Shock-Tube Measurements and Kinetic Modeling Study of Methyl Propanoate Ignition

Zhang, Zihang; Hu, Erjiang; Pan, Lun; Chen, Yizhen; Gong, Jing; Huang, Zuohua

doi:10.1021/ef501527z

Cited by 46 publications

(61 citation statements)

References 43 publications

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“…Unfortunately, kinetic studies for MP remain scarce. Recently, the ignition of MP was studied using reflected shock waves [13] , and the results were compared with existing models developed from similarity rules of molecular structures. Moreover, laminar flame speeds of MP were measured at atmospheric pressure [14] and MP low-pressure flame studies were also reported [15] .…”

Section: Introductionmentioning

confidence: 99%

Contributions to improving small ester combustion chemistry: Theory, model and experiments

Felsmann

Zhao

Wang

et al. 2017

Proceedings of the Combustion Institute

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Biodiesel combustion models demand detailed understanding of the reactions undertaken by the ester functional group in the molecule. Investigations of the chemistry of small methyl esters can contribute to this goal. We have thus chosen methyl propanonate (MP) as a representative ester molecule in a study combining theory, model, and experiments. As an advantage, its reactions are also amenable to high-level theoretical calculations. Based on recent theoretical calculations , a new kinetics model for small ester combustion was developed and validated. New experimental results were obtained here in an extensive range of conditions, including full speciation in laminar low-pressure flames at two different stoichiometries ( φ = 0.8 and 1.5) using electron ionization (EI) molecular-beam mass spectrometry (MBMS) and flame speed measurements in a spherical confined chamber (1-6 atm). Comparison of the experimental data to the present model shows overall improved performance. Some specific new reaction pathways to form methanol, methylketene, methyl acetate, and acetic acid from the fuel radicals were identified and will permit more detailed insights into the combustion properties of methyl propanoate.

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Section: Introductionmentioning

confidence: 99%

Contributions to improving small ester combustion chemistry: Theory, model and experiments

Felsmann

Zhao

Wang

et al. 2017

Proceedings of the Combustion Institute

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“…The ignition delay times for MP and MA are compared with predictions of five kinetic models in Figures 5 and 6. The models considered include MP models from Zhao et al 37 (98 species and 479 reactions), Zhang et al 32 (318 species and 1 668 reactions), and Felsmann et al 36 (128 species and 934 reactions) and MA models from Bennadji et al 52 (103 species and 826 reactions) and Grana et al 53 (402 species and 16 118 reactions). Ignition delay time calculations were carried out in Ansys Chemkin Pro 58 under an adiabatic constant volume constraint, a suitable boundary condition for ignition delay times of 1‐2 ms or shorter 59 …”

Section: Resultsmentioning

confidence: 99%

“…Kinetic studies, both experimental and modeling, have been reported on several model small esters, including: methyl formate, 25‐28 methyl acetate, 27‐30 methyl propanoate (MP), 31‐41 and methyl butanoate 28,42‐51 . There have been relatively fewer studies for small unsaturated esters, including only two studies, 52,53 to our knowledge, for the unsaturated methyl acrylate (MA), which has similar structure to MP but with a double bond in the carbon chain.…”

Section: Introductionmentioning

confidence: 99%

“…Akih‐Kumgeh and Bergthorson 39 first reported shock tube ignition delay times for MP, in a comparative study of methyl formate, methyl acetate, MP, and methyl butanoate, reporting on the relative differences in ignition delay for these four species and explaining the differences via the bond dissociation energies (BDEs) for the four species and their control over unimolecular dissociation and H‐atom abstraction initiation reactions. Zhang et al 32 measured ignition delay times for MP in a shock tube and also proposed a kinetic model for MP that was validated against their ignition delay times, pyrolysis data, 37 and laminar flame speeds 33 . Most recently, Jouzdani et al 38 measured shock tube ignition delay times for both pure MP and blends of methane with MP.…”

Section: Introductionmentioning

confidence: 99%

“…There are several kinetic models available in the literature for MP including comprehensive models from Zhao et al, 37 Zhang et al, 32 and Felsmann et al, 36 which are examined here. These models are all built on chemistries previously developed in the literature for small hydrocarbons and alkyl esters and implement improvements for MP chemistry based on quantum chemistry predictions for rate coefficients.…”

