An experimental and modeling study of methyl propanoate pyrolysis at low pressure

Zhao, Long; Xie, Ming; Ye, Lili; Cheng, Zhanjun; Cai, Jianghuai; Li, Yuyang; Qi, Fei; Zhang, Youmin

doi:10.1016/j.combustflame.2013.04.022

Cited by 53 publications

(66 citation statements)

References 45 publications

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“…After sampling, the pyrolysis products entered the six-way valve of the GC through a steel transfer line, which was maintained at 473 K to avoid condensation. Three different pressures, 40,200 and ,1040 mbar (30,150 and 780 Torr), were investigated, and they could be treated as constant along the flow tube according to respective calculations [20]. The products were identified by a mass spectrometer (Bruker, 320-MS) coupled with the GC.…”

Section: Flow Reactor Pyrolysismentioning

confidence: 99%

“…However, they calculated their rate coefficients at high pressure limits without considering the pressure dependence. The fate of the CH 3 OCO radical was also investigated in several theoretical and modeling studies [40,45,46] related to methyl esters as it is of essence in the combustion chemistry of methyl esters. Violi et al [46] determined the high-pressure limits of the branching reactions in their shock tube study of methyl butanoate, with results close to those of Glaude et al [11], and Farooq et al [47] found that the branching ratio of CH 3 OCO consumption in Reactions R21 and R22 controlled the ratio of CO/CO 2 production in shock tube pyrolysis of methyl propanoate pyrolysis behind reflected shock waves.…”

Section: Radical Decomposition and Recombinationmentioning

confidence: 99%

“…Violi et al [46] determined the high-pressure limits of the branching reactions in their shock tube study of methyl butanoate, with results close to those of Glaude et al [11], and Farooq et al [47] found that the branching ratio of CH 3 OCO consumption in Reactions R21 and R22 controlled the ratio of CO/CO 2 production in shock tube pyrolysis of methyl propanoate pyrolysis behind reflected shock waves. In a recent experimental and modeling study of methyl propanoate pyrolysis at low pressure, Zhao et al [40] calculated the rate coefficients of the branching pair at different pressures ranging from 0.0066 atm to 10 atm. Their values were adopted in the present work since we intend to construct a detailed kinetic model covering a wide range of pressures.…”

Section: Radical Decomposition and Recombinationmentioning

confidence: 99%

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An experimental and kinetic modeling study on dimethyl carbonate (DMC) pyrolysis and combustion

Sun

Yang

Hansen

et al. 2016

Combustion and Flame

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Dimethyl carbonate (DMC) is a promising oxygenated additive or substitute for hydrocarbon fuels, because of the absence of C-C bonds and the large oxygen content in its molecular structure. To better understand its chemical oxidation and combustion kinetics, flow reactor pyrolysis at different pressures (40, 200 and 1040 mbar) and low-pressure laminar premixed flames with different equivalence ratios (1.0 and 1.5) were investigated. Mole fraction profiles of many reaction intermediates and products were obtained within estimated experimental uncertainties. From theoretical calculations and estimations, a detailed kinetic model for DMC pyrolysis and high-temperature combustion consisting of 257 species and 1563 reactions was developed. The performance of the kinetic model was then analyzed using detailed chemical composition information, primarily from the present measurements. In addition, it was examined against the chemical structure of an opposed-flow diffusion flame, relying on global combustion properties such as the ignition delay times and laminar burning velocities. These extended comparisons yielded overall satisfactory agreement, demonstrating the applicability of the present model over a wide range of high-temperature conditions. . Introduction Oxygenated hydrocarbon fuels derived from biomass are attracting considerable attention either as replacements of, or additives to, conventional hydrocarbon fuels in internal combustion engines. They offer potential benefits as renewable fuels, with a long-term zero CO 2 debt, and the tendency to reduce soot formation [1][2][3]. Dimethyl carbonate [CH 3 OC(=O)OCH 3 , DMC], being non-toxic and highly miscible with diesel fuels, is one of such promising clean fuels. Carbon-carbon bonds are absent in the DMC molecular structure which contains three oxygen atoms. In a diesel engine study, Miyamoto et al. [2] found that the extent of soot reduction mainly depended on the amount of oxygen present in the fuel. Furthermore, when the oxygen content of the fuel was above 25% by mass, soot emission fell beyond detection. Although the fuel's structure and the particular combustion conditions are of non-negligible influence on the emissions, it is worthwhile to consider the high oxygen content (53% by mass) of DMC: it suggests that DMC addition in small amounts could achieve significant soot reduction. From laboratory experiments [4,5] to practical engine operations [6-9], extensive studies have been conducted on the effects of adding DMC to hydrocarbon fuels. Specifically, Rubino and Thomson [4] used a counter-flow propane/air diffusion flame to study the inhibition of soot precursor formation by adding oxygenated compounds including DMC. They observed a remarkable reduction of soot precursors such as acetylene (C 2 H 2 ) and benzene (C 6 H 6 ), as well as a linear relationship between the C 2 H 2 concentration and the additive's oxygen and C-C bond content. Furthermore, Chen et al. [5] found that concentrations of most C 1 -C 5 hydrocarbon intermediates decreased in low-p...

