A Systematically-Generated, Pressure-Dependent Mechanism for High-Conversion Ethane Pyrolysis. Part I: Pathways to the Minor Products
D M. Matheu, J M. Grenda
The deposition of carbon during hydrocarbon pyrolysis is part of many industrial processes. The rate and nature of deposition depend, in part, on the gas-phase chemistry of the minor pyrolysis products, which are deposition precursors. But the specific reaction pathways governing the formation and destruction of these gas-phase products are only partially known. We apply an updated version of our automated mechanism generation tool, called XMG-PDep, to the high-conversion, pyrocarbon-depositing ethane pyrolysis system of Glasier and Pacey, in order to systematically uncover the likely reaction pathways governing the observed minor products acetylene, propylene, 1,3butadiene, and benzene. Thorough examination by means of sensitivity, equilibrium, and reaction-pathway analyses reveals an extremely complex, intertwined set of reaction pathways, some of which are not often considered in the wider pyrolysis literature. Large, aggregated sets of disproportionation reactions appear to play an important role in the formation of benzene. Our results motivate Part II of this work, which examines: 1. The specific effects of large groups of radical disproportionations; 2. the possibility that reaction families missing from XMG-PDep could explain some of the minor product formation, 3. the consequences of the plug-flow assumption used here, and 4. the possibility that pressure changes in the reactor could alter the distribution of the deposition precursors.
and Grenda, J.
A Systematically-Generated, Pressure-Dependent Mechanism for High-Conversion Ethane Pyrolysis. Part I: Pathways to the Minor Products, Journal of Physical Chemistry A
(Accessed June 5, 2023)