Hybrid molecular-continuum methods: From prototypes to coupling software

Philipp Neumann; Wolfgang Eckhardt; Hans Joachim Bungartz

doi:10.1016/j.camwa.2013.07.006

Hybrid molecular-continuum methods: From prototypes to coupling software

Philipp Neumann, Wolfgang Eckhardt, Hans Joachim Bungartz

Informatics 5 - Chair of Scientific Computing

Technical University of Munich

Research output: Contribution to journal › Article › peer-review

11 Scopus citations

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.

Original language	English
Pages (from-to)	272-281
Number of pages	10
Journal	Computers and Mathematics with Applications
Volume	67
Issue number	2
DOIs	https://doi.org/10.1016/j.camwa.2013.07.006
State	Published - Feb 2014

Keywords

Continuum
Coupling
Lattice Boltzmann
Molecular dynamics

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10.1016/j.camwa.2013.07.006

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title = "Hybrid molecular-continuum methods: From prototypes to coupling software",

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.",

keywords = "Continuum, Coupling, Lattice Boltzmann, Molecular dynamics",

author = "Philipp Neumann and Wolfgang Eckhardt and Bungartz, {Hans Joachim}",

note = "Funding Information: We gratefully acknowledge the support of the Faculty Graduate Center CeDoSIA at the Technische Universit{\"a}t M{\"u}nchen. 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. ",

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doi = "10.1016/j.camwa.2013.07.006",

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T2 - From prototypes to coupling software

AU - Neumann, Philipp

AU - Eckhardt, Wolfgang

AU - Bungartz, Hans Joachim

N1 - Funding Information: 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.

PY - 2014/2

Y1 - 2014/2

N2 - 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.

AB - 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.

KW - Continuum

KW - Coupling

KW - Lattice Boltzmann

KW - Molecular dynamics

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M3 - Article

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SN - 0898-1221

VL - 67

SP - 272

EP - 281

JO - Computers and Mathematics with Applications

JF - Computers and Mathematics with Applications

IS - 2

ER -

Hybrid molecular-continuum methods: From prototypes to coupling software

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Keywords

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