Oxidation of 2-methylfuran and 2-methylfuran/n-heptane blends: An experimental and modeling study

Tripathi, Rupali; Burke, Ultan; Ramalingam, Ajoy; Lee, Changyoul; Davis, Alexander C.; Cai, Liming; Selim, Hatem; Fernandes, Ravi X.; Heufer, Karl Alexander; Sarathy, S. Mani; Pitsch, Heinz

doi:10.1016/j.combustflame.2018.05.032

Cited by 34 publications

(14 citation statements)

References 88 publications

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“…Many studies of the chemistry in low-pressure premixed flames of hydrocarbon/oxygenate mixtures suggest that different levels of interactions exist between the different species pools of the individual fuel components. While earlier work suggests that no substantial chemical interactions exist, some interactions were recently observed between the different intermediate species pools of larger fuel molecules [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18]. In this study, further experimental and modeling evidence for such entanglement is provided of the n-heptane and isobutanol chemistries in the high-temperature oxidation processes in flames fueled by their mixtures.…”

Section: Introductionmentioning

confidence: 90%

Entanglement of n-heptane and iso-butanol chemistries in flames fueled by their mixtures

Braun‐Unkhoff

Hansen

Dietrich

et al. 2021

Proceedings of the Combustion Institute

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This paper concerns itself with the entanglement of the high-temperature oxidation chemistry of n-heptane and iso-butanol in flames fueled by their mixtures. While in many cases the chemistries of the individual fuel components do not interact in mixture flames, in this work, we revealed interactions between the individual species pools originating from n-heptane and iso-butanol oxidation. In a coordinated experimental and modeling effort, chemical structures of three low-pressure premixed flames fueled by different blends of n-heptane and iso-butanol were determined using flame-sampling molecular-beam mass spectrometry with synchrotron-based single-photon ionization and chemical kinetic modeling. The chemical kinetic model, which is based on the reaction set that was used previously [Braun-Unkhoff et al., Proc. Combust. Inst., 2017, 36, 1311-1319, was now extended by an n-heptane sub-mechanism. The overall good performance of the model allows for an extraction of chemically relevant information that highlights the entanglement between the individual fuel-specific species pools. For example, it was shown that methyl radicals, in part from iso-butanol oxidation (i.e., from the decomposition of  iso-butanol radicals) can participate in n-heptane consumption processes through Habstraction reactions. Further interactions are related to the formation of the methylallyl radical and aromatics formation. The relevance of such interactions is also discussed regarding the formation of oxygenated byproducts.

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Section: Introductionmentioning

confidence: 90%

Entanglement of n-heptane and iso-butanol chemistries in flames fueled by their mixtures

Braun‐Unkhoff

Hansen

Dietrich

et al. 2021

Proceedings of the Combustion Institute

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“…The chemical kinetic mechanism used for simulating the ignition of the fuel mixture studied in this work is a combination of two validated models for primary reference fuel (PRF) [42] and 2-MF [38]. The details of the PRF mechanism is fully detailed in Atef et al [42] and has been utilized here without modification.…”

Section: Computationalmentioning

confidence: 99%

“…The mechanism contains a well-validated C 0 -C 6 base chemistry along with detailed oxidation pathways of n-heptane and iso-octane [42]. A detailed model of 2-MF covering both low and high temperature reaction pathways was adopted from the work of Tripathi et al [38] and added together with the PRF mechanism. The high-temperature specific 2-MF chemistry in their model [38] was adopted from Somers et al [43], and extensively revised, based on more recent kinetic studies [44,45].…”

Section: Computationalmentioning

confidence: 99%

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2-Methylfuran: A bio-derived octane booster for spark-ignition engines

