Journal
COMPOSITES SCIENCE AND TECHNOLOGY
Volume 67, Issue 3-4, Pages 348-356Publisher
ELSEVIER SCI LTD
DOI: 10.1016/j.compscitech.2006.09.015
Keywords
particle-reinforced composites; nanostructures; polymers; molecular dynamics simulation; elastic properties
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The influence of filler size on elastic properties of nanoparticle reinforced polymer composites is investigated using molecular dynamics (MD) simulations. Molecular models for a system of nanocomposites are developed by embedding a fullerene bucky-ball of various sizes into an amorphous polyethylene matrix. In all cases, bucky-balls are modeled as non-deformable solid inclusions and infused in the matrix with a fixed volume fraction. The interaction between polymer and the nanoparticle is prescribed by the Lennard-Jones nonbonded potential. The mechanical properties for neat polymer and nanocomposites are evaluated by simulating a series of unidirectional and hydrostatic tests, both in tension and compression. Simulation results show that the elastic properties of nanocomposites are significantly enhanced with the reduction of bucky-ball size. An examination at the atomic level reveals that densification of polymer matrix near the nanoparticle as well as the filler-matrix interaction energy play the major role in completing the size effect. (c) 2006 Published by Elsevier Ltd.
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