An experimental and kinetic modeling study on the oxidation of 1,3-dioxolane

Wildenberg, Alina; Fenard, Yann; Carbonnier, Maxime; Kéromnès, Alan; Lefort, Benoîte; Serinyel, Zeynep; Dayma, Guillaume; Moyne, Luis Le; Dagaut, Philippe; Heufer, Karl Alexander

doi:10.1016/j.proci.2020.06.362

Cited by 30 publications

(103 citation statements)

References 37 publications

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“…Recent studies on cyclic ethers emphasize dioxolane as a promising alternative fuel prepared from biomass upgrading processes [24]. Several researchers have reported fuel properties of dioxolanes, highlighting that they are desirable bio-derived diesel candidates [25][26][27] with low soot emission and moderate reactivity, and the detailed kinetic mechanism of the simplest dioxolane was proposed by Wildenberg et al [27].…”

Section: Main Textmentioning

confidence: 99%

“…The HCs at 1100 K consist of C1 -C3, contrary to abundant C4 HC from DMO. The ring-opening is driven by the hydrogen abstractions at the C-H bonds located at the carbon adjacent to oxygen atoms [27], forming D1 and D2. Their rings are then opened by breaking a C-O bond, resulting in D3 and D4.…”

Section: High-temperature Combustion: Ysi and Soot Precursor Characteristicsmentioning

confidence: 99%

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Bioderived ether design for low emission and high reactivity transport fuels

Cho

Kim

Etz

et al. 2021

Preprint

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Bioderived ethers have recently drawn attention as a response to increasing demands on clean alternative fuels. A theory-experiment combined approach was introduced for the five ether molecules representing linear, branched, and cyclic ethers to derive rational design principles for low-emission and high-reactivity ethers. Flow reactor experiments and quantum-mechanical calculations were performed at high (750–1100K) and low temperature (400–700K) regimes to investigate the structural effects on their sooting tendency and reactivity, respectively. At a high-temperature regime, ethers’ high sooting tendency is related to increased C3 and C4 hydrocarbon formation compared to C1 and C2 products from oxidation reactions. On the other hand, the reactivity at the low-temperature regime is determined by the activation energies of reaction steps until ketohydroperoxide formation. These studies found that ethers’ sooting tendency and reactivity are relevant to two structural factors: the carbon type (primary to quaternary) and the relative position of ether oxygen atoms to carbon atoms. These factors were utilized to build a multivariate model to predict the cetane number (CN) and yield sooting index (YSI) of 50 different ethers. The model suggests building blocks with specific carbon types that maximize CN and minimize YSI, leading to the design principles of ethers toward low emissions and high reactivity fuels for transport applications. Ethers with a high CN and low YSI were then proposed using the developed model, and through experimental measurements, it was proved that they are promising biodiesel candidates.

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Section: Main Textmentioning

confidence: 99%

Section: High-temperature Combustion: Ysi and Soot Precursor Characteristicsmentioning

confidence: 99%

Bioderived ether design for low emission and high reactivity transport fuels

Cho

Kim

Etz

et al. 2021

Preprint

View full text Add to dashboard Cite

show abstract

“…The resulting kinetic mechanism was capable of describing results from shock tube, rapid compression machine, and jet stirred reactor reasonably well. 179 However, dioxolane itself is the base structure for many different potential fuel candidates, e.g., 2methyl-1,3-dioxolane or 4-methly-1,3-dioxolane, so a more accurate kinetic modeling was desired. Furthermore, the analogy-based model showed some systematic deviations to experimental data which also required model optimization.…”

Section: Cool Flames and Engine Knockmentioning

confidence: 99%

“…With regard to the combustion kinetics of dioxolane, only very limited knowledge was initially present in the literature. Most studies investigated close-to-atmospheric, not directly combustion-relevant, conditions. − Consequently, the first kinetic modeling work on dioxolane was based on the established reaction class approach of Curran et al Rate estimations have been performed in analogy to the structurally similar molecules dimethoxymethane and tetrahydrofuran. The resulting kinetic mechanism was capable of describing results from shock tube, rapid compression machine, and jet stirred reactor reasonably well .…”

Section: Cool Flames and Engine Knockmentioning

confidence: 99%

Key Chemical Kinetic Steps in Reaction Mechanisms for Fuels from Biomass: A Perspective

2021

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Detailed chemical kinetic modeling has been a significant part of combustion research since the entry of the computer into the research community. For most of that time, fuels have largely been provided from petrochemicals, and the combustion chemistry that was developed reflected that source of fuels. However, renewable fuels from biomass have always made important contributions as fuel sources. Current trends show that renewable fuels are gaining an even more important role as fuel sources, and chemical kinetic modeling of those fuels is playing an essential role in these advances. Interactions between fuels research and chemical kinetic modeling are discussed in this paper, with emphasis on the close and continuous coupling between them. In many cases, new fuels from biomass have structural or compositional features never before seen in real fuels, so entirely new reaction mechanisms are required.

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“…The cluster research involves the production pathways from biomass, CO 2 , and H 2 to fuels as well as the usage of these fuels in internal combustion engines and the corresponding exhaust gas aftertreatment [2][3][4]. A variety of different promising fuels for compression and spark ignition engines were identified and investigated for their suitability [5][6][7][8][9][10][11][12].…”

Section: Introductionmentioning

confidence: 99%

Sorption and Reaction of Biomass Derived HC Blends and Their Constituents on a Commercial Pt–Pd/Al2O3 Oxidation Catalyst

et al. 2021

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Within the Research Cluster of Excellence “The Fuel Science Center” at RWTH Aachen University, the production and application of new fuels from bio-based carbon feedstocks and CO2 with hydrogen from renewable electricity generation is being investigated. In this study, the storage and oxidation of ethanol, 1-butanol, 2-butanone, cyclopentanone, and cyclopentane as well as two blends thereof on a series production Pt–Pd/Al2O3 oxidation catalyst were investigated. Hydrocarbon (HC) storage and temperature-programmed surface reaction (TPSR) experiments were carried out to analyze their adsorption and desorption behavior. In addition, the individual HCs and both blends were investigated using Diffuse Reflectance Infrared Fourier Transform Spectroscopy (TP-DRIFTS). In general, all oxygenated HCs are adsorbed more strongly than cyclopentane due to their higher polarity. Interestingly, it could be observed that the two different blends [blend 1: ethanol (50 mol %), 2-butanone (21 mol %), cyclopentanone (14 mol %) and cyclopentane (15 mol %); blend 2: 1-butanol (45 mol %), ethanol (29 mol %) and cyclopentane (27 mol %)] exhibit a different storage behavior compared to the single hydrocarbons. It was shown that the presence of 1-butanol and cyclopentane in blend 2 strongly inhibits the oxidation of ethanol. As a result, the ethanol light-off temperature was increased by at least 100 K. A difference was also found in the storage behavior of cyclopentane. While no significant storage could be detected in the pure compound experiment, the experiments with both mixtures showed a larger amount stored. The presence of adsorbed species of the hydrocarbons and their corresponding reaction products has been demonstrated and gives an insight into the storage mechanism of blends. Graphic Abstract

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An experimental and kinetic modeling study on the oxidation of 1,3-dioxolane

Cited by 30 publications

References 37 publications

Bioderived ether design for low emission and high reactivity transport fuels

Bioderived ether design for low emission and high reactivity transport fuels

Key Chemical Kinetic Steps in Reaction Mechanisms for Fuels from Biomass: A Perspective

Sorption and Reaction of Biomass Derived HC Blends and Their Constituents on a Commercial Pt–Pd/Al2O3 Oxidation Catalyst

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