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Atomistically Informed Continuum Model of Polymer-Based Nanocomposites

Published online by Cambridge University Press:  11 February 2011

Catalin R. Picu ,
Alireza Sarvestani  and
Murat S. Ozmusul
Catalin R. Picu
Affiliation:
Department of Mechanical, Aerospace and Nuclear Engineering, Rensselaer Polytechnic Institute, Troy, NY 12180
Alireza Sarvestani
Affiliation:
Department of Mechanical, Aerospace and Nuclear Engineering, Rensselaer Polytechnic Institute, Troy, NY 12180
Murat S. Ozmusul
Affiliation:
Department of Mechanical, Aerospace and Nuclear Engineering, Rensselaer Polytechnic Institute, Troy, NY 12180
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Abstract

A model polymeric material filled with spherical nanoparticles is considered in this work. Monte Carlo simulations are performed to determine the polymer chain conformations in the vicinity of the curved interface with the filler. Several discrete models of increasing complexity are considered: the athermal system with excluded volume interactions only, the system in which entropic and energetic interactions take place while the filler is a purely repulsive sphere, and the system in which both filler-polymer and polymer-polymer energetic interactions are accounted for. The total density, chain end density, chain segment preferential orientation and chain size and shape variation with the distance from the filler wall are determined. The structure is graded, with the thickness of the transition region being dependent on the property and scale considered. Hence, the polymer in the vicinity of the filler is represented in the continuum sense by a material with graded properties whose elasticity is determined based on the local structure. Homogenization theory is the used to obtain the overall composite moduli. The filler size effect on the composite elasticity is evaluated.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 740: Symposium I – Nanomaterials for Structural Applications , 2002 , I8.1
Copyright
Copyright © Materials Research Society 2003

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References

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