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Direct coupling of continuum and kinetic Monte Carlo models for multiscale simulation of electrochemical systems

Title data

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. Vol. 121 (2 February 2019) . - pp. 722-735.
ISSN 0098-1354
DOI: https://doi.org/10.1016/j.compchemeng.2018.12.016

Abstract in another language

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.

Further data

Item Type: Article in a journal
Refereed: Yes
Keywords: Multiparadigm; Multiscale; Electrochemcial systems; Interfaces; Computational methods
Institutions of the University: Faculties > Faculty of Engineering Science
Faculties
Faculties > Faculty of Engineering Science > Junior Professor Methods of Monitoring and Managing Batteries > Junior Professor Methods of Monitoring and Managing Batteries - Juniorprof. Dr.-Ing. Fridolin Röder
Result of work at the UBT: No
DDC Subjects: 600 Technology, medicine, applied sciences > 620 Engineering
Date Deposited: 20 Nov 2020 07:32
Last Modified: 27 Nov 2020 07:34
URI: https://eref.uni-bayreuth.de/id/eprint/59650