A new comprehensive reaction mechanism for combustion of hydrocarbon fuels

• Published in: Combustion and Flame; (United States) Vol. 99; no. 2; pp. 201 - 211
• Main Authors: Ranzi, E., Sogaro, A., Gaffuri, P., Pennati, G., Westbrook, C.K., Pitz, W.J.
• Format: Journal Article Conference Proceeding
• Language: English
• Published: New York, NY Elsevier Inc 01.11.1994; Elsevier Science
• Subjects: 02 PETROLEUM; 025000 > Petroleum > Combustion; 03 NATURAL GAS; 034000 > Natural Gas > Combustion; 10 SYNTHETIC FUELS; 100400 > Synthetic Fuels > Combustion > (1990-); ACETALDEHYDE; ACETYLENE; ALCOHOLS; ALDEHYDES; ALKANES; ALKENES; ALKYNES; Applied sciences; CHEMICAL REACTION KINETICS; COMBUSTION KINETICS; Combustion. Flame; Energy; Energy. Thermal use of fuels; ETHANOL; ETHYLENE; Exact sciences and technology; FLUIDS; GASES; HYDROCARBONS; HYDROXY COMPOUNDS; INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; KINETICS; MATHEMATICAL MODELS; METHANOL; ORGANIC COMPOUNDS; PROPYLENE; REACTION INTERMEDIATES; REACTION KINETICS 400800 > Combustion, Pyrolysis, & High-Temperature Chemistry; SYNTHESIS GAS; Theoretical studies; Theoretical studies. Data and constants. Metering; Kinetic model; Pyrolysis; Experimental result; Hydrocarbon; Ignition; Reaction mechanism; Combustion; Oxidation; Chemical reaction kinetics
• ISSN: 0010-2180; 1556-2921
• DOI: 10.1016/0010-2180(94)90123-6

A detailed chemical kinetic model has been developed that accurately describes pyrolysis, ignition and oxidation of many small hydrocarbon fuels over a wide range of experimental conditions. Fuels include carbon monoxide and hydrogen methane, and other alkane species up to n-butane, ethylene, propene, acetylene, and oxygenated species such as methanol, 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 reaction mechanism has been tested for conditions that do not involve transport and diffusional processes, including plug flow and stirred reactors, batch reactors and shock tubes. The present kinetic model and its validation differ from previous comprehensive detailed reaction mechanisms in two important ways. First, in addition to conventional combustion data, experiments more commonly associated with chemical engineering problems such as oxidative coupling, oxidative pyrolysis and steam cracking are used to test the reaction mechanism, making it even more general than previous models. In addition, H-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 described that illustrate the generality of the model.