Section: Introductionmentioning

confidence: 99%

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Shock tube ignition delay time measurements for methyl propanoate and methyl acrylate: Influence of saturation on small methyl ester high‐temperature reactivity

Wang

Oehlschlaeger

2020

Int J of Chemical Kinetics

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We report ignition delay time measurements for methyl propanoate (MP) and methyl acrylate (MA), carried out in a high‐pressure shock tube. Experiments were performed behind reflected shock waves across a temperature range of 989‐1 367 K, for fuel‐air mixtures at equivalence ratios of ϕ = 0.5, 1.0, and 2.0, and nominal pressures of 1 and 4 MPa. Ignition delay times were found to decrease with increasing temperature, equivalence ratio, and pressure, and are well described with correlations involving Arrhenius temperature dependence and power‐law dependence on equivalence ratio and pressure. Ignition delay times are compared with model predictions from literature kinetic models, with the models of Zhang et al (Energy & Fuels 2014; 28(11): 7194‐7202) and Bennadji et al (International Journal of Chemical Kinetics 2011; 43(4): 204‐218.) in good agreement with measured ignition delay times for MP and MA, respectively. Kinetic sensitivity analysis shows that the reactions most important for modeling ignition fall into two categories: initiation reactions (ie, decomposition and H‐atom abstraction) and C0‐C1 chemistry controlling the pool of small radicals. The unsaturated MA was observed to have lower reactivity than MP, due to its greater bond strengths for C─C and C─H bonds, resulting in slower rates for initiation reactions.

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Ignition delay and chemical–kinetic modeling of undiluted mixtures in a high‐pressure shock tube: Nonideal effects and comparative uncertainty analysis

Zander

Vinkeloe

Djordjevic

2021

Int J of Chemical Kinetics

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High-pressure shock tube ignition delay data are essential for fuel characterization and for the validation and optimization of chemical-kinetic models. Therefore, it is crucial that realistic measurement conditions are considered in modeling. Furthermore, an accurate uncertainty quantification for experimental data is the basis for evaluation of the predictive reliability of chemical-kinetic models. Several measurement aspects are investigated to improve the interpretation of measurement results: (1) A new approach for integrating the nonideal pressure rise into chemical-kinetic modeling based on a correlation to measurement data is introduced, which enables the determination at each condition and fuel-air mixture individually with minimal effort. (2) A semiempirical model for available test times of reactive mixtures is introduced, which is based on measurement data of nonreactive mixtures. It allows for a priori prediction of test times and provides experimental limits to support the measurement. (3) A literature review shows that different uncertainty sources are considered in ignition delay time uncertainty analysis. A comparative analysis is conducted to investigate the significance of different uncertainty sources for test temperature and ignition delay time. The analysis of ignition delay time uncertainty indicates that for fuels with negative temperature coefficient behavior a comprehensive uncertainty analysis has to be conducted to accurately estimate measurement uncertainty in the intermediate temperature range. Additionally, ignition delay times of dimethyl ether-air mixtures are measured at pressures of 8, 12, and 35 bar and at equivalence ratios of 0.5, 1.0, and 2.0. Furthermore, the data on first-stage ignition delay are rather scarce and have therefore been recorded additionally. The new approach of integrating the nonideal pressure rise into modeling and the comprehensive uncertainty analysis supports the interpretation of measurement data, such that the prediction capabilities of chemical-kinetic models can be evaluated thoroughly. List of abbreviations: DME, dimethyl ether; IDT, ignition delay time; ISW, incident shock wave; NTC, negative temperature coefficient; RSS, root sum of squares This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.

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Shock-Tube Measurements and Kinetic Modeling Study of Methyl Propanoate Ignition

Cited by 46 publications

References 43 publications

Contributions to improving small ester combustion chemistry: Theory, model and experiments

Contributions to improving small ester combustion chemistry: Theory, model and experiments

Shock tube ignition delay time measurements for methyl propanoate and methyl acrylate: Influence of saturation on small methyl ester high‐temperature reactivity

Ignition delay and chemical–kinetic modeling of undiluted mixtures in a high‐pressure shock tube: Nonideal effects and comparative uncertainty analysis

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