Match!

Experimental and Modeling Investigation of the Low-Temperature Oxidation of Dimethyl Ether

Published on Jul 16, 2015in Journal of Physical Chemistry A2.641
· DOI :10.1021/acs.jpca.5b01939
Anne Rodriguez7
Estimated H-index: 7
(Princeton University),
Ophélie Frottier5
Estimated H-index: 5
+ 4 AuthorsFrédérique Battin-Leclerc46
Estimated H-index: 46
Abstract
The oxidation of dimethyl ether (DME) was studied using a jet-stirred reactor over a wide range of conditions: temperatures from 500 to 1100 K; equivalence ratios of 0.25, 1, and 2; residence time of 2 s; pressure of 106.7 kPa (close to the atmospheric pressure); and an inlet fuel mole fraction of 0.02 (with high dilution in helium). Reaction products were quantified using two analysis methods: gas chromatography and continuous wave cavity ring-down spectroscopy (cw-CRDS). cw-CRDS enabled the quantification of formaldehyde, which is one of the major products from DME oxidation, as well as that of hydrogen peroxide, which is an important branching agent in low-temperature oxidation chemistry. Experimental data were compared with data computed using models from the literature with important deviations being observed for the reactivity at low-temperature. A new detailed kinetic model for the oxidation of DME was developed in this study. Kinetic parameters used in this model were taken from literature or calc...
  • References (74)
  • Citations (38)
📖 Papers frequently viewed together
145 Citations
251 Citations
271 Citations
78% of Scinapse members use related papers. After signing in, all features are FREE.
References74
Newest
#1Kai Moshammer (Bielefeld University)H-Index: 15
#2Ahren W. Jasper (SNL: Sandia National Laboratories)H-Index: 30
Last. Nils Hansen (SNL: Sandia National Laboratories)H-Index: 35
view all 14 authors...
In this paper we report the detection and identification of the keto-hydroperoxide (hydroperoxymethyl formate, HPMF, HOOCH2OCHO) and other partially oxidized intermediate species arising from the low-temperature (540 K) oxidation of dimethyl ether (DME). These observations were made possible by coupling a jet-stirred reactor with molecular-beam sampling capabilities, operated near atmospheric pressure, to a reflectron time-of-flight mass spectrometer that employs single-photon ionization via tun...
46 CitationsSource
#1Zhandong Wang (Bielefeld University)H-Index: 22
#2Xiaoyuan Zhang (USTC: University of Science and Technology of China)H-Index: 6
Last. Katharina Kohse-Höinghaus (Bielefeld University)H-Index: 49
view all 8 authors...
49 CitationsSource
#1Patrick LynchH-Index: 13
#2Tyler P. TroyH-Index: 13
Last. Robert S. TranterH-Index: 20
view all 4 authors...
Tunable synchrotron-sourced photoionization time-of-flight mass spectrometry (PI-TOF-MS) is an important technique in combustion chemistry, complementing lab-scale electron impact and laser photoionization studies for a wide variety of reactors, typically at low pressure. For high-temperature and high-pressure chemical kinetics studies, the shock tube is the reactor of choice. Extending the benefits of shock tube/TOF-MS research to include synchrotron sourced PI-TOF-MS required a radical reconce...
19 CitationsSource
#1Ultan Burke (National University of Ireland, Galway)H-Index: 10
#2Kieran P. Somers (National University of Ireland, Galway)H-Index: 13
Last. Henry J. Curran (National University of Ireland, Galway)H-Index: 62
view all 10 authors...
145 CitationsSource
#1Eric Hébrard (University of Lorraine)H-Index: 22
#2Alison S. Tomlin (University of Leeds)H-Index: 33
Last. Frédérique Battin-Leclerc (University of Lorraine)H-Index: 46
view all 4 authors...
Abstract A global sampling approach based on low discrepancy sequences has been applied in order to propose error bars on simulations performed using a detailed kinetic model for the oxidation of n- butane (including 1111 reactions). A two parameter uncertainty factor has been assigned to each considered rate constant. The cases of ignition and oxidation in a jet-stirred reactor (JSR) have both been considered. For the JSR, not only the reactant mole fraction has been considered, but also that o...
12 CitationsSource
#1Naoki Kurimoto (Princeton University)H-Index: 2
#2Brian E. Brumfield (Princeton University)H-Index: 14
Last. Yiguang Ju (Princeton University)H-Index: 57
view all 7 authors...
Abstract As two of the most important species that characterize hydrocarbon low temperature ignition, HO 2 and H 2 O 2 formation during dimethyl ether (DME) oxidation was quantified using the same experimental conditions, for the first time, in an atmospheric flow reactor at low and intermediate temperature range. Dual-Modulation Faraday Rotation Spectroscopy (DM-FRS) and Molecular Beam Mass Spectrometry (MBMS) were used to measure HO 2 and H 2 O 2 respectively. DME and other important intermedi...
