Experimental and Modeling Study of Methyl trans-3-Hexenoate Autoignition

Abstract

This work presents the results of an experimental and computational study of methyl trans-3-hexenoate autoignition. Experimental autoignition studies were conducted using the University of Michigan rapid compression facility. Pressure time histories were used to determine ignition delay times as a function of test gas composition and experimental conditions. The fuel/oxygen equivalence ratio and dilution level were ϕ = 0.3 and inert/O 2 = 3.76 (mole basis). End of compression conditions targeted an average pressure of 10.5 atm and temperatures ranging from 884 to 1085 K. A correlation in Arrhenius form was developed by regression analysis of the experimental data, where the ignition delay time is τ ign (ms) = 1.4 × 10 −6 exp[30 100/(R̅ (cal mol −1 K −1 ) T)] with a R 2 value of 0.99. Gas-sampling experiments were also conducted to measure stable intermediates formed during autoignition. A detailed reaction mechanism was developed and model predictions were compared to the experimental data. While ignition delay time predictions are in excellent agreement with the experimental data, the speciation results highlight uncertainties in the reaction chemistry of unsaturated esters and small hydrocarbon intermediates.

Advances in rapid compression machine studies of low- and intermediate-temperature autoignition phenomena

“…Speciation studies at ULST have applied gas sampling to RCM ignition studies covering a wide range of fuel structures including: normal alkanes and alkenes [80,81,84,[221][222][223], saturated and unsaturated cyclic alkanes [83], alkyl cycloparaffins [224], alkyl-substituted aromatics [225] and methyl esters [226]. At the University of Michigan, the approach of using small gas samples has been developed and applied to a range of fuels including alkanes [227][228][229], alcohols [217,228], and esters [230][231][232] Exhaust gas analyzers provide another means to measure the products of combustion (CO, CO2, NOx, UHCs, etc.) and have been used to quantify combustion efficiency in RCM fuel studies [234] and to measure NOx production [189,234,235].…”

Methyl-3-hexenoate combustion chemistry: Experimental study and numerical kinetic simulation

“…1). However, the studies of its combustion chemistry are fairly scarce [21,22]. Zhang et al [21] studied the oxidation of methyl-3-hexenoate (mhx3d) in a JSR at 10 atm for 3 different equivalence ratios and used these data to validate a new chemical kinetic mechanism based on their previous studies of methyl hexanoate.…”

“…A careful refinement of the mechanism provided a very good agreement between experiments and simulations for many intermediate species measured in these conditions. Autoignition of mhx3d at fuel-lean conditions and at 10.5 atm was studied by Wagnon et al [22] using a rapid compression machine (RCM). Simulations were performed with a new mechanism based on Herbinet et al [12] and the mechanism of Zhang et al [21].…”

“…This work represents a continuation in the development of a detailed kinetic mechanism for combustion and oxidation of methyl-3-hexenoate (mhx3d) to achieve a better understanding of combustion chemistry of unsaturated esters. As seen from the literature survey provided above, only experimental data on mhx3d oxidation and autoignition at about 10 atm [21,22] are currently available. Further refinement of the chemical kinetic model for mhx3d combustion needs a more extended experimental database.…”

Chemical Kinetic Influences of Alkyl Chain Structure on the High Pressure and Temperature Oxidation of a Representative Unsaturated Biodiesel: Methyl Nonenoate

“…Gaïl et al 35 Recently, Zhang et al 38 conducted experiments with methyl trans-3-hexenoate (MHX3D) using a JSR in the 560−1200 K temperature range, ∼1 MPa, and a residence time of 0.7 s. They developed a chemical kinetic model capable of capturing the magnitudes of the major stable intermediates measured with gas chromatographic analysis. Most recently, Wagnon et al, 39 studied the autoignition behavior of methyl trans-3-hexeneoate along with gas sampling and speciation analysis using a rapid compression machine (RCM). They developed a chemical kinetic model based on the previous work of Herbinet et al,33 where this model, and the models from Zhang et al, were used to interpret their results.…”