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

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. © 2013 Elsevier Ltd. All rights reserved.

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

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.

Access to Document

10.1016/j.camwa.2013.07.006

Cite this

@article{9c59669d599e4214ba77adf6c592e390,

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. {\textcopyright} 2013 Elsevier Ltd. All rights reserved.",

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

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 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. This publication acknowledges KAUST support, but has no KAUST affiliated authors.",

year = "2014",

month = feb,

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

language = "English (US)",

volume = "67",

pages = "272--281",

journal = "Computers & Mathematics with Applications",

issn = "0898-1221",

publisher = "Elsevier",

number = "2",

}

TY - JOUR

T1 - Hybrid molecular–continuum methods: From prototypes to coupling software

AU - Neumann, Philipp

AU - Eckhardt, Wolfgang

AU - Bungartz, Hans-Joachim

N1 - 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.

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. © 2013 Elsevier Ltd. All rights reserved.

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. © 2013 Elsevier Ltd. All rights reserved.

UR - http://hdl.handle.net/10754/598525

UR - https://linkinghub.elsevier.com/retrieve/pii/S0898122113004252

UR - http://www.scopus.com/inward/record.url?scp=84891906895&partnerID=8YFLogxK

U2 - 10.1016/j.camwa.2013.07.006

DO - 10.1016/j.camwa.2013.07.006

M3 - Article

SN - 0898-1221

VL - 67

SP - 272

EP - 281

JO - Computers & Mathematics with Applications

JF - Computers & Mathematics with Applications

IS - 2

ER -

Hybrid molecular–continuum methods: From prototypes to coupling software

Abstract

Bibliographical note

Access to Document

Other files and links

Fingerprint

Cite this