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Molecular dynamics study of polyester surfaces and fullerene particles in aqueous environment

Yiapanis, G., Henry, D.J.ORCID: 0000-0002-9629-4423, Evans, E. and Yarovsky, I. (2008) Molecular dynamics study of polyester surfaces and fullerene particles in aqueous environment. Journal of Physical Chemistry C, 112 (46). pp. 18141-18149.

Link to Published Version: http://dx.doi.org/10.1021/jp804840f
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Abstract

We present a molecular dynamics study of the interaction of fullerene (C60) with polyester surfaces in water. Three different polyester surfaces are studied, including untreated polyester (Polyester), fluorine-modified polyester (Polyester75F), and hydroxyl-modified polyester (Polyester75OH). Results indicate that in the absence of any surface modification, the fullerene particle is drawn down onto the polyester, even for a significant initial depth of water separating the particle and the surface. However, the addition of hydroxyl or fluorine groups on the surface of the polymer leads to a stronger interaction between water and surface atoms and, when combined with structural features such as rigidity and surface roughness, can reduce adhesion of the C60 particle in water.

Item Type: Journal Article
Publisher: American Chemical Society
Copyright: © 2008 American Chemical Society
URI: http://researchrepository.murdoch.edu.au/id/eprint/4989
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