Testing the validity of a mechanism describing the oxidation of binary n-heptane/toluene mixtures at engine operating conditions

Malliotakis, Zisis; Banyon, Colin; Zhang, Kuiwen; Wagnon, Scott W.; Henriquez, Jose Juan Rodriguez; Vourliotakis, George; Keramiotis, Christos; Founti, M.; Mauß, Fabian; Pitz, William J.; Curran, Henry J.

doi:10.1016/j.combustflame.2018.10.024

Cited by 14 publications

(2 citation statements)

References 40 publications

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“…The breakdown of the number of species and reactions from different sub-mechanisms is shown in Table . The MFG mechanism has been validated against JSR speciation and ignition delay data of pure 3-MP/oxidizer, tetralin/oxidizer mixtures. − The MFG mechanism has also been validated against ignition delays of binary blends of 3-MP/tetralin. Such extensive validations of the FGX-KAUST and MFG mechanisms provide confidence in reactivity trends and kinetic inferences drawn from the simulations conducted herein.…”

Section: Kinetic Model Developmentmentioning

confidence: 99%

Probing the Chemical Kinetics of Minimalist Functional Group Gasoline Surrogates

et al. 2021

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Surrogate mixtures are routinely used for understanding gasoline fuel combustion in engine simulations. The general trend in surrogate formulation has been to increase the number of fuel components in a mixture to better emulate real fuel properties. Recently, a new surrogate design strategy based on functional group analysis of real gasolines was proposed using a minimal number of species [minimalist functional group (MFG)approach]. MFG surrogates (having just one or two components) could experimentally capture the ignition delay time (IDT), threshold sooting index, and smoke point of different gasoline fuels with hundreds of components. However, other combustion characteristics were not explored, and kinetic modeling of MFG surrogates was not reported. These aspects are addressed in this paper, where the combustion behavior of MFG surrogates for various gasolines was assessed by simulating IDT, jet-stirred reactor oxidation, and premixed laminar flame speeds using chemical kinetic modeling. MFG simulations were compared with experimental data of the real gasolines as well as with the more complex multicomponent (five to nine species) surrogates. This study reveals that binary MFG surrogate mixtures are capable of accurately simulating the combustion behavior of more complex gasoline fuels with hundreds of components.

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Section: Kinetic Model Developmentmentioning

confidence: 99%

Probing the Chemical Kinetics of Minimalist Functional Group Gasoline Surrogates

et al. 2021

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“…Later, Hartmann et al [25] employed the HPST experiment to prove the toluene inhibitory effect on autoignition in a low-temperature environment by adding toluene to n-heptane, and they explained the nonlinear effects on the IDT of n-heptane/toluene mixtures. In addition, Di Sante [26] obtained the n-heptane chemical properties that dominated the toluene/n-heptane mixture when the toluene content was low through a rapid compression machine (RCM) experiment, while the effect of toluene content change on IDT was not significant when the temperature was higher than 800 K. Malliotakis et al [27] combined HPST and RCM experiments to study the variation of n-heptane/toluene mixtures IDT with toluene content at different pressures and equivalence ratios using reaction paths and sensitivity analysis (SA) methods, and they also described the key aspects of toluene oxidation and explained its characteristics as reaction inhibition. Besides, Hernandez et al [28] adopted 50% n-heptane/50% toluene as DSF to conduct an autoignition experiment in a single-cylinder engine and proved that toluene eliminated numerous active groups through the dehydrogenation reaction of OH radical at low temperatures, which remarkably prolonged the IDT.…”

Section: Introductionmentioning

confidence: 99%

Effects of High-Concentration CO2 on Ignition Delay Time of 70% n-Heptane/30% Toluene Mixtures

et al. 2022

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In order to research the high-concentration CO2 effects on ignition delay time (IDT) of diesel surrogate fuel (70% n-heptane/30% toluene), a carbon dioxide effect (CDE) model is established, which considers fuel and ambient gas concentration, density, and temperature influence on autoignition under CO2/O2 atmosphere. Firstly, a chemical model of n-heptane/toluene is established, and the coupling, reduction, and simulation processes are carried out in chemical kinetic software with the IDT as the target parameter. Secondly, a constant volume combustion chamber (CVCC) visualization platform is built by incorporating a high-speed camera system and different working conditions are set in the CO2 volume fraction range (40%-70%) at 3.0 MPa and 850 K for an autoignition experiment. Thirdly, experiment and simulation results are discussed in air, 60% CO2/40% O2, 50% CO2/50% O2, and 40% CO2/60% O2 atmospheres, including the IDT, CO2 effects, temperature sensitivity, and OH radical rate of production (ROP). The results show that the CDE model well predicts the 70% n-heptane/30% toluene IDT under the CO2/O2 atmosphere and the average error in 60% CO2/40% O2 atmosphere is 5.29%. Besides, when the CO2 volume fraction increases from 40% to 60%, the CO2 thermal effect plays a leading role in the IDT prolongation and the OH radical ROP peak of R4 (O+H2O⟶2OH) decreases by 180%.

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Autoignition study of iso-cetane/tetralin blends at low temperature

Wang

Kukkadapu

Fang

et al. 2021

Combustion and Flame

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Testing the validity of a mechanism describing the oxidation of binary n-heptane/toluene mixtures at engine operating conditions

Cited by 14 publications

References 40 publications

Probing the Chemical Kinetics of Minimalist Functional Group Gasoline Surrogates

Probing the Chemical Kinetics of Minimalist Functional Group Gasoline Surrogates

Effects of High-Concentration CO2 on Ignition Delay Time of 70% n-Heptane/30% Toluene Mixtures

Autoignition study of iso-cetane/tetralin blends at low temperature

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