32 CitationsSource
#1Alison S. Tomlin (University of Leeds)H-Index: 33
#2Edirin Agbro (University of Leeds)H-Index: 3
Last. Michal Vašinek (Technical University of Ostrava)H-Index: 3
view all 5 authors...
A global uncertainty analysis is performed for three current mechanisms describing the low-temperature oxidation of dimethyl ether (Aramco Mech 1.3, Metcalfe et al., Int J Chem Kinet 2013, 45, 638–675; Zheng et al., Proc Combust Inst 2005, 30, 1101–1109; Liu et al., Combust Flame 2013, 160, 2654–2668) with application to simulations of species concentrations (CH2O, H2O2, CH3OCHO) corresponding to existing data from an atmospheric pressure flow reactor and high-pressure ignition delays. When inco...
22 CitationsSource
#1Olivier Herbinet (University of Lorraine)H-Index: 33
#2Frédérique Battin-Leclerc (University of Lorraine)H-Index: 46
The jet-stirred reactor (JSR) has become a tool frequently used to study the oxidation of a wide range of reactants and particularly to obtain data for testing detailed kinetic models. This paper aims to discuss recent knowledge pertaining to low-temperature oxidation of hydrocarbons and oxygenated reactants that has been gained from using a JSR in connection with gas chromatography, especially for the detailed quantification of cyclic ethers. Furthermore, JSR in conjunction with mass spectromet...
42 CitationsSource
The methoxymethyl radical, CH3OCH2, is an important intermediate in the low temperature combustion of dimethyl ether. The kinetics and yields of OH from the reaction of the methoxymethyl radical with O2 have been measured over the temperature and pressure ranges of 195–650 K and 5–500 Torr by detecting the hydroxyl radical using laser-induced fluorescence following the excimer laser photolysis (248 nm) of CH3OCH2Br. The reaction proceeds via the formation of an energized CH3OCH2O2 adduct, which ...
29 CitationsSource
#1Zoha Azizi (IAU: Islamic Azad University)H-Index: 4
#2Mohsen Rezaeimanesh (IAU: Islamic Azad University)H-Index: 3
Last. Mohammad Reza Rahimpour (Shiraz University)H-Index: 39
view all 4 authors...
Abstract Dimethyl ether (DME) is a well-known propellant and coolant, an alternative clean fuel for diesel engines which simultaneously is capable of achieving high performance and low emission of CO, NO x and particulates in its combustion. It can be produced from a variety of feed-stocks such as natural gas, coal or biomass; and also can be processed into valuable co-products such as hydrogen as a sustainable future energy. This review, which also can be counted as an extensive, pioneer review...
138 CitationsSource
Cited By38
Newest
Last. Fabian Mauss (BTU: Brandenburg University of Technology)H-Index: 32
view all 9 authors...
Abstract Laminar flame speeds of dimethyl ether and dimethoxymethane at pressures from 1 to 5 bar and initial temperatures from 298 to 373 K were determined experimentally using a constant volume spherical vessel and a heat flux burner setup. This study is the first to report dimethoxymethane laminar flame speeds at a pressure higher than 1 bar. Using these experimental data along with data available in the literature, a new kinetic model for the prediction of the oxidation behavior of dimethyl ...
Source
#1Handong Liao (THU: Tsinghua University)H-Index: 2
#2Shiqing Kang (THU: Tsinghua University)H-Index: 1
Last. Bin Yang (THU: Tsinghua University)H-Index: 41
view all 5 authors...
Abstract The influence of ozone addition on the low-temperature oxidation of dimethyl ether (DME) was investigated experimentally in an atmospheric-pressure jet-stirred reactor, over the temperature range of 400–800 K. Detailed speciation information was obtained by employing synchrotron vacuum ultraviolet photoionization mass spectrometry. Experimental results revealed that the ozone addition had a positive influence on the production of the highly reactive intermediates. Moreover, the low-temp...
Source
#1Dongxue Han (Dalian Maritime University)
#2Hongming Yin (Dalian Maritime University)
Last. Dajun Liu (Dalian Maritime University)
view all 5 authors...
Abstract Dimethyl ether (DME) was an interesting alternative fuel for diesel and HCCI engines with the global energy crisis and growing environmental concerns. The DME pyrolysis was investigated experimentally from 700 K to 1220 K in a flow reactor. The concentration of DME and products has been detected by a gas chromatography with a thermal conductivity detector. In addition to methane, carbon monoxide, ethylene and ethane, methanol has been detected in present study. A kinetic mechanism for D...
