Chemical Kinetic Modeling of Ethane Oxidation at Low and Intermediate Temperatures.

摘要

A detailed chemical kinetic mechanism for ethene oxidation has been developed and used to model intermediate temperature oxidation chemistry. The model was used to simulate the reactions in a static reactor at temperatures of 696 K and 718 K, an equivalence ratio of 2.0, and a pressure of 600 torr. Modeling results at these conditions were compared with experimental species concentration data. The calculated concentrations of the major products ethene oxide and carbon monoxide are in very good agreement with the experimental data. The calculated maximum concentrations of formaldehyde and methanol are slightly low, but the shapes of the profiles follow closely to the experimental species histories. The calculated methane concentrations are in good agreement in the early stages of the reaction, but are overpredicted in the latter stages. The predicted carbon dioxide levels are low in the early stages of the reaction. The modeling calculations identified some of the key reaction steps at the present conditions. The addition of HO2 and OH radicals to ethene and their subsequent reactions are responsible for the formation of the majority of the reaction intermediates. 34 refs., 3 figs. (ERA citation 14:024920)