Nonlinear Multiscale Modeling of Polymer Materials
Document Type
Article
Publication Date
2-2007
Department
Department of Mechanical Engineering-Engineering Mechanics
Abstract
In this study, a hyperelastic multiscale modeling technique is used to predict elastic properties of polycarbonate and polyimide polymer systems using a set of widely accepted atomistic force fields. The model incorporates molecular simulations and a nonlinear, continuum mechanics-based, constitutive formulation that incorporates the behavior of the polymer materials as predicted from molecular simulations. The predicted properties of the polymers using multiple force fields are compared to experimentally measured values. Both static and dynamic molecular simulations are performed using molecular mechanics energy minimizations and molecular dynamics simulation techniques, respectively. The results of this study indicate that static molecular simulation is a useful tool to predict the bulk-level nonlinear mechanical behavior of polymers for finite deformations. It is found that the AMBER force field yields the most accurate predicted mechanical and physical properties of the modeled polymer systems compared to the other force fields used in this study.
Publication Title
International Journal of Solids and Structures
Recommended Citation
Valavala, P.,
Clancy, T.,
Odegard, G.,
&
Gates, T.
(2007).
Nonlinear Multiscale Modeling of Polymer Materials.
International Journal of Solids and Structures,
44(3-4), 1161-1179.
http://doi.org/10.1016/j.ijsolstr.2006.06.011
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/6579
Publisher's Statement
© 2006 Elsevier Ltd. All rights reserved.