A chemical kinetic mechanism for the low- and intermediate-temperature combustion of Polyoxymethylene Dimethyl Ether 3 (PODE3)

He, Tanjin; Zhi, Wei; You, Xiaoqing; Liu, Haoye; Wang, Yingdi; Li, Xiaoyü; He, Xin

doi:10.1016/j.fuel.2017.09.080

Cited by 113 publications

(120 citation statements)

References 88 publications

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“…Previous studies have identified OME3 as the smallest-sized OMEn compound qualified for practical applications [18]. It has a high cetane number equal to 78, a low melting point at −41°C and a high boiling point at 156°C [24].…”

mentioning

confidence: 99%

Experimental and numerical study on the effect of oxymethylene ether-3 (OME3) on soot particle formation

Ferraro

Russo

Schmitz

et al. 2021

Fuel

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The reduction and control of particulate matter generated by fossil fuel combustion are among the main issues for actual and future combustion devices due to the increasingly stringent emission regulations.Recently, various fuels have been investigated as a potential substitute or additive for diesel and gasoline. This work focuses on how oxymethylene ether-3 (OME3), the smallest promising OME compound, affects carbon particulate formation when blended with ethylene in burnerstabilized premixed flames at different equivalence ratios.Particle size distribution (PSD) and Laser-Induced Fluorescence (LIF) and Incandescence (LII) along with numerical (Conditional Quadrature Method of Moments -CQMOM, based on D'Anna

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mentioning

confidence: 99%

Experimental and numerical study on the effect of oxymethylene ether-3 (OME3) on soot particle formation

Ferraro

Russo

Schmitz

et al. 2021

Fuel

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“…Based on the preliminary experiences made with OMEs, first evaluation studies have been carried out, e.g., regarding combustion kinetics , , production costs , and thermodynamic fundamentals of OME production . Furthermore, first techno‐economic as well as life‐cycle assessments have been reported , , .…”

Section: Evaluation Of Ome Fuelsmentioning

confidence: 99%

“…With respect to combustion kinetics, two studies on the low‐ and intermediate temperature combustion of OMEs have been published very recently , . The pyrolysis and combustion of DMM has been studied theoretically by implementing ab initio‐calculated thermodynamic properties for important species and experimentally by employing an isothermal jet‐stirred reactor.…”

Section: Evaluation Of Ome Fuelsmentioning

confidence: 99%

Recent Progress in the Production, Application and Evaluation of Oxymethylene Ethers

Hackbarth

Haltenort

Arnold

et al. 2018

Chemie Ingenieur Technik

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To counteract greenhouse gas and other harmful emissions, ambitious regulatory measures with respect to energy generation, supply and consumption have been set. In the fuel sector, successive substitution of common fossil fuels by non‐fossil ones is a promising option to meet the respective demands. Regarding diesel fuels, the use of oxymethylene ethers (OMEs) has been proposed. Especially OMEs of the type CH3O(CH2O)nCH3 (n = 3 – 5) exhibit properties that are similar to common diesel fuel and formation of soot and NOx is drastically reduced during combustion. Within this work, recent progress regarding production, application and evaluation of OMEs is summarized and discussed.

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“…Accurate modeling of ignition, combustion, and pollutant formation of fuels relies on inclusion of meaningful reaction pathways, accurate rate coefficients, and accurate thermochemistry. For OMEs, such detailed chemical kinetic models have been developed for DMM 8–11 and larger OMEs 12, 13 . These models were partly based on ab initio kinetics and thermochemistry for some fuel‐related reactions and species of the DMM combustion system.…”

Section: Introductionmentioning

confidence: 99%

“…For OMEs, such detailed chemical kinetic models have been developed for DMM [8][9][10][11] and larger OMEs. 12,13 These models were partly based on ab initio kinetics and thermochemistry for some fuel-related reactions and species of the DMM combustion system. Kopp et al 14 computed DMM H-atom abstraction and unimolecular radical reaction rate coefficients and calculated the thermochemistry of DMM, the primary fuel radicals, the peroxy species (ROȮ), the respective parent hydroperoxide species (ROOH), and the products of the internal hydrogen abstraction of ROȮ (QOOH).…”

mentioning

confidence: 99%

Updated thermochemistry for renewable transportation fuels: New groups and group values for acetals and ethers, their radicals, and peroxy species

Döntgen

Kopp

Lehn

et al. 2020

Int J of Chemical Kinetics

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We present new groups and group values for the gas-phase thermochemistry of ethers, polyethers, and acetals suited for combustion modeling. Our investigation comprises fuel species, their primary radicals, peroxy radicals, and hydroperoxide species. In total, 45 species are used for the parameterization of 14 groups, six of which are newly introduced here. Presently, calculated thermochemistry at the DLPNO-CCSD(T)/CBS(cc-pVTZ, cc-PVQZ) // B3LYP-D3BJ/def2-TZVP level of theory is combined with thermochemistry from the literature. Validation of the new group values against the quantum mechanical results gives deviations of 1.22 kcal/mol, 2.36 cal/(mol⋅K), and 1.20 cal/(mol⋅K) for heats of formation, standard entropies, and heat capacities, respectively. The new thermochemistry is tested with a recent OME2 and OME3 chemical kinetic model, which shows large sensitivities to the updated values in the intermediate temperature regime. This highlights the importance of using updated thermochemistry in future chemical kinetic modeling studies of oxygenated methyl ethers (OMEs) and OMErelated structures. K E Y W O R D S ab initio thermochemistry, group additivity theory, oxymethylene ethers 1 INTRODUCTION Oxygenated methyl ethers (OMEs) are interesting fuel candidates for several reasons. OMEs improve the soot-NO trade-off 1 when being used as diesel fuel additives and the smallest OME, dimethoxy methane (DMM), has already been tested as pure fuel. 2 In addition, it was found that carbon monoxide 3 and noise emissions 4 are reduced when blending diesel with DMM. Furthermore, This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.

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A chemical kinetic mechanism for the low- and intermediate-temperature combustion of Polyoxymethylene Dimethyl Ether 3 (PODE3)

Cited by 113 publications

References 88 publications

Experimental and numerical study on the effect of oxymethylene ether-3 (OME3) on soot particle formation

Experimental and numerical study on the effect of oxymethylene ether-3 (OME3) on soot particle formation

Recent Progress in the Production, Application and Evaluation of Oxymethylene Ethers

Updated thermochemistry for renewable transportation fuels: New groups and group values for acetals and ethers, their radicals, and peroxy species

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