Proposal of an open-source computational toolbox for solving PDEs in the context of chemical reaction engineering using FEniCS and complementary components

In this contribution, an open-source computational toolbox composed of FEniCS and complementary packages is introduced to the chemical and process engineering field by addressing two case studies. First, the oxidation of o-xyleneto phthalic anhydride is modelled and used as a FEniCS' proof-of-concept based on a comparison with the software Aspen Custom Modeler (ACM). The results show a maximum absolute error of 2% and thus a good FEniCS/ACM agreement. Second, synthetic natural gas (SNG) production through CO2 methanation is covered in further detail. In this instance, a parametric study is performed for a tube bundle fixed-bed reactor employing a two-dimensional and transient pseudo-homogeneous model. An operating window for critical variables is evaluated, discussed, and successfully contrasted with the literature. Therefore, the computational toolbox methodology and the consistency of the results are validated, strengthening FEniCS and complements as an interesting alternative to solve mathematical models concerning chemical reaction engineering.

Automated summary

This contribution introduces an open-source computational toolbox, consisting of FEniCS and complementary packages, to the field of chemical and process engineering. Two case studies are presented, highlighting the methodology's validity and consistency in solving mathematical models related to chemical reaction engineering. The results of the oxidation reaction and CO2 methanation reaction demonstrate good agreement between FEniCS and complementary packages.