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dc.contributor.authorNeumann, Philipp
dc.contributor.authorEckhardt, Wolfgang
dc.contributor.authorBungartz, Hans-Joachim
dc.date.accessioned2016-02-25T13:31:33Z
dc.date.available2016-02-25T13:31:33Z
dc.date.issued2014-02
dc.identifier.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.
dc.identifier.issn0898-1221
dc.identifier.doi10.1016/j.camwa.2013.07.006
dc.identifier.urihttp://hdl.handle.net/10754/598525
dc.description.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.
dc.description.sponsorshipWe 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.
dc.publisherElsevier BV
dc.subjectContinuum
dc.subjectCoupling
dc.subjectLattice Boltzmann
dc.subjectMolecular dynamics
dc.titleHybrid molecular–continuum methods: From prototypes to coupling software
dc.typeArticle
dc.identifier.journalComputers & Mathematics with Applications
dc.contributor.institutionTechnische Universitat Munchen, Munich, Germany
kaust.grant.numberK117


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