Singh

Shankar

Tripathi

et al. 2018

Fuel

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The efficiency of spark-ignition engines is limited by the phenomenon of knock, which is caused by auto-ignition of the fuel-air mixture ahead of the spark-initiated flame front. The resistance of a fuel to knock is quantified by its octane index; therefore, increasing the octane index of a spark-ignition engine fuel increases the efficiency of the respective engine. However, raising the octane index of gasoline increases the refining costs, as well as the energy consumption during production. The use of alternative fuels with synergistic blending effects presents an attractive option for improving octane index. In this work, the octane enhancing potential of 2-methylfuran (2-MF), a next-generation biofuel, has been examined and compared to other high-octane components (i.e., ethanol and toluene). A primary reference fuel with an octane index of 60 (PRF60) was chosen as the base fuel since it closely represents refinery naphtha streams, which are used as gasoline blend stocks. Initial screening of the fuels was done in an ignition quality tester (IQT). The PRF60/2-MF (80/20 v/v%) blend exhibited longer ignition delay times compared to PRF60/ethanol (80/20 v/v%) blend and PRF60/toluene (80/20 v/v%) blend, even though pure 2-MF is more reactive than both ethanol and toluene. The mixtures were also tested *Revised Manuscript Click here to view linked References in a cooperative fuels research (CFR) engine under research octane number and motor octane number like conditions. The PRF60/2-MF blend again possesses a higher octane index than other blending components. A detailed chemical kinetic analysis was performed to understand the synergetic blending effect of 2-MF, using a well-validated PRF/2-MF kinetic model. Kinetic analysis revealed superior suppression of low-temperature chemistry with the addition of 2-MF. The results from simulations were further confirmed by homogeneous charge compression ignition engine experiments, which established its superior low-temperature heat release (LTHR) suppression compared to ethanol, resulting in better blending octane numbers. This work explores and provides a chemically sound explanation for the potential of 2-MF as an octane enhancer.

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“…Generally, the jet fuels are composed of long-chain carbon molecules that could be produced from oligomerization of low-carbon molecules via the C-C bond formation such as aldol condensation and alkylation in the presence of a basic or acidic catalyst [16][17][18][19][20]. In this regard, the environmental and energy problems could be addressed effectively by using biomass-derived long-chain carbon molecules to replace the petrochemical molecules as the fuel precursor.…”

Section: Introductionmentioning

confidence: 99%

3-Bromopyridine-Heterogenized Phosphotungstic Acid for Efficient Trimerization of Biomass-Derived 5-Hydroxymethylfurfural with 2-Methylfuran to C₂₁ Fuel Precursor

et al. 2020

Advances in Polymer Technology

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The production of long-chain carbon compounds (C9-C21) from biomass derivatives to alternate traditional fossil diesel is sustainable, eco-friendly, and potentially economic for modern industry. In this work, phosphotungstic acid heterogenized by 3-bromopyridine was achieved using a solvothermal method, which was demonstrated to be efficient for trimerization of biomass-derived 5-hydroxymethylfurfural (HMF) with 2-methylfuran (2-MF) to C21 fuel precursor (57.1% yield) under mild reaction conditions. The heterogeneous acidic catalyst could be reused for four consecutive cycles without obvious loss of activity, and different characterization techniques (e.g., XRD (X-ray diffraction), TG (thermogravimetric analysis), SEM (scanning electron microscope), FT-IR (Fourier transform infrared spectroscopy), and BET (Brunauer-Emmet-Teller)) were utilized to investigate the performance of the catalyst. In addition, a plausible reaction pathway was postulated, on the basis of results obtained by NMR (nuclear magnetic resonance) and GC-MS (gas chromatography-mass spectrometer). This strategy provides a facile and efficient approach to prepare a recyclable acidic catalyst for the production of diesel fuel precursor from biomass via controllable polymerization.

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Oxidation of 2-methylfuran and 2-methylfuran/n-heptane blends: An experimental and modeling study

Cited by 34 publications

References 88 publications

Entanglement of n-heptane and iso-butanol chemistries in flames fueled by their mixtures

Entanglement of n-heptane and iso-butanol chemistries in flames fueled by their mixtures

2-Methylfuran: A bio-derived octane booster for spark-ignition engines

3-Bromopyridine-Heterogenized Phosphotungstic Acid for Efficient Trimerization of Biomass-Derived 5-Hydroxymethylfurfural with 2-Methylfuran to C₂₁ Fuel Precursor

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Oxidation of 2-methylfuran and 2-methylfuran/n-heptane blends: An experimental and modeling study

Cited by 34 publications

References 88 publications

Entanglement of n-heptane and iso-butanol chemistries in flames fueled by their mixtures

Entanglement of n-heptane and iso-butanol chemistries in flames fueled by their mixtures

2-Methylfuran: A bio-derived octane booster for spark-ignition engines

3-Bromopyridine-Heterogenized Phosphotungstic Acid for Efficient Trimerization of Biomass-Derived 5-Hydroxymethylfurfural with 2-Methylfuran to C21 Fuel Precursor

Contact Info

Product

Resources

About

3-Bromopyridine-Heterogenized Phosphotungstic Acid for Efficient Trimerization of Biomass-Derived 5-Hydroxymethylfurfural with 2-Methylfuran to C₂₁ Fuel Precursor