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The heterogeneous multiscale method applied to inelastic polymer mechanics
Mechanisms emerging across multiple scales are ubiquitous in physics and methods designed to investigate them are becoming essential. The heterogeneous multiscale method (HMM) is one of these, concurrently simulating the different scales while keeping them separate. Owing to the significant computat...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
The Royal Society Publishing
2019
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6388009/ https://www.ncbi.nlm.nih.gov/pubmed/30967034 http://dx.doi.org/10.1098/rsta.2018.0150 |
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author | Vassaux, M. Richardson, R. A. Coveney, P. V. |
author_facet | Vassaux, M. Richardson, R. A. Coveney, P. V. |
author_sort | Vassaux, M. |
collection | PubMed |
description | Mechanisms emerging across multiple scales are ubiquitous in physics and methods designed to investigate them are becoming essential. The heterogeneous multiscale method (HMM) is one of these, concurrently simulating the different scales while keeping them separate. Owing to the significant computational expense, developments of HMM remain mostly theoretical and applications to physical problems are scarce. However, HMM is highly scalable and is well suited for high performance computing. With the wide availability of multi-petaflop infrastructures, HMM applications are becoming practical. Rare applications to mechanics of materials at low loading amplitudes exist, but are generally confined to the elastic regime. Beyond that, where history-dependent, irreversible or nonlinear mechanisms occur, not only computational cost but also data management issues arise. The micro-scale description loses generality, developing a specific microstructure based on the deformation history, which implies inter alia that as many microscopic models as discrete locations in the macroscopic description must be simulated and stored. Here, we present a detailed description of the application of HMM to inelastic mechanics of materials, with emphasis on the efficiency and accuracy of the scale-bridging methodology. The method is well suited to the estimation of macroscopic properties of polymers (and derived nanocomposites) starting from knowledge of their atomistic chemical structure. Through application of the resulting workflow to polymer fracture mechanics, we demonstrate deviation in the predicted fracture toughness relative to a single-scale molecular dynamics approach, thus illustrating the need for such concurrent multiscale methods in the predictive estimation of macroscopic properties. This article is part of the theme issue ‘Multiscale modelling, simulation and computing: from the desktop to the exascale’. |
format | Online Article Text |
id | pubmed-6388009 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2019 |
publisher | The Royal Society Publishing |
record_format | MEDLINE/PubMed |
spelling | pubmed-63880092019-02-28 The heterogeneous multiscale method applied to inelastic polymer mechanics Vassaux, M. Richardson, R. A. Coveney, P. V. Philos Trans A Math Phys Eng Sci Articles Mechanisms emerging across multiple scales are ubiquitous in physics and methods designed to investigate them are becoming essential. The heterogeneous multiscale method (HMM) is one of these, concurrently simulating the different scales while keeping them separate. Owing to the significant computational expense, developments of HMM remain mostly theoretical and applications to physical problems are scarce. However, HMM is highly scalable and is well suited for high performance computing. With the wide availability of multi-petaflop infrastructures, HMM applications are becoming practical. Rare applications to mechanics of materials at low loading amplitudes exist, but are generally confined to the elastic regime. Beyond that, where history-dependent, irreversible or nonlinear mechanisms occur, not only computational cost but also data management issues arise. The micro-scale description loses generality, developing a specific microstructure based on the deformation history, which implies inter alia that as many microscopic models as discrete locations in the macroscopic description must be simulated and stored. Here, we present a detailed description of the application of HMM to inelastic mechanics of materials, with emphasis on the efficiency and accuracy of the scale-bridging methodology. The method is well suited to the estimation of macroscopic properties of polymers (and derived nanocomposites) starting from knowledge of their atomistic chemical structure. Through application of the resulting workflow to polymer fracture mechanics, we demonstrate deviation in the predicted fracture toughness relative to a single-scale molecular dynamics approach, thus illustrating the need for such concurrent multiscale methods in the predictive estimation of macroscopic properties. This article is part of the theme issue ‘Multiscale modelling, simulation and computing: from the desktop to the exascale’. The Royal Society Publishing 2019-04-08 2019-02-18 /pmc/articles/PMC6388009/ /pubmed/30967034 http://dx.doi.org/10.1098/rsta.2018.0150 Text en © 2019 The Authors. http://creativecommons.org/licenses/by/4.0/ Published by the Royal Society under the terms of the Creative Commons Attribution License http://creativecommons.org/licenses/by/4.0/, which permits unrestricted use, provided the original author and source are credited. |
spellingShingle | Articles Vassaux, M. Richardson, R. A. Coveney, P. V. The heterogeneous multiscale method applied to inelastic polymer mechanics |
title | The heterogeneous multiscale method applied to inelastic polymer mechanics |
title_full | The heterogeneous multiscale method applied to inelastic polymer mechanics |
title_fullStr | The heterogeneous multiscale method applied to inelastic polymer mechanics |
title_full_unstemmed | The heterogeneous multiscale method applied to inelastic polymer mechanics |
title_short | The heterogeneous multiscale method applied to inelastic polymer mechanics |
title_sort | heterogeneous multiscale method applied to inelastic polymer mechanics |
topic | Articles |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6388009/ https://www.ncbi.nlm.nih.gov/pubmed/30967034 http://dx.doi.org/10.1098/rsta.2018.0150 |
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