Lawrence Livermore National Laboratory



A detailed chemical kinetic mechanism was developed and validated by comparison to experimental results from burner-stabilized flames, flow reactors, stirred reactors and shock tubes. The mechanism was validated over a wide range of temperatures, pressures and equivalence ratios. In the premixed laminar flame comparisons, the numerical results were compared to measured species concentration profiles from atmospheric, DME-air flames at equivalence ratios of 0.67 and 1.49. In the flow reactor comparisons, the mechanism was validated under pyrolysis conditions at a temperature of 1060 K, pressure of 2.5 atm, and equivalence ratio of one. Under near pyrolysis conditions in the flow reactor, the mechanism was validated at at a temperature of 1118 K, and a pressure of 1 atm. Under oxidation conditions in the flow reactor and at lower temperatures, the mechanism was validated over a temperature range of 580 to 852 K, a pressure range of 12 to 18 atm, and an equivalence ratio of 0.81 to 2.48. Under oxidation conditions in the flow reactor and at higher temperatures, the mechanism was validated over a temperature range of 944 to 1086 K, a pressure of 1 atm, and an equivalence ratio range of 0.3 to 3.4. Under stirred reactor conditions at low temperatures, the mechanism was validated over a temperature range of 550 to 800 K, a pressure of 10 atm, and equivalence ratios of 0.2 and 1.0. Under stirred reactor conditions at high temperatures, the mechanism was validated over a temperature range of 825 to 1200 K, a pressure of 1 and 10 atm, and an equivalence ratio of 1.0. Under shock tube conditions at low temperatures and high pressures, the mechanism was validated over a temperature range of 650 to 1300 K, pressures of 13 and 40 atm, and equivalence ratios of 1.0. Under shock tube conditions at high temperatures, the mechanism was validated over a temperature range of 1220 to 1600 K, a pressure of 3.5 bar, and equivalence ratios of 0.5, 1.0 and 2.0. The agreement between the calculations and the experiments was generally good. The quantitative comparisons can be seen in the references below.

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References

Fischer, S. L., F. L. Dryer, and H. J. Curran, "The Reaction Kinetics of Dimethyl Ether. I: High-Temperature Pyrolysis and Oxidation in Flow Reactors," Int. J. Chem. Kinet. 32: 713–740, 2000. Lawrence Livermore National Laboratory, Livermore, CA, UCRL-JC-239461. (The reaction rate references are given here).

Curran, H. J., S. L. Fischer, and F. L. Dryer, "The Reaction Kinetics of Dimethyl Ether. II: Low-Temperature Pyrolysis and Oxidation in Flow Reactors," Int. J. Chem. Kinet. 32: 741–759, 2000. Lawrence Livermore National Laboratory, Livermore, CA, UCRL-JC-239496.

Kaiser, E. W., T. J. Wallington, M. D. Hurley, J. Platz, H. J. Curran, W. J. Pitz, and C. K. Westbrook, “Experimental and Modeling Study of Premixed Atmospheric-Pressure Dimethyl Ether-Air Flames,” Journal of Physical Chemistry A 104, No. 35, 8194-8206 (2000), Lawrence Livermore National Laboratory, Livermore, CA, UCRL-JC-136123.