Numerical Simulation of the Partial Catalytic Oxidation of Ethane to Ethylene in Short Contact Time Reactors

The partial catalytic oxidation of ethane to ethylene in short contact time reactors is studied numerically. A single channel of a platinumcoated monolith reactor is modeled, including fully coupled uid mechanics, heat transfer, and multicomponent species transport. The model includes a detailed chemistry mechanism of Zerkle and Allendorf that involves 22 gas phase species involved in 77 reversible reactions, and 14 surface species and 35 surface reactions on the platinum surfaces. The model also includes conjugate heat transfer in the reactor wall. This highly coupled and nonlinear system was solved using the MPSalsa parallel reacting ows code. The fully-coupled Newton method employed in MPSalsa allowed for rapid analysis steady-state solution branches. Several parameter studies were performed on this model to investigate the e ect of key parameters on system performance, as measured by selectivity and conversion results.