Packed bed reactors are one of the most widely utilized reactors in today’s industry, consisting of randomly packed catalyst pellets with reaction participants flowing through the void space and diffusing into the pellets. The efficiency of these reactors is reduced due to a range of factors, and there exist continuous efforts to improve their performance. Due to their complexity, these systems offer numerous opportunities for optimization, relying on computational models to accelerate the exploration of enhancements. The modeling efforts rarely consider the pore space of the reactors, as its accurate representation requires large computational resources. In this work, we leverage an established model of ammonia synthesis to simulate reactors with explicitly resolved catalyst pellets in two dimensions. We reformulate one of the original parameters and identify its suitable value through an optimization algorithm, along with the properties of pellet size distribution that best approximates the actual process. We then use a recently proposed approach for identifying the structural characteristics of porous media that dominate their performance to find which pore-scale properties are likely to have an impact on reactor performance. Once found, we change the suggested properties by manipulating particle radii and their spacing, achieving the expected yield increase. We show that these structural changes can be used to introduce both significant and gradual increases of product yield, which is beneficial for identifying ways to improve the reactor performance and the model itself.
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