Experimental and kinetic modeling study of diethyl ether flames

Tran, Luc-Sy; Pieper, Julia; Carstensen, Hans-Heinrich; Zhao, Hao; Graf, Isabelle; Ju, Yiguang; Qi, Fei; Kohse‐Höinghaus, Katharina

doi:10.1016/j.proci.2016.06.087

Cited by 56 publications

(43 citation statements)

References 26 publications

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“…The simulations of our experimental results are shown in Figures 1 to 3 when using the model of Tran et al [5] and 2, S1 and S2 (in Supplementary Material) when using model of Yasunaga et al [7]. The agreement between our experiments and simulations using both models are satisfactory for the prediction of DEE conversion and most product formation.…”

Section: Carbon Monoxide Methanesupporting

confidence: 69%

“…However, the most recent model does not always lead to significant modeling improvements. Both models reproduce well the decrease of reactivity with pressure at a given temperature, with the model of Tran et al [5] predicting better the extent of this decrease than the model of Yasunaga et al [7]. The 2010 model simulates well the steady increase of reactivity when increasing DEE inlet mole fraction at a given temperature (see Figure S1), which is not the case of the model of Tran et al [5] which, as shown in Figure 1, predicts a slight maximum of reactivity for an inlet DEE mole fraction of 2% which is not experimentally observed.…”

Section: Carbon Monoxide Methanesupporting

confidence: 59%

“…The brand new model of Tran et al [5] developed to simulate species profiles obtained in a rich low-pressure laminar flame, and based on a tetrahydrofuran mechanism developed in Nancy [13] which includes a reaction base for C1-C4 unsaturated species, and benzene.…”

Section: Carbon Monoxide Methanementioning

confidence: 99%

“…The agreement between our experiments and simulations using both models are satisfactory for the prediction of DEE conversion and most product formation. While, in the model of Yasunaga et al [7], the rate constants of the reactions specific to DEE were mainly derived from estimations, in the model of Tran et al [5], several of them were obtained using quantum chemistry computation method. However, the most recent model does not always lead to significant modeling improvements.…”

Section: Carbon Monoxide Methanementioning

confidence: 99%

“…DEE can be produced from the catalytic dehydration of ethanol [2] and is easier to use in engine than dimethyl ether since it is liquid under ambient conditions. Due to its promising properties as biofuel, the combustion kinetics of DEE has already been investigated using different experimental devices: burners with laminar premixed flames for flame speed measurements [4] or product analyses [5], a burner with non-premixed flames [6], shock tubes for ignition delay time determinations [7] and [8], a rapid compression machine for ignition delay time measurements [8]. On the other hand, there is only one experimental study about DEE pyrolysis performed in a shock tube [7].…”

Section: Introductionmentioning

confidence: 99%

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Diethyl ether pyrolysis study in a jet-stirred reactor

Vin

Herbinet

Battin‐Leclerc

2016

Journal of Analytical and Applied Pyrolysis

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This paper reports new experimental measurements for the pyrolysis of diethyl ether at temperatures between 600 and 1100 K under dilute conditions. This work was performed using a jet-stirred reactor at pressures from 26.7 kPa (200 Torr) to 107.7 kPa (800 Torr) with dilution in helium, for residence time from 1 to 10 s and an inlet fuel concentration from 1 to 5%. Temperature was the parameter with the largest influence on reactivity. The complete destruction of diethyl ether was observed from 1080 K. A decrease of residence time and pressure also slightly decreased reactivity, but the effect of pressure remained very limited. Major products were carbon monoxide, methane, ethylene and acetaldehyde. Minor products were ethane, acetylene, propane, propene, ethanol, 1,3-butadiene, and benzene. Two literature models including diethyl ether reactions have been used to simulate these results, with in both cases a satisfactory agreement between experiments and simulations for fuel conversion and the formation of most of the products. Simulations using a literature model for the thermal decomposition of diethyl sulfide indicated that in the studied conditions, the sulfur compound would be completely decomposed at a temperature about 100 K lower than the oxygenated reactant.

