Experimental and chemical kinetic modeling investigation of methyl butanoate as a component of biodiesel surrogate

Lele, Aditya; Vallabhuni, Sonal K.; Moshammer, Kai; Fernandes, Ravi X.; Krishnasamy, Anand; Narayanaswamy, Krithika

doi:10.1016/j.combustflame.2018.06.033

Cited by 28 publications

(16 citation statements)

References 54 publications

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“…51 Kumar et al 51 changed the pre-exponential factors of the two reactions with the largest positive and negative sensitivities to ignition delay in the mechanism used by Hakka et al 50 ; this modified mechanism predicted the ignition delay of MB quite well. Lele et al 52 combined and modified the mechanisms for MB 48 and n-dodecane 59 and the resulting mechanism predicted the ignition delay data well in both shock tubes and RCMs. Both these mechanisms, 51,52 however, have been shown to predict an NTC trend, which does not appear in the experiments, under certain conditions due to the low-temperature reaction paths in the mechanisms.…”

Section: Kinetic Model and Mechanism Modificationmentioning

confidence: 99%

“…Lele et al 52 combined and modified the mechanisms for MB 48 and n-dodecane 59 and the resulting mechanism predicted the ignition delay data well in both shock tubes and RCMs. Both these mechanisms, 51,52 however, have been shown to predict an NTC trend, which does not appear in the experiments, under certain conditions due to the low-temperature reaction paths in the mechanisms. Further investigation is required to understand the reason for this difference, but it is beyond the scope of this study.…”

Section: Kinetic Model and Mechanism Modificationmentioning

confidence: 99%

“…Therefore, MB kinetics have been widely studied. [47][48][49][50][51][52] Gail et al 47 investigated the oxidation of MB using an opposed-flow diffusion flame, a flow reactor (FR), and a jet-stirred reactor (JSR). Dooley et al 48 developed a detailed chemical kinetic model of MB using measured ignition delay data and reported speciation data.…”

Section: Introductionmentioning

confidence: 99%

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Hydrogen effects on ignition delay time of methyl butanoate in a rapid compression machine

Lee

2020

Intl J of Energy Research

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The effect of hydrogen addition on the ignition delay time of methyl butanoate was studied using a rapid compression machine experiment and ANSYS CHEMKIN-PRO 19.0 numerical analysis. The ignition delay was measured under engine-relevant conditions by varying equivalence ratios (0.5 and 1.0), compression pressures (15 and 30 bar), compression temperatures (860-1060 K), and hydrogen mole fractions in the methyl butanoate/hydrogen mixture (0%, 25%, 50%, and 75%). The kinetic mechanism was modified by adding the methyl butanoate mechanism to the NUIG Aramco 3.0 mechanism and modifying the rate parameters of the H-atom abstraction reactions of methyl butanoate. The numerical results obtained using the modified mechanism were in good agreement with the experimental results. The methyl butanoate/hydrogen mixture did not show a negative temperature coefficient characteristic. With hydrogen addition, the ignition delay increased at low temperatures but decreased at high temperatures. The results of the chemical and dilution effect analysis using the imaginary inert H 2 showed that the chemical effects differ depending on the temperature. Most added hydrogen molecules participate in the chain propagation reactions to produce H radicals and consume OH by the reaction H 2 + OH ! H + H 2 O. This, in turn, changes the reactions of other species, such as HO 2 and H 2 O 2. The results of the reaction path analysis for the related species showed that the addition of hydrogen reduced radical reactions at low temperatures, while increasing them at high temperatures.

