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

G. Yiapanis; D.J. Henry; E. Evans; I. Yarovsky

doi:10.1021/jp804840f

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

Journal article

Peer reviewed

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

G. Yiapanis, D.J. Henry, E. Evans and I. Yarovsky

Journal of Physical Chemistry C, Vol.112(46), pp.18141-18149

2008

DOI: https://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.

Details

Title: Molecular dynamics study of polyester surfaces and fullerene particles in aqueous environment
Authors/Creators: G. Yiapanis (Author/Creator) - RMIT University
D.J. Henry (Author/Creator) - RMIT University
E. Evans (Author/Creator) - RMIT University
I. Yarovsky (Author/Creator) - RMIT University
Publication Details: Journal of Physical Chemistry C, Vol.112(46), pp.18141-18149
Publisher: American Chemical Society
Identifiers: 991005542242807891
Copyright: © 2008 American Chemical Society
Murdoch Affiliation: Murdoch University
Language: English
Resource Type: Journal article

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Citation topics: 2 Chemistry; 2.53 Polymers & Macromolecules; 2.53.459 Polymer Surface Modification
Web Of Science research areas: Chemistry, Physical; Materials Science, Multidisciplinary; Nanoscience & Nanotechnology
ESI research areas: Chemistry