Experimental and kinetic modeling study of the low- temperature and high-pressure combustion chemistry of straight chain pentanol isomers: 1-, 2- and 3-Pentanol

Chatterjee, Tanusree; Saggese, Chiara; Dong, Shijun; Patel, Vaibhav; Lockwood, Katherine S.; Curran, Henry J.; Labbe, Nicole J.; Wagnon, Scott W.; Pitz, William J.

doi:10.1016/j.proci.2022.08.027

Cited by 5 publications

(6 citation statements)

References 37 publications

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“…The next step with this work is to link the ϕ-sensitivity metrics measured in engines to the ϕ-sensitivity metrics measured in benchtop experiments , and kinetics simulations. , All three forms of ϕ-sensitivity evaluation are needed to fully validate simulations of the benefits that ACI engines and ϕ-sensitive fuels can confer. Kinetic mechanisms for the pentanols are currently under development at Lawrence Livermore National Laboratory …”

Section: Discussionmentioning

confidence: 99%

ϕ-Sensitivity of Gasoline/Oxygenate Blends in an Advanced Compression Ignition Engine

et al. 2023

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Advanced compression ignition (ACI) engines have shown the potential to improve internal combustion engine efficiency while drastically reducing levels of nitrogen oxides (NO X ) and particulate matter, including soot, in the exhaust. However, achieving high loads and control over ACI engines requires improvement of fuel ϕ-sensitivity relative to standard gasoline. Ideally, improving fuel ϕ-sensitivity will go hand-in-hand with reducing fuel carbon intensity. This study identifies three potential low-carbon fuels that can be blended with gasoline for use in ACI engines: methyl pentanoate, 1-pentanol, and 2-pentanol. These fuels have been tested in approximately 30% blends with gasoline at three different speed/load conditions in a medium-duty CI engine. Two different ϕ-sensitivity metrics were developed. The first metric ("Type 1") evaluates the change in ignition timing with respect to the start-of-injection timing of the final injection in a multi-pulse ACI injection schedule. According to this metric, 1-pentanol increased ϕ-sensitivity by 57%, 2-pentanol by 56%, and methyl pentanoate by 21% over the baseline gasoline. The second metric ("Type 2") determines how far combustion phasing, in terms of degrees of engine rotation, could be advanced before a limit of engine ringing intensity was reached. According to this metric, 1-pentanol allowed 1.03°of advance, 2-pentanol 0.83°, and methyl pentanoate only 0.20°. For both metrics, these results are the average of three speed/load engine conditions, and for the methyl pentanoate, the standard deviation across these three conditions was larger than the average ϕ-sensitivity improvement. This leads to the conclusion that methyl pentanoate does not offer any significant ϕ-sensitivity benefits, while the pentanols do. Both 1-pentanol and 2-pentanol are thus fuels of interest for further study as low-carbon blendstocks for ACI engines.

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Section: Discussionmentioning

confidence: 99%

ϕ-Sensitivity of Gasoline/Oxygenate Blends in an Advanced Compression Ignition Engine

et al. 2023

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“…Additionally, we consider detailed kinetic models proposed by Heufer et al [19] (comprising 599 chemical species and 3010 reactions) and Chatterjee et al [26] (encompassing 613 chemical species and 3636 reactions, including 1-, 2-, and 3-pentanol). Furthermore, we incorporate the skeletal model developed by Chang et al [27], where the reaction rate constants were optimized using genetic algorithms.…”

Section: Development Of the Reduced Kinetic Modelmentioning

confidence: 99%

“…In reaction R8, it decomposes through the β-scission mechanism, producing acetaldehyde (CH3CHO) and the propyl radical (N-C3H7). In the chemically activated pathway of hydrogen abstraction reaction (R9), it reacts to form pentanal (NC4H9CHO) and the hydroperoxyl radical (HO2) [26]. Under ignition conditions at pressures close to atmospheric and temperatures between 500 and 900 K, as well as flame conditions, the R8 reaction predominates over the R9 reaction, consuming the C5H10OH-11 radical.…”

Section: Development Of the Reduced Kinetic Modelmentioning

confidence: 99%

“…Wang et al [22], Nativel et al [23], Pelucchi et al [24,25], and Chatterjee et al [26]. Furthermore, reduced kinetic mechanisms for n-pentanol-air mixtures have been proposed by Chang et al [27], Katoch et al [28], and Li et al [29].…”

Section: Introductionmentioning

confidence: 99%

“…Additionally, Heufer et al [19,20] conducted IDT measurements in n-pentanol and air mixtures using both a shock tube (ST) and a rapid compression machine (RCM) at an equivalence ratio of φ=1.0, with pressures of 9.0 and 30.0 bar, respectively, covering a temperature range from 670 K to 1250 K. Pelucchi et al [37] conducted experimental measurements of ignition delay times (IDTs) for n-propanol, n-butanol, and npentanol in mixtures with air at φ=1.0, pressures of 10.0 and 30.0 bar, over a temperature range of 704 K to 935 K using a rapid compression machine (RCM). Chatterjee et al [26] performed IDT measurements for the isomers 1-pentanol, 2-pentanol, and 3-pentanol in air. IDTs below 3 ms were measured using a high-pressure shock tube (HPST), while IDTs ranging from 3 ms to 400 ms were measured in a rapid compression machine.…”

Section: Introductionmentioning

confidence: 99%

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Reduced kinetic mechanism for modeling high-temperature ignition and flames for n-pentanol

Tiburcio-Cortés,

Prince,

Treviño

2023

Preprint

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N-pentanol emerges as a promising substitute for fossil fuel due to its potential in reducing greenhouse gas emissions. This work presents a reduced combustion mechanism for modeling high-temperature ignition (T>1000 K) and flames for n-pentanol/air mixtures. The model comprises only 64 species and 282 chemical reactions. As we know, this is the first comprehensive study to include all available experimental data for these phenomena and this specific fuel/oxidizer mixture, reported in the literature. Our approach involves coupling a detailed sub-mechanism for n-pentanol to the San Diego mechanism, a reduced scheme for C1-C4 hydrocarbons, followed by systematic reduction using sensitivity analysis and steady-state approximation. We quantitatively assessed the agreement between experimental data and simulation results using deviation or error indicators, along with graphical comparisons. Remarkably, the ignition delay times, and flame speeds calculated using the reduced kinetic model exhibit a high agreement regarding the experimental data reported in the literature.

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Oxidation and decomposition chemistry of the n-pentanol esters pentyl nitrite and pentyl nitrate: A detailed kinetic modeling study

Minwegen,

Preußker,

Glorian

et al. 2025

Combustion and Flame

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Experimental and kinetic modeling study of the low- temperature and high-pressure combustion chemistry of straight chain pentanol isomers: 1-, 2- and 3-Pentanol

Cited by 5 publications

References 37 publications

ϕ-Sensitivity of Gasoline/Oxygenate Blends in an Advanced Compression Ignition Engine

ϕ-Sensitivity of Gasoline/Oxygenate Blends in an Advanced Compression Ignition Engine

Reduced kinetic mechanism for modeling high-temperature ignition and flames for n-pentanol

Oxidation and decomposition chemistry of the n-pentanol esters pentyl nitrite and pentyl nitrate: A detailed kinetic modeling study

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