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- Title
On a Robust and Efficient Numerical Scheme for the Simulation of Stationary 3-Component Systems with Non-Negative Species-Concentration with an Application to the Cu Deposition from a Cu-(β -alanine)-Electrolyte.
- Authors
Schwoebel, Stephan Daniel; Mehner, Thomas; Lampke, Thomas
- Abstract
Three-component systems of diffusion–reaction equations play a central role in the modelling and simulation of chemical processes in engineering, electro-chemistry, physical chemistry, biology, population dynamics, etc. A major question in the simulation of three-component systems is how to guarantee non-negative species distributions in the model and how to calculate them effectively. Current numerical methods to enforce non-negative species distributions tend to be cost-intensive in terms of computation time and they are not robust for big rate constants of the considered reaction. In this article, a method, as a combination of homotopy methods, modern augmented Lagrangian methods, and adaptive FEMs is outlined to obtain a robust and efficient method to simulate diffusion–reaction models with non-negative concentrations. Although in this paper the convergence analysis is not described rigorously, multiple numerical examples as well as an application to elctro-deposition from an aqueous Cu 2 + -(β -alanine) electrolyte are presented.
- Subjects
CHEMICAL processes; REACTION-diffusion equations; COMPUTER simulation; PHYSICAL &; theoretical chemistry; CHEMICAL engineering; LAMINAR boundary layer
- Publication
Algorithms, 2021, Vol 14, Issue 4, p113
- ISSN
1999-4893
- Publication type
Article
- DOI
10.3390/a14040113