Experimental and modeling efforts towards a better understanding of the high-temperature combustion kinetics of C3C5 ethyl esters

Sun, Wenyu; Tao, Tao; Zhang, Ruzheng; Liao, Handong; Huang, Can; Zhang, Feng; Zhang, Xiaoyuan; Zhang, Yan; Yang, Bin

doi:10.1016/j.combustflame.2017.07.013

Cited by 55 publications

(46 citation statements)

References 68 publications

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“…The EA sub-mechanism involves reactions describing unimolecular decomposition, bond fission, Hatom abstraction, and fuel radical's isomerization and decomposition steps. The reaction rates implemented in this study for the bond fissions and unimolecular decomposition of EA were calculated by Sun et al [5]. H-atom abstraction from EA was considered from three possible sites: from the primary and secondary carbons on the ethyl side and on the methyl side.…”

Section: Kinetic Model Development For Ma and Eamentioning

confidence: 99%

“…Methyl acetate (MA) and ethyl acetate (EA) have received significant attention recently, due in part to increased interest in biofuels. To this end, several fundamental flame studies have been conducted with these smaller esters [2][3][4][5][6] to investigate parameters including speciation in low-pressure oxidation and pyrolysis. There are also a few studies reporting laminar burning velocities for EA [3,7] and for MA [8].…”

Section: Introductionmentioning

confidence: 99%

“…A few studies have explored blends of EA in an engine for performance and emission characteristics [12,13], while no such studies were reported for MA. Furthermore, some studies report the rates of H-atom abstraction and unimolecular decomposition for MA [4,[14][15][16] and EA [5,[17][18][19]. Additionally, detailed chemical kinetic mechanisms for smaller esters including MA and EA [2,[4][5][6] have been presented with validation primarily against high temperature flame and pyrolysis studies.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Small ester combustion chemistry: Computational kinetics and experimental study of methyl acetate and ethyl acetate

Ahmed

Pitz

Cavallotti

et al. 2019

Proceedings of the Combustion Institute

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Section: Kinetic Model Development For Ma and Eamentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Small ester combustion chemistry: Computational kinetics and experimental study of methyl acetate and ethyl acetate

Ahmed

Pitz

Cavallotti

et al. 2019

Proceedings of the Combustion Institute

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“…Fuels that may be accessible from cellulosic biomass including higher alcohols [48,88] and furan derivatives [40,89] have been studied because of their attractive combustion-related properties, energy content, and favorable particulate emission reductions. Because of the importance of the ester functional group in biodiesel, molecular-structuredependent combustion reactions of small methyl and ethyl esters are the subject of intense recent research [90][91][92][93][94][95], similar to those of compounds such as ethyl levulinate that may be derived from cellulosic biomass [96]. The large variety of oxygenated fuels with different molecular sizes and structures demands careful consideration -among other relevant properties -of energy density (suggesting larger fuel molecules with low oxygen content) and low emissions of potentially harmful or toxic oxygenated compounds (suggesting structurally simple, typically smaller fuel molecules).…”

Section: Examples: Understanding Fuel-specific Chemistrymentioning

confidence: 99%

A new era for combustion research

Kohse‐Höinghaus

2019

Pure and Applied Chemistry

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Current topics in combustion chemistry include aspects of a changing fuel spectrum with a focus on reducing emissions and increasing efficiency. This article is intended to provide an overview of selected recent work in combustion chemistry, especially addressing reaction pathways from fuel decomposition to emissions. The role of the molecular fuel structure will be emphasized for the formation of certain regulated and unregulated species from individual fuels and their mixtures, exemplarily including fuel compounds such as alkanes, alkenes, ethers, alcohols, ketones, esters, and furan derivatives. Depending on the combustion conditions, different temperature regimes are important and can lead to different reaction classes. Laboratory reactors and flames are prime sources and targets from which such detailed chemical information can be obtained and verified with a number of advanced diagnostic techniques, often supported by theoretical work and simulation with combustion models developed to transfer relevant details of chemical mechanisms into practical applications. Regarding the need for cleaner combustion processes, some related background and perspectives will be provided regarding the context for future chemistry research in combustion energy science.

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“…The Stanford group performed series of experimental studies of C2-C5 methyl and ethyl esters using shock tube and laser absorption measurements. [7][8][9][10] Very recently, Sun et al 11 conducted systematical studies of combustion kinetics of C3-C5 ethyl esters using experiment and theory; time-of-flight mass spectrometry (TOFMS) and CCSD(T)/CBS//M06-2X/cc-pVTZ method.…”

Section: Introductionmentioning

confidence: 99%

A theoretical and shock tube kinetic study on hydrogen abstraction from phenyl formate

Ning

Liu

et al. 2018

Phys. Chem. Chem. Phys.

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The hydrogen abstraction reactions of phenyl formate (PF) by different radicals (H/O(3P)/OH/HO2) were theoretically investigated. We calculated the reaction energetics for PF + H/O/OH using the composite method ROCBS-QB3//M06-2X/cc-pVTZ and that for PF + HO2 at the M06-2X/cc-pVTZ level of theory. The high-pressure limit rate constants were calculated using the transition state theory in conjunction with the 1-D hindered rotor approximation and tunneling correction. Three-parameter Arrhenius expressions of rate constants were provided over the temperature range of 500-2000 K. To validate the theoretical calculations, the overall rate constants of PF + OH → Products were measured in shock tube experiments at 968-1128 K and 1.16-1.25 atm using OH laser absorption. The predicted overall rate constants agree well with the shock tube data (within 15%) over the entire experimental conditions. Rate constant analysis indicates that the H-abstraction at the formic acid site dominates the PF consumption, whereas the contribution of H-abstractions at the aromatic ring increases with temperature. Additionally, comparisons of site-specific H-abstractions from PF with methyl formate, ethyl formate, benzene, and toluene were performed to understand the effects of the aromatic ring and side-chain substituent on H-abstraction rate constants.

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Experimental and modeling efforts towards a better understanding of the high-temperature combustion kinetics of C3C5 ethyl esters

Cited by 55 publications

References 68 publications

Small ester combustion chemistry: Computational kinetics and experimental study of methyl acetate and ethyl acetate

Small ester combustion chemistry: Computational kinetics and experimental study of methyl acetate and ethyl acetate

A new era for combustion research

A theoretical and shock tube kinetic study on hydrogen abstraction from phenyl formate

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