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We are involved in investigating the interaction of nanoscale carbon nanoparticles with organic coating surfaces using theoretical techniques. Our previous adhesion studies indicated that Van der Waals forces contribute significantly to the interfacial strength between polyester films and graphite, and amorphous carbon, while atomic scale surface roughness is found to contribute significantly to reduce adhesion between rigid surfaces. Relaxation of the interfaces sees a decrease in the roughness effects and migration of surface modifiers away from the interface.
This study extends our earlier investigations by examining the interaction of neutral and charged fullerenes with model silica and polyester surfaces. Classical Molecular Dynamics simulations at 298 K indicate that Van der Waals forces are sufficiently strong in most cases to cause physisorption of the neutral fullerene particle on to the surfaces. The separation distance and Work of Separation of C60 with both the silica and polyester surfaces depends greatly on the charge on the particle. Crosslinking and functionalization of the polyester can improve resistance to the neutral fullerene. However, for charged fullerenes, the same functionalization can actually reduce resistance to adhesion.
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