The primary objective of this study is to develop an improved ﬁrst-principle-based mechanism that describes the molecular weight growth (MWG) kinetics observed during ethane pyrolysis. A proper characterization of the kinetics of ethane pyrolysis is a prerequisite for any analysis of hydrocarbon pyrolysis and oxidation. An earlier model accurately captured the fuel conversion and predicted formation of major species, including ethene, methane, hydrogen, etc., as well as several molecular weight growth species (e.g., benzene). But it systematically overpredicted the formation of olefin products (e.g., 1-butene, 2-butene), and failed to capture cyclopentadiene production. We now reexamine this system and have expanded the database using a high-pressure flow reactor to collect data up to a pressure of 30 atm. An expanded kinetic model has been developed that includes reactions to describe the formation of larger sized species up to C10. The updated model provides better predictions for ethane pyrolysis over a wide range of conditions, including the effect of pressure. The most significant improvement is the prediction of 1-butene and 2-butene, and the updated model also captures the formation trends of cyclopentadiene and toluene. Sensitivity and rate of production analysis are performed to identify the most important reactions. Chen Xu, Ahmed Sultan Al Shoaibi, Chenguang Wang, Hans-Heinrich Carstensen, and Anthony M. Dean. J. Phys. Chem. A 2011, 115, 10470

Improved kinetic model for ethane pyrolysis at high conversions and high pressures

249th National Meeting (2015)

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