Multiscale modeling of polymers – the pseudo amorphous cell
Article
Article Title | Multiscale modeling of polymers – the pseudo amorphous cell |
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ERA Journal ID | 4173 |
Article Category | Article |
Authors | Tan, V. B. C. (Author), Zeng, X. S. (Author), Deng, M. (Author), Lim, K. M. (Author) and Tay, T. E. (Author) |
Journal Title | Computer Methods in Applied Mechanics and Engineering |
Journal Citation | 197 (6-8), pp. 536-554 |
Number of Pages | 19 |
Year | 2008 |
Place of Publication | Netherlands |
ISSN | 0045-7825 |
Digital Object Identifier (DOI) | https://doi.org/10.1016/j.cma.2007.08.006 |
Abstract | We present an approach to multiscale modeling of polymers whereby atomistic scale domains coexist with continuum-like domains. The atomistic domains faithfully predict severe deformation of polymer chains while the continuum domains allow the computation to scale up the size of the model without incurring excessive computational costs associated with fully atomistic models and without the introduction of spurious forces across the boundary of atomistic and continuum-like domains. The polymer domain is firstly constructed as a tessellation of Amorphous Cells (AC). For regions of small deformation, the number of degrees of freedom is then reduced by computing the displacements of only the vertices of the ACs instead of the atoms within. This is achieved by determining, a priori, the atomistic displacements within such Pseudo Amorphous Cells associated with orthogonal deformation modes of the cell. Simulations of nanoindentation of a polymer substrate using full molecular mechanics computation and our multiscale approach give almost identical prediction of indentation force and the strain contours of the polymer. We further demonstrate the capability of performing adaptive simulations during which domains that were discretized into cells revert to full atomistic domains when their strain attain a predetermined threshold. |
Keywords | multiscale simulation; polymer; amorphous cell; molecular mechanics |
ANZSRC Field of Research 2020 | 401609. Polymers and plastics |
Public Notes | Files associated with this item cannot be displayed due to copyright restrictions. |
Byline Affiliations | National University of Singapore |
Institution of Origin | University of Southern Queensland |
https://research.usq.edu.au/item/q44q6/multiscale-modeling-of-polymers-the-pseudo-amorphous-cell
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