An adaptive moving grid method for solving convection dominated transport equations in chemical engineering

• Published in: Computers & chemical engineering 2014-12, Vol.71, p.467-477
• Main Authors: Kelling, R., Bickel, J., Nieken, U., Zegeling, P.A.
• Format: Article
• Language: English
• Subjects: Accessibility; Adaptive grid; Algorithms; Applied sciences; Catalysis; Chemical engineering; Chemistry; Computer simulation; Convection; Convection and heat transfer; Deacon process; DIANA; Dynamic simulation; Exact sciences and technology; Fluid dynamics; Fundamental areas of phenomenology (including applications); General and physical chemistry; Grid method; Mathematical models; MATLAB; Physics; Reactors; Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry; Three-way catalyst; Transport equations; Turbulent flows, convection, and heat transfer
• ISSN: 0098-1354; 1873-4375
• DOI: 10.1016/j.compchemeng.2014.09.011

•The implementation of an efficient adaptive grid method is presented.•The algorithm allows for a robust, simple, and fast implementation.•Test cases are used (Deacon process and oxygen storage in a three-way catalyst).•A fixed grid is outperformed with respect to accuracy and computational effort.•The algorithm is readily accessible to the reader through supplementary material. Convection dominated processes in chemical engineering are frequently accompanied by steep propagating fronts. Numerical simulation of corresponding models with uniform fixed grids requires an excessive amount of grid points along the expected range of the front movement. In this contribution the implementation of an efficient adaptive grid method is presented and applied to two relevant spatially one-dimensional cases, the chlorination stage of the Deacon process and oxygen storage processes in a three-way catalyst. The algorithm exhibits a high accuracy with a much lower number of grid points and a therefore reduced computational effort as opposed to a fixed grid simulation. The present work demonstrates that the algorithm allows for a robust, simple, and fast implementation of the adaptive grid method in common simulation tools and, together with adequate supplementary material, aims to make the method readily accessible to the interested reader.