Multiscale modeling of polymers – the pseudo amorphous cell

Article


Tan, V. B. C., Zeng, X. S., Deng, M., Lim, K. M. and Tay, T. E.. 2008. "Multiscale modeling of polymers – the pseudo amorphous cell." Computer Methods in Applied Mechanics and Engineering. 197 (6-8), pp. 536-554. https://doi.org/10.1016/j.cma.2007.08.006
Article Title

Multiscale modeling of polymers – the pseudo amorphous cell

ERA Journal ID4173
Article CategoryArticle
AuthorsTan, V. B. C. (Author), Zeng, X. S. (Author), Deng, M. (Author), Lim, K. M. (Author) and Tay, T. E. (Author)
Journal TitleComputer Methods in Applied Mechanics and Engineering
Journal Citation197 (6-8), pp. 536-554
Number of Pages19
Year2008
Place of PublicationNetherlands
ISSN0045-7825
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.

Keywordsmultiscale simulation; polymer; amorphous cell; molecular mechanics
ANZSRC Field of Research 2020401609. Polymers and plastics
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Byline AffiliationsNational University of Singapore
Institution of OriginUniversity of Southern Queensland
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