Dimethoxymethane Oxidation in a Flow Reactor

Marrodán, Lorena; Monge, Fabiola; Millera, Ángela; Bilbao, Rafael; Alzueta, María U.

doi:10.1080/00102202.2016.1138826

Cited by 34 publications

(33 citation statements)

References 22 publications

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“…15 Figure 6 shows, as an example, a comparison (only for DMM, CO and CO 2 concentrations) between the modeling results obtained with the initial mechanism 15 (dashed lines) or with the mechanism modified in the present work (solid lines) and the experimental results (symbols) attained at atmospheric pressure in the 573−1373 K temperature range, for an initial concentration of 700 ppm of DMM and stoichiometric conditions. 15 N 2 was used to achieve a total flow rate of 1000 mL (STP)/min, resulting in a gas residence time dependent on the reaction temperature of t r (s) = 195/T (K).…”

Section: Energy and Fuelsmentioning

confidence: 94%

“…Results for stoichiometric conditions, at 1 bar (experimental) from Marrodań et al 15 and at high pressure (experimental and modeling) from the present work [pw], sets 4−6 in Table 1. The full mechanism listing including the thermodynamic data additional to THERMDAT.…”

Section: ■ Conclusionmentioning

confidence: 97%

“…Comparison (for DMM, CO and CO 2 concentrations) between modeling calculations obtained with the initial mechanism15 and the mechanism used in the present work for the experimental results obtained at atmospheric pressure and λ = 1, for the conditions indicated in ref15. …”

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confidence: 96%

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High Pressure Oxidation of Dimethoxymethane

et al. 2015

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The oxidation of dimethoxymethane (DMM) has been studied under a wide range of temperatures (373−1073 7 K), pressures (20−60 bar) and air excess ratios (λ = 0.7, 1 and 20), from both experimental and modeling points of view. 8 Experimental results have been interpreted and analyzed in terms of a detailed gas-phase chemical kinetic mechanism for 9 describing the DMM oxidation. The results show that the DMM oxidation regime for 20, 40 and 60 bar is very similar for both 10 reducing and stoichiometric conditions. For oxidizing conditions, a plateau in the DMM, CO and CO 2 concentration profiles as a 11 function of the temperature can be observed. This zone seems to be associated with the peroxy intermediate, CH 3

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Section: Energy and Fuelsmentioning

confidence: 94%

Section: ■ Conclusionmentioning

confidence: 97%

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High Pressure Oxidation of Dimethoxymethane

et al. 2015

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“…In general, the results of those works have shown a reduction of particulate matter emissions. Moreover, to contribute to the knowledge of the DMM conversion chemistry, studies addressing the DMM oxidation at laboratory-scale, under well-characterized conditions, have also been conducted, specifically, in jet-stirred reactors [4,5], flames [6,7], flow reactors [8,9], and shock tube [10]. Dias et al [7] developed a kinetic model in order to simulate their net DMM flames.…”

Section: Introductionmentioning

confidence: 99%

Gas and soot formed in the dimethoxymethane pyrolysis. Soot characterization

Alexandrino

Millera

Bilbao

et al. 2018

Fuel Processing Technology

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The many simultaneous processes occurring within in a diesel engine make difficult a thorough understanding of the mechanisms responsible for reduction of soot and/or NO X when an oxygenated compound is added to diesel fuel. Thus, in order to explore the use of oxygenated compounds as biofuels/additives, it is interesting to study their conversion under well-controlled laboratory conditions, together with kinetic studies that help to interpret and understand the reaction schemes that occur during such processes. The aim of this work has been to contribute to the knowledge of the dimethoxymethane (DMM) pyrolysis, one of the oxygenated compounds proposed in literature as alternative fuel. In this way, the influence of pyrolysis temperature (1075-1475 K) and inlet fuel concentration (33,333 and 50,000 ppm DMM) on the sooting propensity of DMM, soot reactivity and its properties is analyzed. Therefore, this work includes pyrolysis experiments under different experimental conditions, focusing on the gas-phase analysis and the soot formation, together with a gas-phase model. Additionally, the interaction of soot with O 2 and with NO has been studied, and since soot properties are important on the oxidation rate, selected soot samples have been characterized by different instrumental techniques (elemental analysis, physical adsorption with N 2 , Transmission Electron Microscopy (TEM), X-Ray Diffraction (XRD), and Raman spectroscopy).

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“…In 2010, Dias et al performed mass spectrometry studies for DMM-flames and proposed a 90-species model [8]. Experiments for high-pressure oxidation [32] and atmospheric flames [31] contribute to the recent model of Marrodán et al [31]. Most hydrogen abstraction and β-scission rate constants are taken from the study of Dias et al [8], which in turn have been taken from analogies from the literature.…”

Section: Introductionmentioning

confidence: 99%

Detailed kinetic modeling of dimethoxymethane. Part I: Ab initio thermochemistry and kinetics predictions for key reactions

Kopp

Kröger

Döntgen

et al. 2018

Combustion and Flame

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Despite the great interest in oxygenated methyl ethers as diesel fuel additives and as fuels themselves, the influence of their methylenedioxy group(s) (O−CH 2 −O) has never been quantified using ab initio methods. In this study we elucidate the kinetics and thermochemistry of dimethoxymethane using high-level ab initio (CCSD(T)/aug-cc-pV(D+T)Z//B2PLYPD3BJ/6-311++g(d,p)) and statistical mechanics methods. We model torsional modes as hindered rotors which has a large influence on the description of the thermal behavior. Rate constants for hydrogen abstraction by. H and. CH 3 are computed and show that abstraction from the methylenedioxy group is favored over abstraction from the terminal methyl groups. β-Scission and isomerization of the radicals is computed using master equations. The effect of rovibrationally excited radicals from preceding hydrogen abstraction reactions on subsequent hot β-scission is computed and has large influence on the decomposition of the formed dimethylether radical. In the second part of this study, the computed kinetics and thermochemistry is used in a detailed model. The quantification of the effect of the dominant methylenedioxy group using ab initio methods can guide modeling of oxygenated methyl ethers that contain that group several times.

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Dimethoxymethane Oxidation in a Flow Reactor

Cited by 34 publications

References 22 publications

High Pressure Oxidation of Dimethoxymethane

High Pressure Oxidation of Dimethoxymethane

Gas and soot formed in the dimethoxymethane pyrolysis. Soot characterization

Detailed kinetic modeling of dimethoxymethane. Part I: Ab initio thermochemistry and kinetics predictions for key reactions

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