Hybrid molecular–continuum methods: From prototypes to coupling software

Philipp Neumann, Wolfgang Eckhardt, Hans-Joachim Bungartz

Research output: Contribution to journalArticlepeer-review

10 Scopus citations


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.
Original languageEnglish (US)
Pages (from-to)272-281
Number of pages10
JournalComputers & Mathematics with Applications
Issue number2
StatePublished - Feb 2014
Externally publishedYes

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledged KAUST grant number(s): K117
Acknowledgements: 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.
This publication acknowledges KAUST support, but has no KAUST affiliated authors.


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