Challenges in Atomistic-to-Continuum Coupling

Challenges in Atomistic-to-Continuum Coupling

This paper is concerned with the design, analysis, and implementation of concurrent coupling approaches where different (atomic and continuous) models are used simultaneously within a single simulation process. Thereby, several problems or pitfalls can happen, for example, the reflection of molecula...

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Main Author: Konstantin Fackeldey
Format: Article
Language:English
Published: Hindawi Limited 2015-01-01
Series:Mathematical Problems in Engineering
Online Access:http://dx.doi.org/10.1155/2015/834517
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spelling doaj-324e4860dd0145cba1dec145ce2ff8822020-11-25T01:00:18ZengHindawi LimitedMathematical Problems in Engineering1024-123X1563-51472015-01-01201510.1155/2015/834517834517Challenges in Atomistic-to-Continuum CouplingKonstantin Fackeldey0Institute for Mathematics, TU Berlin, Strasse des 17. Juni 135, 10623 Berlin, GermanyThis paper is concerned with the design, analysis, and implementation of concurrent coupling approaches where different (atomic and continuous) models are used simultaneously within a single simulation process. Thereby, several problems or pitfalls can happen, for example, the reflection of molecular movements at the “boundary” between the atomic and continuum regions which leads to an unphysical increase in energy in the atomic model. We investigate the problems with the aim of giving an introduction into this field and preventing errors for scientists starting their research towards multiscale methods.http://dx.doi.org/10.1155/2015/834517
collection DOAJ
language English
format Article
sources DOAJ
author Konstantin Fackeldey
spellingShingle Konstantin Fackeldey
Challenges in Atomistic-to-Continuum Coupling
Mathematical Problems in Engineering
author_facet Konstantin Fackeldey
author_sort Konstantin Fackeldey
title Challenges in Atomistic-to-Continuum Coupling
title_short Challenges in Atomistic-to-Continuum Coupling
title_full Challenges in Atomistic-to-Continuum Coupling
title_fullStr Challenges in Atomistic-to-Continuum Coupling
title_full_unstemmed Challenges in Atomistic-to-Continuum Coupling
title_sort challenges in atomistic-to-continuum coupling
publisher Hindawi Limited
series Mathematical Problems in Engineering
issn 1024-123X
1563-5147
publishDate 2015-01-01
description This paper is concerned with the design, analysis, and implementation of concurrent coupling approaches where different (atomic and continuous) models are used simultaneously within a single simulation process. Thereby, several problems or pitfalls can happen, for example, the reflection of molecular movements at the “boundary” between the atomic and continuum regions which leads to an unphysical increase in energy in the atomic model. We investigate the problems with the aim of giving an introduction into this field and preventing errors for scientists starting their research towards multiscale methods.
url http://dx.doi.org/10.1155/2015/834517
work_keys_str_mv AT konstantinfackeldey challengesinatomistictocontinuumcoupling
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