High-pressure ignition delay time measurements of a four-component gasoline surrogate and its high-level blends with ethanol and methyl acetate

Cooper, Sean P.; Mathieu, Olivier; Schoegl, Ingmar; Petersen, Eric L.

doi:10.1016/j.fuel.2020.118016

Cited by 21 publications

(22 citation statements)

References 28 publications

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“…Particularly, what was seen is a dependency on the pressure that was about twice that of the equivalence ratio. Interestingly, the pressure, equivalence ratio, and temperature dependencies shown for isopropanol were remarkably similar to those found previously for gasoline surrogates, suggesting comparable 0-D ignition behavior [39]. Although spark-ignition engines typically operate at higher pressures and with undiluted fuel-air mixtures, these findings aid modeling efforts for such engines, specifically with regard to tuning the chemical kinetics of isopropanol at high temperatures.…”

Section: Discussionsupporting

confidence: 78%

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An Experimental Kinetics Study of Isopropanol Pyrolysis and Oxidation behind Reflected Shock Waves

et al. 2021

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Isopropanol has potential as a future bio-derived fuel and is a promising substitute for ethanol in gasoline blends. Even so, little has been done in terms of high-temperature chemical kinetic speciation studies of this molecule. To this end, experiments were conducted in a shock tube using simultaneous CO and H2O laser absorption measurements. Water and CO formation during isopropanol pyrolysis was also examined at temperatures between 1127 and 2162 K at an average pressure of 1.42 atm. Species profiles were collected at temperatures between 1332 and 1728 K and at an average pressure of 1.26 atm for equivalence ratios of 0.5, 1.0, and 2.0 in highly diluted mixtures of 20% helium and 79.5% argon. Species profiles were also compared to four modern C3 alcohol mechanisms, including the impact of recent rate constant measurements. The Li et al. (2019) and Saggese et al. (2021) models both best predict CO and water production under pyrolysis conditions, while the AramcoMech 3.0 and Capriolo and Konnov models better predict the oxidation experimental profiles. Additionally, previous studies have collected ignition delay time (τign) data for isopropanol but are limited to low pressures in highly dilute mixtures. Therefore, real fuel–air experiments were conducted in a heated shock tube with isopropanol for stoichiometric and lean conditions at 10 and 25 atm between 942 and 1428 K. Comparisons to previous experimental results highlight the need for real fuel–air experiments and proper interpretation of shock-tube data. The AramcoMech 3.0 model over predicts τign values, while the Li et al. model severely under predicts τign. The models by Capriolo and Konnov and Saggese et al. show good agreement with experimental τign values. A sensitivity analysis using these two models highlights the underlying chemistry for isopropanol combustion at 25 atm. Additionally, modifying the Li et al. model with a recently measured reaction rate shows improvement in the model’s ability to predict CO and water profiles during dilute oxidation. Finally, a regression analysis was performed to quantify τign results from this study.

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Section: Discussionsupporting

confidence: 78%

“…However, due to the large inner diameter of the HPST, nonideal effects are minimized, particularly the post-reflected-shock pressure rise (dP*/dt) [37]. Further details on the heating system and HPST have been provided previously [38,39].…”

Section: Shock Tubesmentioning

confidence: 99%

An Experimental Kinetics Study of Isopropanol Pyrolysis and Oxidation behind Reflected Shock Waves

et al. 2021

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“…1 Naturally, ethanol has been the main focus of many investigations as it currently occupies, at minimum, 10% by liquid volume of the United States gasoline blends. [2][3][4][5] However, as automobile manufacturers continue to develop smaller, turbocharged engines as well as develop and implement novel engine technologies, different fuels will be required for the most effective utilization of these new technologies. 6 In cooptimizing engine and fuel design, the knowledge of both physical and combustion properties of the fuel are needed.…”

Section: Introductionmentioning

confidence: 99%

Isopropanol dehydration reaction rate kinetics measurement using H₂O time histories

