The resulting models with thermodynamics derived from DFT, LSR, and ML were loaded into a simulated packed bed reactor in Cantera. This reactor was modeled after the experimental setup used by Horn et al.. At the time of our study, Cantera could not solve the di↵erential algebraic equations to simulate a packed bed reactor directly, so a series of 700 continuously stirred tank reactors containing a set catalyst surface area were used to approximate the capillary reactor used in the Horn experiments. The reactor had an inner diameter of 16.5 mm, and a length of 70 mm. The catalyst foam occupied 10 mm of the total reactor length, starting after a 10 mm inlet, and followed by a 50 mm outlet, both containing no catalyst. The porosity of the catalyst was 0.81, and the surface area to volume ratio was 1.6 ⇥ 10 4 m 2 /m 3 .