Title: | Transient two-way molecular-continuum coupling with openfoam and mamico: A sensitivity study | Authors: | Wittenberg, Helene Neumann, Philipp |
Language: | eng | Keywords: | dtec.bw | Issue Date: | 1-Dec-2021 | Publisher: | MDPI | Document Type: | Article | Project: | Makro/Mikro-Simulation des Phasenzerfalls im Transkritischen Bereich Resilience and Dynamic Noise Reduction at Exascale for Multiscale Simulation Coupling |
Journal / Series / Working Paper (HSU): | Computation | Volume: | 9 | Issue: | 12 | Publisher Place: | Basel | Abstract: | Molecular-continuum methods, as considered in this work, decompose the computational domain into continuum and molecular dynamics (MD) sub-domains. Compared to plain MD simulations, they greatly reduce computational effort. However, the quality of a fully two-way coupled simulation result strongly depends on a variety of system-specific parameters, and the corresponding sensitivity is only rarely addressed in the literature. Using a state-flux molecular-continuum coupling algorithm, we investigated the influences of various parameters, such as the size of the overlapping region, the coupling time step and the quality of ensemble-based sampling of flow velocities, in a Couette flow scenario. In particular, we considered a big setup in terms of domain size and number of time steps, which allowed us to investigate the long-term behavior of the coupling algorithm close to the incompressible regime. While mostly good agreement was reached on short time scales, it was the long-term behavior which differed even with slightly differently parametrized simulations. We demonstrated our findings by measuring the error in velocity, and we summarize our main observations with a few lessons learned. |
Organization Units (connected with the publication): | High Performance Computing DTEC.bw |
ISSN: | 2079-3197 2079-3197 |
Publisher DOI: | 10.3390/computation9120128 |
Appears in Collections: | 3 - Publication references (without fulltext) |
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