Hybrid molecular–continuum methods: From prototypes to coupling software

Philipp Neumann, Wolfgang Eckhardt, Hans-Joachim Bungartz

Research output: Contribution to journalArticlepeer-review

11 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


Dive into the research topics of 'Hybrid molecular–continuum methods: From prototypes to coupling software'. Together they form a unique fingerprint.

Cite this