Multiscale modeling of polymers – the pseudo amorphous cell

Tan, V. B. C. and Zeng, X. S. and Deng, M. and 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. ISSN 0045-7825

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.


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Item Type: Article (Commonwealth Reporting Category C)
Refereed: Yes
Item Status: Live Archive
Additional Information: Permanent restricted access to Published version due to publisher copyright policy. However, article can be freely accessed through the publisher's website at: http://www.sciencedirect.com/science/article/pii/S0045782507003350
Faculty / Department / School: No Faculty
Date Deposited: 26 Jun 2017 01:27
Last Modified: 09 Nov 2017 03:44
Uncontrolled Keywords: multiscale simulation; polymer; amorphous cell; molecular mechanics
Fields of Research : 09 Engineering > 0912 Materials Engineering > 091209 Polymers and Plastics
Socio-Economic Objective: E Expanding Knowledge > 97 Expanding Knowledge > 970109 Expanding Knowledge in Engineering
Identification Number or DOI: 10.1016/j.cma.2007.08.006
URI: http://eprints.usq.edu.au/id/eprint/32603

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