Nonlinear multiscale modeling of polymer materials

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, constitutiv...

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Bibliographic Details
Published in:International journal of solids and structures 2007-02, Vol.44 (3), p.1161-1179
Main Authors: Valavala, P.K., Clancy, T.C., Odegard, G.M., Gates, T.S.
Format: Article
Language:English
Subjects:
Computational chemistry
Molecular dynamics
Multiscale modeling
Nanotechnology
Polymers
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Summary: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.
ISSN:0020-7683
1879-2146
DOI:10.1016/j.ijsolstr.2006.06.011