Shock tube measurements of 3-pentanone pyrolysis and oxidation

Lam, King-Yiu; Ren, Wei; Hong, Zekai; Davidson, David F.; Hanson, Ronald K.

doi:10.1016/j.combustflame.2012.06.012

Cited by 22 publications

(6 citation statements)

References 29 publications

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“…Therefore, the rate constants for DIPK is first being calculated based on similar structure to 3-pentanone with NNN method as well as the analogy of the tertiary carbon with that of iPMK. and verified their result by Lam et al [36] experimental data. DIPK rate constant with OH can be estimated by analogy approach, (2 nd approach) which is based on using the ab initio calculation of products OH + iPMK  , calculated in terms of overall and site specific rates by Zhou et al [61].…”

Section: Scheme 3-isopropyl Methyl Ketone Ipmksupporting

confidence: 86%

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High temperature shock tube experiments and kinetic modeling study of diisopropyl ketone ignition and pyrolysis

Barari

Pryor

Köroğlu

et al. 2017

Combustion and Flame

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Diisopropyl ketone (DIPK) is a promising biofuel candidate, which is produced using endophytic fungal conversion. In this work, a high temperature detailed combustion kinetic model for DIPK was developed using the reaction class approach. DIPK ignition and pyrolysis experiments were performed using UCF shock tube. The shock tube oxidation experiments were conducted between 1093 K and 1630 K for different reactant compositions, equivalence ratios (φ =0.5-2.0), and pressures (1-6 atm). In addition, methane concentration time-histories were measured during 2% DIPK pyrolysis in argon using cw laser absorption near 3400 nm at temperatures between 1300 and 1400 K near 1atm. To the best of our knowledge, current ignition delay times (above 1050 K) and methane time histories are the first such experiments performed in DIPK at high temperatures. Present data were used as validation targets for the new kinetic model and simulation results showed fair agreement compared to the experiments. The reaction rates corresponding to the main consumption pathways of DIPK were found to have high sensitivity in controlling the reactivity, so these were adjusted to attain better agreement between the simulation and experimental data. A correlation was developed based on the experimental data to predict the ignition delay times using the temperature, pressure, fuel concentration and oxygen concentration.

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Section: Scheme 3-isopropyl Methyl Ketone Ipmksupporting

confidence: 86%

“…Recently, Hanson and co-workers [29,35,36] investigated ignition, pyrolysis, and oxidation of these ketones using shock tube and laser diagnostics technique. The premixed flames of three different C 3oxygenated hydrocarbons (acetone,n-propanol, and i-propanol) were investigated at low pressure [37].…”

Section: Introductionmentioning

confidence: 99%

High temperature shock tube experiments and kinetic modeling study of diisopropyl ketone ignition and pyrolysis

Barari

Pryor

Köroğlu

et al. 2017

Combustion and Flame

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“…For 2-butanone and 3-pentanone (and 2-pentanone), the initial decomposition pathways consist of multiple channels. Hightemperature decomposition pathways for 2-butanone and 3pentanone were first investigated by Serinyel et al 27,28 Recently, Lam et al 33,34 have performed experimental studies during high-temperature acetone, 2-butanone, and 3-pentanone pyrolyses. In their studies, they measured the rate constant for reaction 9 and the overall values for reactions 10 and 11 at pressures near 1.6 atm.…”

Section: ■ Kinetic Measurementsmentioning

confidence: 99%

“…At T > 1300 K, the consumption of ketones in the present study is mainly controlled by the H-atom abstraction reactions by OH radicals and the ketone decomposition pathways. Hence, reactions –11 are pertinent to the determinations of the overall rate constants for reactions – at higher temperatures, and the rate constants for reactions –11 were updated with the values from Lam et al , In addition, a review of the literature shows that there is currently no experimental or theoretical study for high-temperature 2-pentanone pyrolysis. Thus, 2-pentanone decomposition pathways, along with the corresponding rate constants, are not known in this study, and the overall rate constant for reaction cannot be inferred accurately at T > 1300 K. A thorough theoretical or experimental study for 2-pentanone decomposition pathways is required.…”

Section: Kinetic Measurementsmentioning

confidence: 99%

High-Temperature Measurements of the Reactions of OH with a Series of Ketones: Acetone, 2-Butanone, 3-Pentanone, and 2-Pentanone

