A quantum chemical and kinetics modeling study on the autoignition mechanism of diethyl ether

Sakai, Yasuyuki; Herzler, Jürgen; Werler, Marc; Schulz, Christof; Fikri, Mustapha

doi:10.1016/j.proci.2016.06.037

Cited by 57 publications

(120 citation statements)

References 22 publications

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“…Recent DEE models [14][15][16][17] cannot satisfactorily reproduce the present experimental data. To contribute to the interpretation of this data, we have therefore attempted to develop a new LT oxidation sub-mechanism of DEE.…”

Section: Model Development and Simulation Methodscontrasting

confidence: 77%

“…Only main features are presented here. The addition of O2 to the fuel radicals (first O2 addition) is the first step in the LT chain-branching process to form ethoxyethylperoxy radicals (ROO); the rate coefficients of this reaction class were determined using the original kinetic data (including thermochemistry) proposed by Sakai et al [14], expecting thus a good consistency with the original source. The order of magnitude of these rate coefficients is in the range of those proposed for DME and n-pentane chemistry (compare the core mechanism).…”

Section: Model Development and Simulation Methodsmentioning

confidence: 99%

“…Rate coefficients of reactions in path iii were estimated mainly based on rate rules [25]. These reaction classes were not included in the DEE literature models [14][15][16][17].…”

Section: Model Development and Simulation Methodsmentioning

confidence: 99%

“…Recently, IDTs of DEE were measured [4] in a rapid compression machine at 253-1317 kPa for various equivalence ratios. Moreover, the LT oxidation of DEE was increasingly investigated by model predictions [14][15][16][17]. Sakai et al [14] developed a model including LT reactions using rate coefficients calculated in their previous work [18] for unimolecular reactions derived from the first O2 addition, whereas rate coefficients for reactions from second O2 addition were estimated by analogy to those of the first O2 addition or to those of species with similar structures.…”

Section: Introductionmentioning

confidence: 99%

“…Hu et al [15] used this LT reaction subset in their model without modification. Tang et al [16] improved a model of Yasunaga et al [3] by mostly including important LT reactions proposed in [14,18]. Independently, Eble et al [17] proposed a model using kinetic data empirically estimated or based on dimethyl ether reactions.…”

Section: Introductionmentioning

confidence: 99%

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Low-temperature gas-phase oxidation of diethyl ether: Fuel reactivity and fuel-specific products

Tran

Herbinet

et al. 2019

Proceedings of the Combustion Institute

144

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Diethyl ether (DEE) has been recently suggested as a potential biofuel for compression-ignition engines that are known to be significantly controlled by low-temperature (LT) chemistry. However, the LT oxidation of DEE has not fully been understood in term of the formation of LT fuel-specific products. We have thus studied the oxidation of DEE by examining detailed profiles of its oxidation products under LT conditions (400-1100 K). To this end, we have used a dedicated experimental setup including a nearly-atmospheric jet-stirred reactor (JSR) coupled to online gas chromatography (GC). The experiments were complemented by measurements made with a JSR coupled to tunable synchrotron vacuum ultraviolet (SVUV) photoionization (PI) molecular-beam mass spectrometry (MBMS) for a cross-validation of the identification of important LT species. Experimental results indicate that DEE is very reactive; it starts to react around 425 K. DEE exhibits an unusual oxidation behavior with two negative temperature coefficient (NTC) zones in the JSR study. Because of this two-NTC observation, additional experiments were performed with a plug flow reactor (PFR) combined with electron ionization (EI)-MBMS, confirming this behavior in the two types of reactor. Moreover, about 20 oxidation species in C1-C4 range were detected with several intermediates containing 2-3 O-atoms. Acetic acid is found to peak at 525 K with a very large amount, suggesting that it is a key species in the early stage of DEE's LT oxidation. Possible DEE-consumption paths leading to acetic acid formation could play an important role in the oxidation mechanism of DEE. A new model is proposed based on the present experimental observations to include new primary LT reaction paths. The model reproduces the experimental phenomena quite well and enhances the understanding of the two-NTC-zone occurrence and of intermediates containing 2-3 O-atoms during the LT oxidation of DEE.

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Section: Model Development and Simulation Methodscontrasting

confidence: 77%

Section: Model Development and Simulation Methodsmentioning

confidence: 99%

“…Rate coefficients of reactions in path iii were estimated mainly based on rate rules [25]. These reaction classes were not included in the DEE literature models [14][15][16][17].…”

Section: Model Development and Simulation Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Low-temperature gas-phase oxidation of diethyl ether: Fuel reactivity and fuel-specific products

Tran

Herbinet

et al. 2019

Proceedings of the Combustion Institute

144

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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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Advances in the Use of Ethers and Alcohols as Additives for Improving Biofuel Properties for SI Engines

Sanni

Oni

2022

Energy, Environment, and Sustainability

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A quantum chemical and kinetics modeling study on the autoignition mechanism of diethyl ether

Cited by 57 publications

References 22 publications

Low-temperature gas-phase oxidation of diethyl ether: Fuel reactivity and fuel-specific products

Low-temperature gas-phase oxidation of diethyl ether: Fuel reactivity and fuel-specific products

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

Advances in the Use of Ethers and Alcohols as Additives for Improving Biofuel Properties for SI Engines

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