Experimental and kinetic modeling study of n-pentanol pyrolysis and combustion

Wang, Gao; Yuan, Wenhao; Li, Yuyang; Zhao, Long; Qi, Fei

doi:10.1016/j.combustflame.2015.05.017

Cited by 39 publications

(37 citation statements)

References 39 publications

(88 reference statements)

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“…Reasonable agreement, i.e., a factor of <3, with our rate constants and those from Sarathy et al 5 and Cai et al 83 is observed only for T > 1350 K. At lower temperatures, deviations as large as 3 orders of magnitude are highlighted. Taking advantage of a very significant number of pyrolysis data, 37 , 54 , 55 , 59 , 84 where the H-atom abstractions by ĊH 3 play a significant role for the validation of our model, we observed negative effects on model performances when implementing the theoretical values. Moreover, our reference kinetic parameters were found to agree quite satisfactorily (by a factor of <3) with the estimates reported in refs ( 5 and 83 ), both in terms of absolute rate constant and relative selectivities, as reported in Figure 7 .…”

Section: Kinetic Model Developmentmentioning

confidence: 99%

Combustion of n-C₃–C₆ Linear Alcohols: An Experimental and Kinetic Modeling Study. Part I: Reaction Classes, Rate Rules, Model Lumping, and Validation

et al. 2020

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This work (and the companion paper, Part II) presents new experimental data for the combustion of n -C 3 –C 6 alcohols ( n -propanol, n -butanol, n -pentanol, n -hexanol) and a lumped kinetic model to describe their pyrolysis and oxidation. The kinetic subsets for alcohol pyrolysis and oxidation from the CRECK kinetic model have been systematically updated to describe the pyrolysis and high- and low-temperature oxidation of this series of fuels. Using the reaction class approach, the reference kinetic parameters have been determined based on experimental, theoretical, and kinetic modeling studies previously reported in the literature, providing a consistent set of rate rules that allow easy extension and good predictive capability. The modeling approach is based on the assumption of an alkane-like and alcohol-specific moiety for the alcohol fuel molecules. A thorough review and discussion of the information available in the literature supports the selection of the kinetic parameters that are then applied to the n -C 3 –C 6 alcohol series and extended for further proof to describe n -octanol oxidation. Because of space limitations, the large amount of information, and the comprehensive character of this study, the manuscript has been divided into two parts. Part I describes the kinetic model as well as the lumping techniques and provides a synoptic synthesis of its wide range validation made possible also by newly obtained experimental data. These include speciation measurements performed in a jet-stirred reactor ( p = 10 7 kPa, T = 550–1100 K, φ = 0.5, 1.0, 2.0) for n -butanol, n -pentanol, and n -hexanol and ignition delay times of ethanol, n -propanol, n -butanol, n -pentanol/air mixtures measured in a rapid compression machine at φ = 1.0, p = 10 and 30 bar, and T = 704–935 K. These data are presented and discussed in detail in Part II, together with detailed comparisons with model predictions and a deep kinetic discussion. This work provides new experimental targets that are useful for kinetic model development and validation (Part II), as well as an extensively validated kinetic model (Part I), which also contains subsets of other reference components for real fuels, thus allowing the assessment of combustion properties of new sustainable fuels and fuel mixtures.

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Section: Kinetic Model Developmentmentioning

confidence: 99%

Combustion of n-C₃–C₆ Linear Alcohols: An Experimental and Kinetic Modeling Study. Part I: Reaction Classes, Rate Rules, Model Lumping, and Validation

et al. 2020

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“…Longer chain alcohols have improved physical properties compared to ethanol. Recent experimental and detailed kinetic modeling studies have highlighted that combustion of such alcohols results in a wide range of products, including ketones, aldehydes and unsaturated alcohols [1][2][3][4][5][6][7][8]. Unsaturated alcohols are important intermediates and understanding their reactivity is of interest to improve kinetic models for alcohol combustion [1].…”

Section: Introductionmentioning

confidence: 99%

Understanding the reactivity of unsaturated alcohols: Experimental and kinetic modeling study of the pyrolysis and oxidation of 3-methyl-2-butenol and 3-methyl-3-butenol

