Hybrid molecular–continuum methods: From prototypes to coupling software

Handle URI:
http://hdl.handle.net/10754/598525
Title:
Hybrid molecular–continuum methods: From prototypes to coupling software
Authors:
Neumann, Philipp; Eckhardt, Wolfgang; Bungartz, Hans-Joachim
Abstract:
In 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.
Citation:
Neumann 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.
Publisher:
Elsevier BV
Journal:
Computers & Mathematics with Applications
KAUST Grant Number:
K117
Issue Date:
Feb-2014
DOI:
10.1016/j.camwa.2013.07.006
Type:
Article
ISSN:
0898-1221
Sponsors:
We 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.
Appears in Collections:
Publications Acknowledging KAUST Support

Full metadata record

DC FieldValue Language
dc.contributor.authorNeumann, Philippen
dc.contributor.authorEckhardt, Wolfgangen
dc.contributor.authorBungartz, Hans-Joachimen
dc.date.accessioned2016-02-25T13:31:33Zen
dc.date.available2016-02-25T13:31:33Zen
dc.date.issued2014-02en
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.en
dc.identifier.issn0898-1221en
dc.identifier.doi10.1016/j.camwa.2013.07.006en
dc.identifier.urihttp://hdl.handle.net/10754/598525en
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.en
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.en
dc.publisherElsevier BVen
dc.subjectContinuumen
dc.subjectCouplingen
dc.subjectLattice Boltzmannen
dc.subjectMolecular dynamicsen
dc.titleHybrid molecular–continuum methods: From prototypes to coupling softwareen
dc.typeArticleen
dc.identifier.journalComputers & Mathematics with Applicationsen
dc.contributor.institutionTechnische Universitat Munchen, Munich, Germanyen
kaust.grant.numberK117en
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