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surfaceChemistryFoam: An OpenFOAM-based library for detailed surface chemistry in reacting flow simulations
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DOI：10.1016/j.cpc.2026.110290.png)
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Abstract
En 中文
A framework for handling diverse surface reaction mechanisms in catalytic systems is currently unavailable in OpenFOAM. This limitation stems from the inherent complexity of heterogeneous reactions occurring at the interface between solid catalyst surfaces and surrounding gases. In this work, we introduce a novel methodology that enables the flexible development and implementation of complex surface reaction models within OpenFOAM. Based on this methodology, a new surface reaction library is developed to extend OpenFOAM with computational fluid dynamics capabilities for simulating reactive flows coupled with detailed surface chemical microkinetics. The library supports multiple classes of surface reaction formulations, including Arrhenius-type rate expressions, sticking-coefficient models, and surface coverage-dependent mechanisms. The proposed framework is validated through simulations of catalytic hydrogen oxidation over a Rh/Al 2 O 3 catalyst in stagnation-flow and annular reactor configurations. The simulation results show good agreement with experimental and numerical results, demonstrating the accuracy and reliability of the implementation. The applicability of the framework is further demonstrated by simulating catalytic ammonia decomposition in a realistic packed-bed reactor. The developed library is implemented as native OpenFOAM code and can be readily integrated into any OpenFOAM-based solver of the same version, enabling simulations of catalytic reacting flows with particle-resolved catalyst model.
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