{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,26]],"date-time":"2026-02-26T13:24:56Z","timestamp":1772112296189,"version":"3.50.1"},"reference-count":29,"publisher":"MDPI AG","issue":"12","license":[{"start":{"date-parts":[[2021,11,30]],"date-time":"2021-11-30T00:00:00Z","timestamp":1638230400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Computation"],"abstract":"<jats:p>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.<\/jats:p>","DOI":"10.3390\/computation9120128","type":"journal-article","created":{"date-parts":[[2021,11,30]],"date-time":"2021-11-30T04:48:37Z","timestamp":1638247717000},"page":"128","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":7,"title":["Transient Two-Way Molecular-Continuum Coupling with OpenFOAM and MaMiCo: A Sensitivity Study"],"prefix":"10.3390","volume":"9","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-5273-9876","authenticated-orcid":false,"given":"Helene","family":"Wittenberg","sequence":"first","affiliation":[{"name":"High Performance Computing, Helmut-Schmidt-University, Holstenhofweg 85, 22043 Hamburg, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8604-8846","authenticated-orcid":false,"given":"Philipp","family":"Neumann","sequence":"additional","affiliation":[{"name":"High Performance Computing, Helmut-Schmidt-University, Holstenhofweg 85, 22043 Hamburg, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2021,11,30]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"R5792","DOI":"10.1103\/PhysRevE.52.R5792","article-title":"Molecular dynamics\u2013continuum hybrid computations: A tool for studying complex fluid flows","volume":"52","author":"Thompson","year":"1995","journal-title":"Phys. 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