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

Yiapanis, G., Henry, D.J., 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.

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.