission reactions, and butene chemistry also top the list. The significance of HO 2 chain branching reactions is as expected and similar to observations by Morsch et al about EA at 850 K. Among them, the most sensitive abstraction reactions take away the hydrogen atom at the α-carbon and are also the most dominant abstraction reactions. On the other hand, retro-ene reactions, as competitors of the abstraction reactions, reduce the reactivity.…”

Section: Resultsmentioning

confidence: 99%

“…Indeed, carbon/oxygen bonds in the small-chain esters intrinsically diminish soot formation . Recently, several studies investigated the oxidation chemistry of methyl formate, methyl acetate, methyl propanoate, and methyl butanoate, either experimentally or computationally. − However, the chemistry of the homologous midsize alkyl acetate (i.e., propyl acetate and butyl acetate) has been poorly studied so far, despite their promising properties for energy supply purposes . In this regard, butyl acetate (BA) has been recognized for its great potential as a sustainable biofuel additive because of its low freezing point, higher flash point, and limited impacts on the cetane number and heat of combustion of the resulting mixture .…”

Section: Introductionmentioning

confidence: 99%

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Butyl Acetate Pyrolysis and Combustion Chemistry: Mechanism Generation and Shock Tube Experiments

et al. 2023

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The combustion and pyrolysis behaviors of light esters and fatty acid methyl esters have been widely studied due to their relevance as biofuel and fuel additives. However, a knowledge gap exists for midsize alkyl acetates, especially ones with long alkoxyl groups. Butyl acetate, in particular, is a promising biofuel with its economic and robust production possibilities and ability to enhance blendstock performance and reduce soot formation. However, it is little studied from both experimental and modeling aspects. This work created detailed oxidation mechanisms for the four butyl acetate isomers (normal-, sec-, tert-, and iso-butyl acetate) at temperatures varying from 650 to 2000 K and pressures up to 100 atm using the Reaction Mechanism Generator. About 60% of species in each model have thermochemical parameters from published data or in-house quantum calculations, including fuel molecules and intermediate combustion products. Kinetics of essential primary reactions, retro-ene and hydrogen atom abstraction by OH or HO2, governing the fuel oxidation pathways, were also calculated quantum-mechanically. Simulation of the developed mechanisms indicates that the majority of the fuel will decompose into acetic acid and relevant butenes at elevated temperatures, making their ignition behaviors similar to butenes. The adaptability of the developed models to high-temperature pyrolysis systems was tested against newly collected high-pressure shock experiments; the simulated CO mole fraction time histories have a reasonable agreement with the laser measurement in the shock tube. This work reveals the high-temperature oxidation chemistry of butyl acetates and demonstrates the validity of predictive models for biofuel chemistry established on accurate thermochemical and kinetic parameters.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Butyl Acetate Pyrolysis and Combustion Chemistry: Mechanism Generation and Shock Tube Experiments

et al. 2023

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Flash Organometallic Catalysis Uncovered by Continuous Microfluidic Devices

Guan,

Wen

2024

ChemPlusChem

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The flash organometallic catalysis is a new concept that refers to the study of fast and controlled organometallic catalytic reactions by using microfluidic devices. Flash reactions’ kinetics (ms ‐ s scale) is often ignored due to the lack of proper research tool in organometallic chemistry. The development of microfluidic systems offers the opportunity to discover under‐studied mechanisms and new reactions. In this concept, the basic theory of kinetic measurement in a microreactor is briefly reviewed and then two examples on studying flash organometallic catalytic transformation are introduced. One example is the discovery of a highly active palladium catalytic species for Suzuki Coupling and the other example is the study of a neglected isomerization catalytic cycle with a time scale of seconds before isomerization‐hydroformylation by customized microfluidic devices. The last part is summary and prospect of this new area. Customizing a microfluidic device with good engineering design for a target reaction supports flash reactions’ kinetic experimentation and could become a general strategy in chemistry lab.

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