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

被引:107
作者
Moshammer, Kai [1 ,7 ]
Jasper, Ahren W. [1 ]
Popolan-Vaida, Denisia M. [2 ,3 ]
Wang, Zhandong [4 ]
Shankar, Vijai Shankar Bhavani [4 ]
Ruwe, Lena [5 ]
Taatjes, Craig A. [1 ]
Dagaut, Philippe [6 ]
Hansen, Nils [1 ]
机构
[1] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA
[2] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA
[3] Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA
[4] KAUST, CCRC, Thuwal 239556900, Saudi Arabia
[5] Univ Bielefeld, Dept Chem, D-33615 Bielefeld, Germany
[6] ICARE, CNRS INSIS, F-45071 Orleans 2, France
[7] Phys Tech Bundesanstalt, Bundesallee 100, D-38116 Braunschweig, Germany
基金
欧洲研究理事会;
关键词
PHOTOIONIZATION CROSS-SECTIONS; VALENCE-SHELL PHOTOABSORPTION; COMBUSTION CHEMISTRY; DISSOCIATIVE PHOTOIONIZATION; ABSORPTION; KINETICS; YIELDS; H2O2; VUV; PHOTODISSOCIATION;
D O I
10.1021/acs.jpca.6b06634
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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.
引用
收藏
页码:7890 / 7901
页数:12
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