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

• Main Authors: Santiago Ortiz-Laverde, Camilo Rengifo, Martha Cobo, Manuel Figueredo
• Format: Article
• Language: English
• Published: Elsevier 2021-01-01
• Series: Heliyon
• Subjects: Aspen custom modeler; Chemical engineering; FEniCS; Open-source computational toolbox; o-xylene oxidation; Power-to-methane
• Online Access: http://www.sciencedirect.com/science/article/pii/S2405844020326153

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-xylene to 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.