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• W3217607564 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." @default.
• W3217607564 created "2021-12-06" @default.
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• W3217607564 date "2021-11-30" @default.
• W3217607564 modified "2023-09-27" @default.
• W3217607564 title "Transient Two-Way Molecular-Continuum Coupling with OpenFOAM and MaMiCo: A Sensitivity Study" @default.
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• W3217607564 doi "https://doi.org/10.3390/computation9120128" @default.
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