Hybrid molecular–continuum methods: From prototypes to coupling software
KAUST Grant NumberK117
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AbstractIn this contribution, we review software requirements in hybrid molecular-continuum simulations. For this purpose, we analyze a prototype implementation which combines two frameworks-the Molecular Dynamics framework MarDyn and the framework Peano for spatially adaptive mesh-based simulations-and point out particular challenges of a general coupling software. Based on this analysis, we discuss the software design of our recently published coupling tool. We explain details on its overall structure and show how the challenges that arise in respective couplings are resolved by the software. © 2013 Elsevier Ltd. All rights reserved.
CitationNeumann P, Eckhardt W, Bungartz H-J (2014) Hybrid molecular–continuum methods: From prototypes to coupling software. Computers & Mathematics with Applications 67: 272–281. Available: http://dx.doi.org/10.1016/j.camwa.2013.07.006.
SponsorsWe gratefully acknowledge the support of the Faculty Graduate Center CeDoSIA at the Technische Universität München. We further thank the King Abdullah University of Science and Technology for providing computational resources (project K117) and Peter Hoffmann for his work on the prototype development.