Fuel molecular structure effect on autoignition of highly branched iso-alkanes at low-to-intermediate temperatures: Iso-octane versus iso-dodecane

Fang, Ruozhou; Kukkadapu, Goutham; Wang, Mengyuan; Wagnon, Scott W.; Zhang, Kuiwen; Mehl, Marco; Westbrook, Charles K.; Pitz, William J.; Sung, Chih-Jen

doi:10.1016/j.combustflame.2019.12.037

Cited by 31 publications

(28 citation statements)

References 55 publications

(113 reference statements)

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“…For simulations the reaction mechanism of Atef et al (2017) was employed because it reproduces the NTC behavior of iso-octane combustion well. In addition, simulations were performed with the mechanisms of Bagheri et al (2020), Cai et al (2019), andFang et al (2020) to compare reaction pathways for species that could not be predicted well with the reaction mechanism of Atef et al (2017).…”

Section: Modelingmentioning

confidence: 99%

“…More importantly, the thermochemistry data were updated in the mechanism of Atef et al (2017) based on new group values of Burke et al (2015), while the low-temperature kinetics were updated following suggestions of Bugler et al (2015), including the addition of new alternative isomerization pathways for peroxy hydroperoxide radicals. The detailed chemical kinetic model of Fang et al (2020) contains species up to C 12 and is mainly based on the model of Zhang et al (2019) for alkanes and the C 0 -C 4 base chemistry of Aramco 2.0. The high temperature chemistry has largely been taken from the work of Mehl et al (2011).…”

Section: Modelingmentioning

confidence: 99%

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Experimental Investigation of the Pressure Dependence of Iso-Octane Combustion

et al. 2022

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Iso-octane is frequently used as a surrogate fuel or as a component in primary reference fuel blends when low-temperature combustion strategies in engines are investigated. To develop control strategies for these engines, the reaction kinetics of iso-octane must be known starting from the low temperatures and intermediate pressures before ignition to the high temperatures and pressures of combustion. This work adds new experimental data sets to the validation data for reaction mechanism development by investigating the oxidation of iso-octane in stoichiometric mixtures in a flow reactor at pressures of p = 1, 10, and 20 bar and 473K ≤ T ≤ 973 K. The experimental data are compared to simulations with recent reaction mechanisms [Atef et al., Combustion and Flame 178, (2017), Bagheri et al., Combustion and Flame 212, (2020), Cai et al., Proceedings of the Combustion Institute 37, (2018), Fang et al., Combustion and Flame 214, (2020)]. The comparison between experimental and simulated mole fractions as function of temperature show reasonable agreement for all investigated pressures. In particular, the experimentally observed onset of low-temperature reactivity above a certain pressure, the shift of the negative temperature coefficient (NTC) regime with increasing pressure to higher temperatures, and the acceleration of the high-temperature chemistry are captured well in the simulations. Deviations between experimental and simulated results are discussed in detail for the reactivity of iso-octane and some key intermediates such as 2,2,4,4-tetramethyl-tetrahydrofuran, iso-butene and acetone at low temperatures.

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Section: Modelingmentioning

confidence: 99%

Section: Modelingmentioning

confidence: 99%

Experimental Investigation of the Pressure Dependence of Iso-Octane Combustion

et al. 2022

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“…Two mechanisms (the multicomponent FGX and MFG kinetic models) were built and assembled based on the LLNL surrogate mechanisms of Mehl et al and Issayev et al, which in turn were built hierarchically on the AramcoMech 2.0 mechanism . The FGX multicomponent surrogate mechanism from Mehl et al has been assembled using literature kinetic mechanisms of C 5 H 12 isomers, cyclopentane, 1-hexene, nC 6 H 14 , C 7 H 16 isomers ( n -, 2-metylhexane), iso -octane, and C 7 –C 9 methylated aromatics. − The mechanism has been validated against speciation data, ignition delays, and LFS for pure components in earlier studies. In addition, the surrogate mechanism has also been validated against available binary/ternary/multicomponent mixtures to capture the blending characteristics.…”

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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“…These newly added pathways were proposed by Otten et al [11] based on the experimentally identified reaction products of 2-PE oxidation. Due to the lack of theoretical calculations of those reaction rate parameters, they are determined herein via analogies to similar reactions of n-propylbenzene [19] and iso-octane [20]. Further, the thermodynamic properties of the two newly added species are acquired from the RMG database [21], which are estimated by using the group additivity method.…”

Section: Reaction Pathway Analysesmentioning

confidence: 99%

A Rapid Compression Machine Study of 2-Phenylethanol Autoignition at Low-To-Intermediate Temperatures

Fang

Sung

2021

Energies

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To meet the increasing anti-knocking quality demand of boosted spark-ignition engines, fuel additives are considered an effective approach to tailor fuel properties for satisfying the performance requirements. Thus, screening/developing bio-derived fuel additives that are best-suited for advanced spark-ignition engines has become a significant task. 2-Phenylethanol (2-PE) is an attractive candidate that features high research octane number, high octane sensitivity, low vapor pressure, and high energy density. Recognizing that the low temperature autoignition chemistry of 2-PE is not well understood and the need for fundamental experimental data at engine-relevant conditions, rapid compression machine (RCM) experiments are therefore conducted herein to measure ignition delay times (IDTs) of 2-PE in air over a wide range of conditions to fill this fundamental void. These newly acquired IDT data at low-to-intermediated temperatures, equivalence ratios of 0.35–1.5, and compressed pressures of 10–40 bar are then used to validate the 2-PE model developed by Shankar et al. (2017). It is found that this literature model greatly overpredicts the current RCM data. The comparison of experimental and simulated results also provides insights into 2-PE autoignition behaviors at varying conditions. Further chemical kinetic analyses demonstrate that the absence of the O2-addition pathway of β-R. radical in the 2-PE model of Shankar et al. (2017) could account for the model discrepancies observed at low-to-intermediated temperatures.

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Fuel molecular structure effect on autoignition of highly branched iso-alkanes at low-to-intermediate temperatures: Iso-octane versus iso-dodecane

Abstract: Fuel molecular structure effect on autoignition of highly branched iso-alkanes at low-to-intermediate temperatures: iso-octane versus iso-dodecane

Cited by 31 publications

References 55 publications

Experimental Investigation of the Pressure Dependence of Iso-Octane Combustion

Experimental Investigation of the Pressure Dependence of Iso-Octane Combustion

Probing the Chemical Kinetics of Minimalist Functional Group Gasoline Surrogates

A Rapid Compression Machine Study of 2-Phenylethanol Autoignition at Low-To-Intermediate Temperatures

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