Numerical simulation of a structured catalytic methane reformer by DUO: The new computational interface for OpenFOAM® and DETCHEM™

• Spatial profiles resolved in partial oxidation of methane over Rh/Al2O3 coated honeycombs.
• New interface between OpenFOAM (3d CFD) and DETCHEM (kinetics) developed.
• Predicted spatial profiles agree well with ones measured by capillary technique.
• Strong impact of solid heat transfer on the process elucidated.
• Thermal boundary and interface conditions important for reliable prediction.

The catalytic partial oxidation of methane over a honeycomb-structured Rh/Al2O3 coated catalyst is studied at a molar C/O ratio of unity and short-contact times experimentally and numerically. Axial species and temperature profiles inside the catalytic monolith are measured by a capillary sampling technique. A detailed numerical analysis of the flow, temperature and species concentration profiles is conducted using the new software tool DUO, which is an interface for the coupling of the computational tools OpenFOAM® and DETCHEM™. This interface enables the integration of detailed surface chemistry into OpenFOAM® and allows the time-efficient calculation of structured catalysts and other catalytic reactors with multiple combined fluid and solid regions including heterogeneous reactions. In comparison with experimental data, spatial profiles of species and temperature are analyzed. The thermal boundary conditions are shown to have a strong impact on reliable predictions. Even though the characteristics of the influence of radial heat loss on the conversion can be governed, the use of a radiation model is recommended.

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