Abstract
Nanometer-curved surfaces are abundant in biological systems as well as in nano-sized technologies. Properly functionalized polymer-grafted nanoparticles (PGNs) adhere to surfaces with different geometries and curvatures. This work explores some of the energetic and mechanical characteristics of the adhesion of PGNs to surfaces with positive, negative and zero curvatures using Coarse-Grained Molecular Dynamics (CGMD) simulations. Our calculated free energies of binding of the PGN to the curved and flat surfaces as a function of separation distance show that curvature of the surface critically impacts the adhesion strength. We find that the flat surface is the most adhesive, and the concave surface is the least adhesive surface. This somewhat counterintuitive finding suggests that while a bare nanoparticle is more likely to adhere to a positively curved surface than a flat surface, grafting polymer chains to the nanoparticle surface inverts this behavior. Moreover, we studied the rheological behavior of PGN upon separation from the flat and curved surfaces under external pulling force. The results presented herein can be exploited in drug delivery and self-assembly applications.
Highlights
Polymer nanocomposites are an important class of material with numerous applications [1,2,3]
Among different combination of polymers and nanoparticles in polymer nanocomposites, the polymer-grafted nanoparticles (PGNs) motif can be exploited in a wide variety of applications such as Janus particles, drug delivery systems and self-assembled structures [4,5,6,7]
Of particular relevance to this research area is controlling the adhesion of nanoparticles to different surfaces, which is a challenge in numerous applications [13,14]
Summary
Polymer nanocomposites are an important class of material with numerous applications [1,2,3]. Among different combination of polymers and nanoparticles in polymer nanocomposites, the polymer-grafted nanoparticles (PGNs) motif can be exploited in a wide variety of applications such as Janus particles, drug delivery systems and self-assembled structures [4,5,6,7]. This motif usually consists of a nanoparticle, as a spherical hard core, coated with polymer chains that are tethered at one end. Only limited studies have been conducted to date on the adhesion of PGNs as a function of surface curvature [17,18,19]
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