Review of Hierarchical Multiscale Modeling to Describe the Mechanical Behavior of Amorphous Polymers

[+] Author and Article Information
J. L. Bouvard

Center for Advanced Vehicular Systems, Mississippi State University, 200 Research Boulevard, Starkville, MS 39759jeanluc@cavs.msstate.edu

D. K. Ward, D. Hossain, E. B. Marin, M. F. Horstemeyer

Center for Advanced Vehicular Systems, Mississippi State University, 200 Research Boulevard, Starkville, MS 39759

S. Nouranian

Dave C. Swalm School of Chemical Engineering, Mississippi State University, Mississippi, 39762

J. Eng. Mater. Technol 131(4), 041206 (Sep 01, 2009) (15 pages) doi:10.1115/1.3183779 History: Received February 16, 2009; Revised June 18, 2009; Published September 01, 2009

Modern computational methods have proved invaluable for the design and analysis of structural components using lightweight materials. The challenge of optimizing lightweight materials in the design of industrial components relates to incorporating structure-property relationships within the computational strategy to incur robust designs. One effective methodology of incorporating structure-property relationships within a simulation-based design framework is to employ a hierarchical multiscale modeling strategy. This paper reviews techniques of multiscale modeling to predict the mechanical behavior of amorphous polymers. Hierarchical multiscale methods bridge nanoscale mechanisms to the macroscale/continuum by introducing a set of structure-property relationships. This review discusses the current state of the art and challenges for three distinct scales: quantum, atomistic/coarse graining, and continuum mechanics. For each scale, we review the modeling techniques and tools, as well as discuss important recent contributions. To help focus the review, we have mainly considered research devoted to amorphous polymers.

Copyright © 2009 by American Society of Mechanical Engineers
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Grahic Jump Location
Figure 1

Schematic of a general hierarchical modeling approach for polymers

Grahic Jump Location
Figure 2

Mapping of a polycarbonate chain onto a two bead-spring coarse-grain model

Grahic Jump Location
Figure 3

Mechanical response of PC under compression: (a) for different strain rates at room temperature (RT) and (b) for different temperatures at an applied strain rate of 0.01/s.




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