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    Hybrid molecular–continuum methods: From prototypes to coupling software

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    Type
    Article
    Authors
    Neumann, Philipp
    Eckhardt, Wolfgang
    Bungartz, Hans-Joachim
    KAUST Grant Number
    K117
    Date
    2014-02
    Permanent link to this record
    http://hdl.handle.net/10754/598525
    
    Metadata
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    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.
    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.
    Publisher
    Elsevier BV
    Journal
    Computers & Mathematics with Applications
    ISSN
    0898-1221
    DOI
    10.1016/j.camwa.2013.07.006
    ae974a485f413a2113503eed53cd6c53
    10.1016/j.camwa.2013.07.006
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