A Detailed Combined Experimental and Theoretical Study on Dimethyl Either/Propane Blended Oxidation

Authors: E. E. Dames, A. S. Rosen, B. W. Weber, C. W. Gao, C. J. Sung, and W. H. Green

Direct link to the paper: https://doi.org/10.1016/j.combustflame.2016.02.021

Abstract:

In this paper, a binary fuel model for dimethyl ether (DME) and propane is developed, with a focus on engine-relevant conditions (10–50 atm and 550–2000 K). New rapid compression machine (RCM) data are obtained for the purpose of further validating the binary fuel model, identifying reactions important to low-temperature propane and DME oxidation, and understanding the ignition-promoting effect of DME on propane. It is found that the simulated RCM data for DME/propane mixtures is very sensitive to the rates of C₃H₈ + OH, which acts as a radical sink relative to DME oxidation, especially at high relative DME concentrations. New rate evaluations are conducted for the reactions of C₃H₈ + OH = products as well as the self-reaction of methoxymethyl peroxy (in competition with RO₂ = QOOH isomerization) of 2CH₃OCH₂O₂ = products. Accurate phenomenological rate constants, k(T, P), are computed by RRKM/ME methods (with energies obtained at the CCSD(T)-F12a/cc-pVTZ-F12 level of theory) for several radical intermediates relevant to DME. The model developed in this paper (120 species and 711 reactions) performs well against the experimental targets tested here and is suitable for use over a wide range of conditions. In addition, the reaction mechanism generator software RMG is used to explore cross-reactions between propane and DME radical intermediates. These cross-reactions did not have a significant effect on simulations of the conditions modeled in this paper, suggesting that kinetic models for high- and low-reactivity binary fuel mixtures may be assembled from addition of their corresponding submodels and a small molecule foundation model.

Citation: E. E. Dames, A. S. Rosen, B. W. Weber, C. W. Gao, C. J. Sung, and W. H. Green, “A Detailed Combined Experimental and Theoretical Study on Dimethyl Either/Propane Blended Oxidation,” Combustion and Flame 168, 310-330 (2016).