DETCHEM to be featured in two presentations at the Fall AIChE Annual Meeting October 27-31 in San Diego

Lee Tonkovich and Eric Daymo from Tonkomo, LLC will present two talks at the AIChE 2024 conference, highlighting DETCHEM's role in catalyst and reactor design. Lee will showcase how DETCHEM tools helped resolve coking issues in Dry Reforming of Methane (DRM) and improved Fischer Tropsch Synthesis (FTS) efficiency. Eric will compare 1D and 3D simulation results for catalytic fixed-bed reactors, demonstrating the computational efficiency of DETCHEM.

Lee Tonkovich (Tonkomo, LLC) will present HeatPath Catalyst Technologies and DETCHEM Accessible Simulation Tools to Produce Sustainable Aviation Fuels on Monday, October 28, 2024 from 1:38 PM - 1:55 PM in Sapphire Ballroom D (4, Hilton San Diego Bayfront Hotel). Dr. Tonkovich will discuss the superior performance of thin coatings on HeatPath catalyst supports for Steam Methane Reforming (SMR), Dry Reforming of Methane (DRM), and Fischer Tropsch Synthesis (FTS). Lee will show how DETCHEM PBR and CHANNEL aid in the design of catalysts and reactors. DETCHEM PBR identified the root cause of a coking problem and its solution for Dry Reforming of Methane. A CO concentrating effect inside a catalyst pellet allowed the carbon activity exceeding one where coke is thermodynamically favored to form. DRM modeling was based on an experimentally fit apparent kinetics mechanism for a simplified reaction network consisting of DRM, Water Gas Shift (WGS), and SMR steps. The presentation will also showcase HeatPath Fischer Tropsch catalysts that can operate without localized hotspots that otherwise cause thermal runaway, allowing unprecedented operating temperature and reactor efficiency (high carbon monoxide conversion and low methane production) with stable long-chain FTS production. Even at high temperatures (>250°C) for the cobalt-based catalyst, high fractions of high-carbon products were maintained with low methane. DETCHEM tools were instrumental to finding and solving reactor problems.

Eric Daymo (Tonkomo, LLC) will present Modeling of Catalytic Fixed-Bed Reactors: Comparison of 1D/2D Porous Media and 3D Particle-Resolved Simulations on Thursday, October 31, 2024 from 2:18-2:36 PM in Room 28A (Upper Level, San Diego Convention Center). Mr. Daymo will compare results from 1D DETCHEM PBR and 3D DETCHEM DUO Particle Resolved Computational Fluid Dynamics (PRCFD) for Catalytic Partial Oxidation (CPOX) of Methane, and DRM. In general, DETCHEM 1D PBR models match PRCFD results for a wide range of particle tube diameter to particle diameter ratios and particle Reynolds numbers, with calculation times on the order of seconds for DETCHEM PBR but hundreds of core hours for PRCFD. Additionally, DETCHEM DUO was extended for external heat and mass transfer in porous media, and simulation results will be presented showing a good match between the 2D porous media model and 3D PRCFD (see Figure) for CPOX and DRM chemistries. Again, simulation times are dramatically faster, as expected, for 2D porous media models as compared to PRCFD.