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Section: Flow Reactor Pyrolysismentioning

confidence: 99%

Section: Radical Decomposition and Recombinationmentioning

confidence: 99%

Section: Radical Decomposition and Recombinationmentioning

confidence: 99%

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An experimental and kinetic modeling study on dimethyl carbonate (DMC) pyrolysis and combustion

Sun

Yang

Hansen

et al. 2016

Combustion and Flame

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“…Zhao et al 30 studied the MP pyrolysis using a laminar flow reactor, and a kinetic model for MP pyrolysis at a low pressure was developed. Farooq et al 31 investigated the decomposition pathways of three small methyl esters, i.e., MA, MP, and MB, in shock tubes.…”

Section: Introductionmentioning

confidence: 99%

Shock-Tube Measurements and Kinetic Modeling Study of Methyl Propanoate Ignition

Zhang

Pan

et al. 2014

Energy Fuels

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Ignition delay times of methyl propanoate (MP) were measured in a shock tube over the temperature range of 1040−1720 K, pressures of 1.2−10 atm, fuel concentrations of 0.5−2.0%, and equivalence ratios of 0.5−2.0. Through multiple linear regression, a correlation for the tested ignition delay times was obtained, and the measured data were also compared to the previous data. Two available MP models (Princeton model and Westbrook model), were used to simulate the experimental data. Results suggest that further modifications on the available MP models are necessary. The modified MP model, consisting of 318 species and 1668 reactions, was proposed on the basis of previous studies, and it gives better prediction on the MP ignition delay times under all tested conditions than those of the other two available models. The modified MP model was further validated against the MP pyrolysis data and laminar flame speeds, and reasonable agreements were achieved. Sensitivity analysis reveals that the small radical reactions play key important roles in MP high-temperature ignition, while some fuel-specific reactions also exhibit relatively large sensitivity coefficients. Reaction pathway analysis indicates that MP is dominantly consumed through the H-abstraction reactions.

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“…They also proposed that the small aromatic molecules can be used to predict the CAH BDE of the large polycyclic aromatic hydrocarbons (PAHs), in general. Experimental and computational work on the pyrolysis of model compounds also has been done recently by Qi and coworkers, with contributions related to decomposition pathways [39,40] and kinetics [41][42][43].…”

Section: Introductionmentioning

confidence: 98%

A theoretical study on bond dissociation enthalpies of coal based model compounds

Fan

2015

Fuel

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An experimental and modeling study of methyl propanoate pyrolysis at low pressure

Cited by 53 publications

References 45 publications

An experimental and kinetic modeling study on dimethyl carbonate (DMC) pyrolysis and combustion

An experimental and kinetic modeling study on dimethyl carbonate (DMC) pyrolysis and combustion

Shock-Tube Measurements and Kinetic Modeling Study of Methyl Propanoate Ignition

A theoretical study on bond dissociation enthalpies of coal based model compounds

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