2012

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The overall rate constants for the reactions of hydroxyl radicals (OH) with a series of ketones, namely, acetone (CH(3)COCH(3)), 2-butanone (C(2)H(5)COCH(3)), 3-pentanone (C(2)H(5)COC(2)H(5)), and 2-pentanone (C(3)H(7)COCH(3)), were studied behind reflected shock waves over the temperature range of 870-1360 K at pressures of 1-2 atm. OH radicals were produced by rapid thermal decomposition of the OH precursor tert-butyl hydroperoxide (TBHP) and were monitored by the narrow line width ring dye laser absorption of the well-characterized R(1)(5) line in the OH A-X (0, 0) band near 306.69 nm. The overall rate constants were inferred by comparing the measured OH time histories with the simulated profiles from the detailed mechanisms of Pichon et al. (2009) and Serinyel et al. (2010). These measured values can be expressed in Arrhenius form as k(CH3COCH3+OH) = 3.30 × 10(13) exp(-2437/T) cm(3) mol(-1) s(-1), k(C2H5COCH3+OH )= 6.35 × 10(13) exp(-2270/T) cm(3) mol(-1) s(-1), k(C2H5COC2H5+OH) = 9.29 × 10(13) exp(-2361/T) cm(3) mol(-1) s(-1), and k(C3H7COCH3+OH) = 7.06 × 10(13) exp(-2020/T) cm(3) mol(-1) s(-1). The measured rate constant for the acetone + OH reaction from the current study is consistent with three previous experimental studies from Bott and Cohen (1991), Vasudevan et al. (2005), and Srinivasan et al. (2007), within ±20%. Here, we also present the first direct high-temperature rate constant measurements of 2-butanone + OH, 3-pentanone + OH, and 2-pentanone + OH reactions. The measured values for the 2-butanone + OH reaction are in close accord with the theoretical calculation from Zhou et al. (2011), and the measured values for the 3-pentanone + OH reaction are in excellent agreement with the estimates (by analogy with the H-atom abstraction rate constants from alkanes) from Serinyel et al. Finally, the structure-activity relationship from Kwok and Atkinson (1995) was used to estimate these four rate constants, and the estimated values from this group-additivity model show good agreement with the measurements (within ~25%) at the present experimental conditions.

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“…3-Pentanone, also known as diethyl ketone, dimethyl acetone, or amyl ketone is a relatively common ketone chemical, usually used as a solvent, intermediate in drug synthesis, 1 biofuel, 2 additive to enhance oil recovery, 3 and fuel tracer. 4 In addition, 3pentanone is an important raw material in organic synthesis, pesticides, pharmaceuticals, and other fields. 5 There are many methods to produce 3-pentanone, which are 3-pentanol oxidation, ketonization of propionic acid on zeolites and metal oxides, 6−9 homogeneous ethylene hydroformylation with hydrogen, water, and low alcohols as hydrogen sources, 10−12 and nonhomogeneous ethylene hydroformylation reactions in fixed-bed reactors; 8,13−15 among these synthesis methods above, 3-pentanol oxidation is a more economical approach.…”

Section: Introductionmentioning

confidence: 99%

Experimental Determination and Thermodynamic Modeling of Liquid–Liquid Equilibrium for the Ternary Mixture System: Water + 3-Pentanone + Different Solvents at 308.2 K under 101.3 kPa

Cao

Guo

2023

J. Chem. Eng. Data

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Ternary liquid–liquid phase equilibrium (LLE) data of water + 3-pentanone + extractants (methyl tert-butyl ether, 2-ethyl-1-hexanol, o-xylene, ethyl acetate) were measured to separate 3-pentanone of high purity from aqueous solutions at 308.2 K under 101.3 kPa. The ability to extract 3-pentanone from aqueous solutions was assessed by distribution coefficient (D) and separation factor (S). Hand and Bachman equations tested the reliability of the experimental data with linear coefficients (R 2) not less than 0.99. Meanwhile, UNIQUAC and NRTL thermodynamic models regressed experimentally measured data to get the optimal binary interaction parameters, and the root mean square deviation (RMSD) was not more than 0.4%. The GUI-MATLAB program verified the consistency of binary parameters obtained from the NRTL model well.

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Shock tube measurements of 3-pentanone pyrolysis and oxidation

Cited by 22 publications

References 29 publications

High temperature shock tube experiments and kinetic modeling study of diisopropyl ketone ignition and pyrolysis

High temperature shock tube experiments and kinetic modeling study of diisopropyl ketone ignition and pyrolysis

High-Temperature Measurements of the Reactions of OH with a Series of Ketones: Acetone, 2-Butanone, 3-Pentanone, and 2-Pentanone

Experimental Determination and Thermodynamic Modeling of Liquid–Liquid Equilibrium for the Ternary Mixture System: Water + 3-Pentanone + Different Solvents at 308.2 K under 101.3 kPa

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