Cooper

Mulvihill

Mathieu

et al. 2020

Int J of Chemical Kinetics

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H 2 O formation during thermal decomposition of isopropanol was measured behind reflected shock waves at temperatures ranging from 1127 to 1621 K at an average pressure of 1.42 atm using a laser absorption technique. Of the five modern chemical kinetics models used to compare the H 2 O time histories, the model from Li et al (Combust. Flame 2019;207:171-185) showed the best overall agreement. Sensitivity and rate of production analyses using the Li et al model (as well as those from AramcoMech 3.0, CRECK, and Togbe et al (Energy Fuel. 2011;25:676-683)) showed unimolecular dehydration of isopropanol, iC 3 H 7 OH ⇌ H 2 O + C 3 H 6 (R1), is nearly the sole reaction controlling H 2 O production at early times, allowing for an a priori measurement of the forward rate constant k 1. The Arrhenius expression k 1 (s-1) = 2.60 × 10 13 exp(−31 120 K/T) was determined to represent best the data from this study. According to the models and previous experimental investigations, the pressure investigated is well within the high-pressure limit (HPL) for this reaction. Additional, higher-pressure experiments also confirmed the HPL assumption. An uncertainty analysis was performed by varying secondary reactions within their uncertainties and examining their effect on the overall prediction, establishing an uncertainty within ±20% for all but the highest temperature cases, which have a maximum uncertainty of ±40%. Experiments conducted with a radical trapper, toluene, showed little influence from radical chemistry, suggesting this estimated uncertainty is fairly conservative. Experimental data from Heyne et al (Z Phys Chem. 2015;229:881-907) were found to be in good agreement with the rate measurements from this study and, therefore, a second Arrhenius expression, k 1 (s-1) = 2.11 × 10 13 exp(−30 820 K/T), was found to represent both datasets well. This second expression has a larger temperature range of 976-1621 K. The present study provides the first high-temperature data collected for this reaction, adding to the limited data available for isopropanol in the literature.

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“…Indeed, alkenes are present, with a proportion between 10% 12 and 20%, 13,14 in both American and European types of gasoline, and they are also used in surrogate-fuel research studies. [15][16][17][18] Their octane number is often higher than their alkane counterpart, which contributes positively to preventing auto-ignition (knock) in engines. 19 However, they can also increase sooting tendency in engines.…”

Section: Introductionmentioning

confidence: 99%

“…Even more important, new applications have been appearing where the olefin species represent the primary fuel for the system of interest. Indeed, alkenes are present, with a proportion between 10% 12 and 20%, 13,14 in both American and European types of gasoline, and they are also used in surrogate‐fuel research studies 15–18 . Their octane number is often higher than their alkane counterpart, which contributes positively to preventing auto‐ignition (knock) in engines 19 .…”

Section: Introductionmentioning

confidence: 99%

Shock‐tube spectroscopic water measurements and detailed kinetics modeling of 1‐pentene and 3‐methyl‐1‐butene

Grégoire

Westbrook

Alturaifi

et al. 2020

Int J of Chemical Kinetics

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To understand the effects of the chemical structure of two C 5 alkene isomers on their combustion properties, and to highlight the major chemical reactions occurring during their high-temperature oxidation, water time histories were measured behind reflected shock waves for the oxidation of 1-pentene (C 5 H 10-1) and 3-methyl-1-butene (3M1B) in 99.5% Ar. The experiments were carried out at three different equivalence ratios (φ = 0.5, 1.0, and 2.0) at pressures and temperatures ranging from 1.29 to 1.47 atm and 1 331 to 1 877 K, respectively. The H 2 O quantification extends the database for 1-pentene and provides new insights for 3M1B. These unique results were used to validate and to develop a new detailed kinetics model. Numerical predictions are presented, and the new model was able to capture the results with suitable accuracy, with 3M1B being notably more reactive than C 5 H 10-1. Sensitivity and rate-of-production analyses were performed to help explain the results. Under the present conditions, the reactivity is rapidly initiated by molecular dissociation of a fraction of the pentene isomers. The initiation phase then induces H-atom abstraction by active radicals (H, OH, O, HO 2 , and CH 3) to first produce alkenyl C 5 H 9 radicals (or an alkyl radical and an alkenyl radical by breaking a C─C bond) and subsequent, smaller fragments. The difference in terms of reactivity between the isomers is essentially due to the fact that 3M1B has one particularly weak tertiary allylic C─H bond, which allows for fast H-atom abstraction compared with 1-pentene.

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High-pressure ignition delay time measurements of a four-component gasoline surrogate and its high-level blends with ethanol and methyl acetate

Cited by 21 publications

References 28 publications

An Experimental Kinetics Study of Isopropanol Pyrolysis and Oxidation behind Reflected Shock Waves

An Experimental Kinetics Study of Isopropanol Pyrolysis and Oxidation behind Reflected Shock Waves

Isopropanol dehydration reaction rate kinetics measurement using H₂O time histories

Shock‐tube spectroscopic water measurements and detailed kinetics modeling of 1‐pentene and 3‐methyl‐1‐butene

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High-pressure ignition delay time measurements of a four-component gasoline surrogate and its high-level blends with ethanol and methyl acetate

Cited by 21 publications

References 28 publications

An Experimental Kinetics Study of Isopropanol Pyrolysis and Oxidation behind Reflected Shock Waves

An Experimental Kinetics Study of Isopropanol Pyrolysis and Oxidation behind Reflected Shock Waves

Isopropanol dehydration reaction rate kinetics measurement using H2O time histories

Shock‐tube spectroscopic water measurements and detailed kinetics modeling of 1‐pentene and 3‐methyl‐1‐butene

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Product

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Isopropanol dehydration reaction rate kinetics measurement using H₂O time histories