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Section: Carbon Monoxide Methanesupporting

confidence: 69%

Section: Carbon Monoxide Methanesupporting

confidence: 59%

Section: Carbon Monoxide Methanementioning

confidence: 99%

Section: Carbon Monoxide Methanementioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Diethyl ether pyrolysis study in a jet-stirred reactor

Vin

Herbinet

Battin‐Leclerc

2016

Journal of Analytical and Applied Pyrolysis

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Automatic mechanism generation for the combustion of advanced biofuels: A case study for diethyl ether

Michelbach,

Tomlin

2023

Int J of Chemical Kinetics

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Advanced biofuels have the potential to supplant significant fractions of conventional liquid fossil fuels. However, the range of potential compounds could be wide depending on selected feedstocks and production processes. Not enough is known about the engine relevant behavior of many of these fuels, particularly when used within complex blends. Simulation tools may help to explore the combustion behavior of such blends but rely on robust chemical mechanisms providing accurate predictions of performance targets over large regions of thermochemical space. Tools such as automatic mechanism generation (AMG) may facilitate the generation of suitable mechanisms. Such tools have been commonly applied for the generation of mechanisms describing the oxidation of non‐oxygenated, non‐aromatic hydrocarbons, but the emergence of biofuels adds new challenges due to the presence of functional groups containing oxygen. This study investigates the capabilities of the AMG tool Reaction Mechanism Generator for such a task, using diethyl ether (DEE) as a case study. A methodology for the generation of advanced biofuel mechanisms is proposed and the resultant mechanism is evaluated against literature sourced experimental measurements for ignition delay times, jet‐stirred reactor species concentrations, and flame speeds, over conditions covering φ = 0.5–2.0, P = 1–100 bar, and T = 298–1850 K. The results suggest that AMG tools are capable of rapidly producing accurate models for advanced biofuel components, although considerable upfront input was required. High‐quality fuel specific reaction rates and thermochemistry for oxygenated species were required, as well as a seed mechanism, a thermochemistry library, and an expansion of the reaction family database to include training data for oxygenated compounds. The final DEE mechanism contains 146 species and 4392 reactions and in general, provides more accurate or comparable predictions when compared to literature sourced mechanisms across the investigated target data. The generation of combustion mechanisms for other potential advanced biofuel components could easily capitalize on these database updates reducing the need for future user interventions.

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Systematic study on the hydrogen abstraction reactions from oxygenated compounds by H and HO₂

Oppata,

Shimokuri,

Miyoshi

2024

Int J of Chemical Kinetics

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To extend the rule‐based approach for hydrogen abstraction reactions from oxygenated compounds, a systematic investigation was performed to examine the reactivity of gas‐phase hydrogen abstraction reactions from alkyl groups (methyl and ethyl groups) bound to oxygen atoms in five types of oxygenated compounds (alcohols, ethers, formate esters, acetate esters, and carbonate esters) by H atoms and HO2 radicals comprehensively considering rotational conformers. Quantum chemical calculations were conducted at the CBS‐QB3 level for stationary points. Rate constants were determined employing conventional transition state theory (TST). For hydrogen abstraction reactions by H, the rotational conformer distribution partition function was employed to approximate partition functions, owing to the similarity in vibrational energy‐level structures among conformers. In hydrogen abstraction reactions by HO2, the vibrational structures of transition‐state (TS) conformers varied significantly due to the hydrogen bonding, leading to an inappropriate evaluation of rate constants when using the lowest‐energy conformer as a representative. Therefore, the rate constants were calculated by the multi‐structural TST. It was revealed that the differences in functional groups containing O atoms mainly affect the bond dissociation energies of the C–H bonds and the activation energies of hydrogen abstraction reactions only when the C atoms are adjacent to the O atoms. Additionally, it was found that hydrogen bonds formed in the TSs show minor effect on rate parameters for the overall rate constants, apart from the reduction of the pre‐exponential factors for the H‐abstraction reactions from the methylene position of ethyl groups. The comparison with the rate constants from previous studies showed reasonable results, indicating that the rate constants in this study, which thoroughly consider rotational conformers, can be the current best estimates.

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Experimental and kinetic modeling study of diethyl ether flames

Cited by 56 publications

References 26 publications

Diethyl ether pyrolysis study in a jet-stirred reactor

Diethyl ether pyrolysis study in a jet-stirred reactor

Automatic mechanism generation for the combustion of advanced biofuels: A case study for diethyl ether

Systematic study on the hydrogen abstraction reactions from oxygenated compounds by H and HO₂

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Experimental and kinetic modeling study of diethyl ether flames

Cited by 56 publications

References 26 publications

Diethyl ether pyrolysis study in a jet-stirred reactor

Diethyl ether pyrolysis study in a jet-stirred reactor

Automatic mechanism generation for the combustion of advanced biofuels: A case study for diethyl ether

Systematic study on the hydrogen abstraction reactions from oxygenated compounds by H and HO2

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Product

Resources

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Systematic study on the hydrogen abstraction reactions from oxygenated compounds by H and HO₂