1 CitationsSource
#1Zeynep SerinyelH-Index: 13
#2Maxence LailliauH-Index: 2
Last. Philippe DagautH-Index: 51
view all 4 authors...
The oxidation of din -propyl-ether (DPE), was studied in a jet-stirred reactor. Fuel-lean, stoichiometric and fuel-rich mixtures (phi = 0.5-4) were oxidized at a constant fuel mole fraction of 1000 ppm, at temperatures ranging from 470 to 1160 K, at 10 atm, and constant residence time of 700 ms. The mole fraction profiles obtained through sonic probe sampling, were analyzed by gas chromatography and Fourier Transform Infrared spectrometry. As was the case in our previous studies on ethers (dieth...
Source
#1Julia Wullenkord (Bielefeld University)H-Index: 3
#2Isabelle Graf (Bielefeld University)H-Index: 5
Last. Katharina Kohse-Höinghaus (Bielefeld University)H-Index: 49
view all 7 authors...
Abstract Several different ether components have been proposed as renewable replacements for diesel fuel in compression ignition engines. From a fundamental point of view, blends of n-heptane and dimethyl ether (DME) have been considered in this study, where n-heptane is a single-component diesel surrogate and DME acts as a representative for oxymethylene ethers. n-Heptane and n-heptane / DME blends have been investigated experimentally under laminar premixed low-pressure and non-premixed atmosp...
1 CitationsSource
#1Yiguang Ju (Princeton University)H-Index: 57
#2Christopher B. Reuter (Princeton University)H-Index: 8
Last. Sang Hee Won (USC: University of South Carolina)H-Index: 3
view all 5 authors...
Abstract Cool flames play a critical role in ignition timing, burning rate, burning limits, engine knocking, and emissions in conventional and advanced combustion engines. This paper provides an overview of the recent progress in experimental and computational studies of cool flames. First, a brief review of low-temperature chemistry and classical studies of cool flames is presented. Next, the recent experimental and computational findings of cool flames in microchannels, microgravity droplet co...
2 CitationsSource
#1Hamid Hashemi (DTU: Technical University of Denmark)H-Index: 8
#2Jakob Munkholt Christensen (DTU: Technical University of Denmark)H-Index: 15
Last. Peter Glarborg (DTU: Technical University of Denmark)H-Index: 51
view all 3 authors...
Abstract The pyrolysis and oxidation of dimethyl ether (DME) and its mixture with methane were investigated at high pressure (50 and 100 bar) and intermediate temperature (450–900 K). Mixtures highly diluted in nitrogen with different fuel–air equivalence ratios ( Φ = ∞ , 20, 1, 0.06) were studied in a laminar flow reactor. At 50 bar, the DME pyrolysis started at 825 K and the major products were CH4, CH2O, and CO. For the DME oxidation at 50 bar, the onset temperature of reaction was 525 K, ind...
1 CitationsSource
#1Sascha Jacobs (RWTH Aachen University)H-Index: 1
#2Malte Döntgen (UH: University of Helsinki)H-Index: 5
Last. K. Alexander Heufer (RWTH Aachen University)H-Index: 5
view all 10 authors...
Abstract In this study (Part II), the oxidation of dimethoxymethane (DMM) is investigated and a detailed chemical reaction model developed for a comprehensive description of both high- and low-temperature oxidation processes. The sub-mechanism of DMM is implemented using AramcoMech2.0 as the base mechanism. Rate coefficients are based on analogies with those for dimethyl ether, diethyl ether, and n-pentane oxidation. Furthermore, theoretical studies from recent works are also included in the pre...
1 CitationsSource
#1Zoi Salta (UoI: University of Ioannina)H-Index: 4
#2Stavroula Liaska (UoI: University of Ioannina)H-Index: 2
Last. Agnie M. Kosmas (UoI: University of Ioannina)H-Index: 10
view all 5 authors...
Abstract Computational studies on the reactions of the peroxy radical, CF 3 OCH 2 O 2 . , with the species HO 2 . and NO . in the gas-phase are carried out , using ab initio and density functional theory methods. Formation of CF 3 OCH 2 OOH, through the attractive triplet state, is shown to be the dominant pathway in the reaction with HO 2 . . The coupling with NO . leads primarily to CF 3 OCH 2 O . and NO 2 . through the decomposition of the association nitrite minimum CF 3 OCH 2 OONO. The nitr...
Source
The aim of this paper is to review recent progress in detection and quantification of hydroperoxides, and to understand their reaction kinetics in combustion environments. Hydroperoxides, characterized by an-OOH group, are ubiquitous in the atmospheric oxidation of volatile organic compounds (~300 K), and in the liquid and gas phase oxidation of fuel components at elevated temperatures (~400-1000 K). They are responsible for two-stage fuel ignition in internal combustion engines and they play an...
2 CitationsSource