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Section: Kinetic Model and Mechanism Modificationmentioning

confidence: 99%

Section: Kinetic Model and Mechanism Modificationmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Hydrogen effects on ignition delay time of methyl butanoate in a rapid compression machine

Lee

2020

Intl J of Energy Research

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“…The number of reactions included in kinetic mechanisms, I, has been roughly represented by a linear proportionality to the number of species, K, following the correlation I = 5 K [15]. However, the need of representing wider conditions, together with the inclusion of additional functional groups (e.g., oxygenated species representative of biofuels [43] or hetero atom rings for chemical production [44]) have led to a steeper curve relating these two parameters. Indeed, the implementation of a hierarchical approach makes the detailed kinetic mechanism prone to an undesired increase in size with the increase in molecular weight of the target species.…”

Section: Laminar Burning Velocitymentioning

confidence: 99%

Accidental Combustion Phenomena at Cryogenic Conditions

Pio¹,

Salzano²

2021

Safety

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The presented state of the art can be intended as an overview of the current understandings and the remaining challenges on the phenomenological aspects involving systems operating at ultra-low temperature, which typically characterize the cryogenic fuels, i.e., liquefied natural gas and liquefied hydrogen. To this aim, thermodynamic, kinetic, and technological aspects were included and integrated. Either experimental or numerical techniques currently available for the evaluation of safety parameters and the overall reactivity of systems at cryogenic temperatures were discussed. The main advantages and disadvantages of different alternatives were compared. Theoretical background and suitable models were reported given possible implementation to the analyzed conditions. Attention was paid to models describing peculiar phenomena mainly relevant at cryogenic temperatures (e.g., para-to-ortho transformation and thermal stratification in case of accidental release) as well as critical aspects involving standard phenomena (e.g., ultra-low temperature combustion and evaporation rate).

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“…They modified their previous model 22 which was developed based on the work of Dooley et al 19 to encompass the oxidation of the smaller methyl esters. Lele et al 23 proposed a modified mechanism in 2018, this mechanism was derived from the work of Dooley et al 19 and was merged with a well-validated n-dodecane mechanism. Their revised model was then validated against a wide range of experimental data.…”

Section: Introductionmentioning

confidence: 99%

Effect of Ester Molecular Structure Difference on Its Soot Tendency: A Comparative Study of Methyl Butanoate and Methyl Crotonate

Zhang

Ren

et al. 2021

Energy Fuels

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Due to the existence of an ester group, methyl butanoate (MB) has been a candidate for biodiesel surrogate, while methyl crotonate (MC) has been chosen to represent unsaturated species in biodiesel. In order to have a comprehensive understanding of the effect of ester molecular structure on its oxidation and formation of polycyclic aromatic hydrocarbons (PAHs) and soot, MB and MC have been chosen as test fuels in the present work. Experiments have been performed using an atmospheric laminar flow reactor and a coflow laminar diffusion flame burner. Species profiles during the oxidation process, soot volume fraction data, and transmission electron microscopy (TEM) images of soot have been obtained by using a flow reactor and coflow laminar diffusion flame burner. The reaction pathways of oxidation and PAH formation have been analyzed using a newly developed and validated kinetic model which contains 840 species and 12,851 reactions. MC has a much stronger ability in producing small-molecule unsaturated species that are commonly known as soot precursors and will finally lead to the formation of soot. As for PAH formation, simulation using SENKIN that covers a wide range of conditions has been performed, and a larger amount of PAHs can be observed in a wide range of temperature and equivalent ratios during MC oxidation when compared to MB. Soot volume fraction distribution in MB and MC coflow diffusion flames has been detected using 2D laser-induced incandescence technique, and TEM images of soot particles have also been acquired. The inception and growth of soot particles in MC flame are more obvious than those in MB. From the formation of small-molecule unsaturated species to soot particles, MC shows a stronger soot tendency than MB.

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Experimental and chemical kinetic modeling investigation of methyl butanoate as a component of biodiesel surrogate

Cited by 28 publications

References 54 publications

Hydrogen effects on ignition delay time of methyl butanoate in a rapid compression machine

Hydrogen effects on ignition delay time of methyl butanoate in a rapid compression machine

Accidental Combustion Phenomena at Cryogenic Conditions

Effect of Ester Molecular Structure Difference on Its Soot Tendency: A Comparative Study of Methyl Butanoate and Methyl Crotonate

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