Bruycker

Herbinet

Carstensen

et al. 2016

Combustion and Flame

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. Understanding the reactivity of unsaturated alcohols: Experimental and kinetic modeling study of the pyrolysis and oxidation of 3-methyl-2-butenol and 3-methyl-3-butenol. Combustion and Flame, Elsevier, 2016, 171, pp.237-251. 1 Understanding the reactivity of unsaturated alcohols: Experimental and kinetic modeling study of the pyrolysis and oxidation of 3-methyl-2-butenol and 3-methyl-3-butenol AbstractThe reactivity of unsaturated alcohols with a C=C double bond in the β-and γ-positions to the hydroxyl group is not well established. The pyrolysis and oxidation of two such unsaturated alcohols have been studied, i.e. 3-methyl-2-butenol (prenol) and 3-methyl-3-butenol (isoprenol). Experiments at three equivalence ratios, i.e. φ = 0.5, φ = 1.0 and φ = ∞ (pyrolysis), were performed using an isothermal jet-stirred quartz reactor at temperatures ranging from 500 to 1100 K, a pressure of 0.107 MPa and a residence time of 2 s. The reactant and product concentrations were quantified using gas chromatography. A kinetic model has been developed using the automatic network generation tool "Genesys". Several important rate coefficients are obtained from new quantum chemical calculations. Overall, there is a good agreement between model calculated mole fraction profiles and experimental data. Reaction path analysis reveals that isoprenol consumption is dominated by a unimolecular reaction to formaldehyde and isobutene. At the applied operating conditions, the equivalence ratio has no effect on the isoprenol conversion profile. Pyrolysis and oxidation of prenol is dominated by radical chemistry, with hydrogen abstractions from prenol forming resonantly stabilized radicals as dominating conversion path. Oxidation and decomposition of the resulting radicals are predicted to form 3-methyl-2-butenal and 2-methyl-1,3-butadiene, which have been detected as important products in the reactor effluent.

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“…(2012, 2013), Kohler et al (2015), Wang et al (2015), Nativel et al (2016), and Pelucchi et al (2017). For isopentanol, Dayma et al (2011), Tsujimura et al (2011), Sarathy et al (2012Sarathy et al ( , 2013, Lucassen et al (2013), Park et al (2015a), and Nativel et al (2016) had suggested the detailed chemical kinetic mechanisms.…”

Section: Detailed Chemical Kinetic Mechanismmentioning

confidence: 99%

Utilization of Pentanol as Biofuels in Compression Ignition Engines

2020

Front. Mech. Eng.

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Of several higher alcohols such as pentanol, hexanol, octanol, decanol, dodecanol, phytol, and fusel oil, pentanol isomers have recently received remarkable attention as alternative fuels for diesel engines because they emit less greenhouse gases and harmful pollutants. Because of great potential as a blending component and physicochemical properties of pentanol, binary blends such as diesel/pentanol and biodiesel/pentanol and ternary blends such as diesel/biodiesel/pentanol were mainly studied in the conventional diesel engine. Quaternary blends of diesel, biodiesel, straight vegetable oil, and pentanol were also investigated. Very few information related to the application of pentanol to advanced compression ignition (CI) engine is available in the literature. The diesel/pentanol blends coupled with exhaust gas recirculation (EGR) technology could simultaneously reduce NOx and soot emissions from CI engine. Further, diesel/pentanol blends generally produced higher CO and hydrocarbon (HC) emissions than did diesel fuel. However, CO and HC emissions were significantly reduced by mixing the cetane improver with the blends. Up to 45-50% n-pentanol/diesel blends can be safely used in diesel engines without any engine modification or any additive. However, in terms of kinematic viscosity, lubricity, and oxidation stability of diesel/pentanol blends, the use of pentanol should be limited to concentrations below 10%. Generally, in the studies of biodiesel/pentanol blends in CI engines, the reduction of CO, HC, NOx, and smoke emissions was observed compared to neat biodiesel. For ternary blends, diesel/biodiesel/pentanol blends were mainly investigated by the researchers. The emission characteristics in terms of CO, HC, NOx, and smoke opacity showed the different trends according to the pentanol proportion in the ternary blends, particularly <10% or more than 10%. To increase the biofuels in the CI engine, more studies for the quaternary blends of pentanol are required.

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Experimental and kinetic modeling study of n-pentanol pyrolysis and combustion

Cited by 39 publications

References 39 publications

Combustion of n-C₃–C₆ Linear Alcohols: An Experimental and Kinetic Modeling Study. Part I: Reaction Classes, Rate Rules, Model Lumping, and Validation

Combustion of n-C₃–C₆ Linear Alcohols: An Experimental and Kinetic Modeling Study. Part I: Reaction Classes, Rate Rules, Model Lumping, and Validation

Understanding the reactivity of unsaturated alcohols: Experimental and kinetic modeling study of the pyrolysis and oxidation of 3-methyl-2-butenol and 3-methyl-3-butenol

Utilization of Pentanol as Biofuels in Compression Ignition Engines

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Experimental and kinetic modeling study of n-pentanol pyrolysis and combustion

Cited by 39 publications

References 39 publications

Combustion of n-C3–C6 Linear Alcohols: An Experimental and Kinetic Modeling Study. Part I: Reaction Classes, Rate Rules, Model Lumping, and Validation

Combustion of n-C3–C6 Linear Alcohols: An Experimental and Kinetic Modeling Study. Part I: Reaction Classes, Rate Rules, Model Lumping, and Validation

Understanding the reactivity of unsaturated alcohols: Experimental and kinetic modeling study of the pyrolysis and oxidation of 3-methyl-2-butenol and 3-methyl-3-butenol

Utilization of Pentanol as Biofuels in Compression Ignition Engines

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Combustion of n-C₃–C₆ Linear Alcohols: An Experimental and Kinetic Modeling Study. Part I: Reaction Classes, Rate Rules, Model Lumping, and Validation

Combustion of n-C₃–C₆ Linear Alcohols: An Experimental and Kinetic Modeling Study. Part I: Reaction Classes, Rate Rules, Model Lumping, and Validation