NEW COMPREHENSIVE REACTION-MECHANISM FOR COMBUSTION OF HYDROCARBON FUELS

A detailed chemical kinetic model has been developed that accurately d escribes pyrolysis, ignition and oxidation of many small hydrocarbon f uels over a wide range of experimental conditions. Fuels include carbo n monoxide and hydrogen methane, and other alkane species up to rt-but ane, ethylene, propene, acetylene, and oxygenated species such as meth anol, acetaldehyde, and ethanol. Formation of some larger intermediate and product species including benzene, butadiene, large olefins, and cyclopentadiene has been treated in a semiempirical manner. The reacti on mechanism has been tested for conditions that do not involve transp ort and diffusional processes, including plug flow and stirred reactor s, batch reactors and shock tubes. The present kinetic model and its v alidation differ from previous comprehensive detailed reaction mechani sms in two important ways. First, in addition to conventional combusti on data, experiments more commonly associated with chemical engineerin g problems such as oxidative coupling, oxidative pyrolysis and steam c racking are used to test the reaction mechanism, making it even more g eneral than previous models. In addition, II-atom abstraction and some other reaction rates, even for the smaller C-2, C-3, and C-4 species, are treated using approximations that facilitate future extensions to larger fuels in a convenient manner. The construction of the reaction mechanism and selected comparisons with experimental data are describ ed that illustrate the generality of the model.