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Röder, Fridolin ; Braatz, Richard D. ; Krewer, Ulrike:
Direct coupling of continuum and kinetic Monte Carlo models for multiscale simulation of electrochemical systems.
In: Computers & Chemical Engineering.
Bd. 121
(2019)
.
- S. 722-735.
ISSN 0098-1354
DOI: https://doi.org/10.1016/j.compchemeng.2018.12.016
Abstract
Electrochemical systems include atomistic processes at electrochemical interfaces and macroscopic transport processes, which can be modeled using kinetic Monte Carlo (kMC) simulation and continuum equations, respectively. Multiparadigm algorithms are applied to directly couple such models to study multiscale interactions. This article compares different algorithms for an example problem. Results quantify the effect of computational cost and numerical accuracy by the choice of algorithm and its configuration. The stochastic fluctuations of kMC simulations as well as sequential data exchange between the models generate errors in coupled simulations. Measures to reduce stochastic fluctuations or revise exchanged data can be either highly successful or futile, depending on the dominant cause of the error. Hence, we strongly advise to identify the different causes of errors and their mechanics when selecting a coupling algorithm or optimizing its configuration. This article provides various algorithms and suggestions for their configuration to enable efficient and robust multiscale simulations.
Weitere Angaben
| Publikationsform: | Artikel in einer Zeitschrift |
|---|---|
| Begutachteter Beitrag: | Ja |
| Keywords: | Multiparadigm; Multiscale; Electrochemcial systems; Interfaces; Computational methods |
| Institutionen der Universität: | Fakultäten > Fakultät für Ingenieurwissenschaften Fakultäten Fakultäten > Fakultät für Ingenieurwissenschaften > Juniorprofessur Methoden des Batteriemanagements > Juniorprofessur Methoden des Batteriemanagements - Juniorprof. Dr.-Ing. Fridolin Röder Fakultäten > Fakultät für Ingenieurwissenschaften > Juniorprofessur Methoden des Batteriemanagements |
| Titel an der UBT entstanden: | Nein |
| Themengebiete aus DDC: | 600 Technik, Medizin, angewandte Wissenschaften > 620 Ingenieurwissenschaften |
| Eingestellt am: | 20 Nov 2020 07:32 |
| Letzte Änderung: | 26 Sep 2023 12:08 |
| URI: | https://eref.uni-bayreuth.de/id/eprint/59650 |