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

Yiapanis, G, Henry, D, Evans, E and Yarovsky, I 2008, 'Molecular dynamics study of polyester surfaces and fullerene particles in aqueous environment', Journal of Physical Chemistry C, vol. 112, no. 46, pp. 18141-18149.


Document type: Journal Article
Collection: Journal Articles

Title Molecular dynamics study of polyester surfaces and fullerene particles in aqueous environment
Author(s) Yiapanis, G
Henry, D
Evans, E
Yarovsky, I
Year 2008
Journal name Journal of Physical Chemistry C
Volume number 112
Issue number 46
Start page 18141
End page 18149
Total pages 9
Publisher American Chemical Society
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.
Subject Physical Chemistry not elsewhere classified
Keyword(s) Molecular dynamics
polyester surfaces
fullerene
adhesion
DOI - identifier 10.1021/jp804840f
ISSN 1932-7447
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