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Full Paper
Molecular Dynamics Simulation of the Fracture in Polymer-Exfoliated Layered Silicate Nanocomposites
Article first published online: 5 APR 2006
DOI: 10.1002/mats.200500041
Copyright © 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Additional Information
How to Cite
Song, M. and Chen, L. (2006), Molecular Dynamics Simulation of the Fracture in Polymer-Exfoliated Layered Silicate Nanocomposites. Macromol. Theory Simul., 15: 238–245. doi: 10.1002/mats.200500041
Publication History
- Issue published online: 5 APR 2006
- Article first published online: 5 APR 2006
- Manuscript Accepted: 14 DEC 2005
- Manuscript Revised: 2 DEC 2005
- Manuscript Received: 13 JUN 2005
- Abstract
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Keywords:
- clay;
- fracture;
- molecular dynamics;
- nanocomposites;
- simulations
Abstract
Summary: The MD technique was used to investigate the fracture behavior in fully exfoliated layered silicate (nanoplatelet)-polymer nanocomposites. MD results reveal that the addition of the nanoplatelets can improve the fracture strength of polymers. The interactions between the surface of the nanoplatelets and the segments of the polymer, and the relaxation time of polymer chains have significant influences on the fracture strength of the polymer. For polymers with Tg below room temperature, such as polyurethane, or close to room temperature, such as nylon, the nanoplatelets are always working for the enhancement of the mechanical properties. However, for polymers with Tg above room temperature, such as epoxy and polystyrene, the addition of the nanoplatelets is not working well for toughening these polymers. If the nanoplatelets are to enhance the mechanical properties of these polymers, it is necessary to build up a stress relaxation interface between the polymer and the nanoplatelet in order to reduce the effect of the difference between the relaxation time of nanofillers and that of polymers.