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    Quantification of the Keto-Hydroperoxide (HOOCH2OCHO) and Other Elusive Intermediates during Low-Temperature Oxidation of Dimethyl Ether

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    Type
    Article
    Authors
    Moshammer, Kai
    Jasper, Ahren W.
    Popolan-Vaida, Denisia M.
    Wang, Zhandong cc
    Shankar, Vijai cc
    Ruwe, Lena
    Taatjes, Craig A.
    Dagaut, Philippe cc
    Hansen, Nils
    KAUST Department
    Clean Combustion Research Center
    Mechanical Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2016-10-04
    Online Publication Date
    2016-10-04
    Print Publication Date
    2016-10-13
    Permanent link to this record
    http://hdl.handle.net/10754/622453
    
    Metadata
    Show full item record
    Abstract
    This work provides new temperature-dependent mole fractions of elusive intermediates relevant to the low-temperature oxidation of dimethyl ether (DME). It extends the previous study of Moshammer et al. [ J. Phys. Chem. A 2015, 119, 7361–7374] in which a combination of a jet-stirred reactor and molecular beam mass spectrometry with single-photon ionization via tunable synchrotron-generated vacuum-ultraviolet radiation was used to identify (but not quantify) several highly oxygenated species. Here, temperature-dependent concentration profiles of 17 components were determined in the range of 450–1000 K and compared to up-to-date kinetic modeling results. Special emphasis is paid toward the validation and application of a theoretical method for predicting photoionization cross sections that are hard to obtain experimentally but essential to turn mass spectral data into mole fraction profiles. The presented approach enabled the quantification of the hydroperoxymethyl formate (HOOCH2OCH2O), which is a key intermediate in the low-temperature oxidation of DME. The quantification of this keto-hydroperoxide together with the temperature-dependent concentration profiles of other intermediates including H2O2, HCOOH, CH3OCHO, and CH3OOH reveals new opportunities for the development of a next-generation DME combustion chemistry mechanism.
    Citation
    Moshammer K, Jasper AW, Popolan-Vaida DM, Wang Z, Bhavani Shankar VS, et al. (2016) Quantification of the Keto-Hydroperoxide (HOOCH2OCHO) and Other Elusive Intermediates during Low-Temperature Oxidation of Dimethyl Ether. The Journal of Physical Chemistry A 120: 7890–7901. Available: http://dx.doi.org/10.1021/acs.jpca.6b06634.
    Sponsors
    This material is based upon work supported by the U.S.Department of Energy (DOE), Office of Science, Office ofBasic Energy Sciences. D.M.P.-V. is supported by the DOE Gas Phase Chemical Physics Program at Lawrence Berkeley National Laboratory, under Contract DEAC02-05CH11231. We thank Paul Fugazzi for technical assistance and Profs.Leone, Sarathy, and Kohse-Hoinghaus for continuing support of this project, and Prof. Lucchese for providing his code. P.D. received funding from the European Research Council under the European Community's Seventh Framework Programme (FP7/2007-2013)/ERC Grant Agreement 291049-2G-CSafe. Z.W. and V.S.B.S. acknowledge competitive research funding given to the Clean Combustion Research Center from the King Abdullah University of Science and Technology. The Advance Light Source is supported by the Director, Office of Science,Office of Basic Energy Sciences, of the U.S. DOE under Contract DEAC02-05CH11231. Sandia is a multimission laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the National Nuclear Security Administration under Contract DE-AC04-94-AL85000.
    Publisher
    American Chemical Society (ACS)
    Journal
    The Journal of Physical Chemistry A
    DOI
    10.1021/acs.jpca.6b06634
    Additional Links
    http://pubs.acs.org/doi/abs/10.1021/acs.jpca.6b06634
    ae974a485f413a2113503eed53cd6c53
    10.1021/acs.jpca.6b06634
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Mechanical Engineering Program; Clean Combustion Research Center

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