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

机译：用于使用毡毡和互补成分在化学反应工程背景下解决PDE的开源计算工具箱的提议

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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.
机译：在这一贡献中，通过解决两种案例研究，将由芬音和互补包装组成的开源计算工具箱和互补包装。首先，基于与软件Aspen定制建模器（ACM）的比较，模拟并用作邻苯二甲酸酐对邻苯二甲酸酐的氧化。结果显示出2％的最大绝对误差，因此是一个很好的芬太科/ ACM协议。其次，通过CO2甲烷化的合成天然气（SNG）产生的细节覆盖。在这种情况下，对采用二维和瞬态伪均匀模型的管束固定床反应器进行参数研究。讨论，讨论和成功与文献对比进行了关键变量的操作窗口。因此，计算工具箱方法和结果的一致性被验证，强化芬太科和补充作为解决有关化学反应工程的数学模型的有趣替代方案。

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