(621c) Computational Modeling of Polymer Encapsulated Nanoparticles Using Self-Consistent Field Theory

There has been substantial interest in nanoparticles due to their unique properties and potential in numerous nanoscale applications. Multivalent nanoparticles are of particular interest due the ability to precisely control both the number and location of functional sites. One possible method to confer multivalency to polymer-encapsulated nanoparticles would be through phase separation, which occurs between immiscible polymers. To study this phenomena, a computational study using a self-consistent field theory (SCFT) framework was conducted, where the self-assembly behavior for two three-dimensional systems were explored: a thin AB diblock copolymer melt confined to the surface of the sphere and an AB binary brush grafted to a spherical nanoparticle.

Novel numerical methods for the three-dimensional are presented for the spherical system, where a comprehensive study using these two systems is also presented for the symmetric case corresponding to a global volume fraction of 0.5. The transition between lateral (polymers segregate parallel to the substrate) and perpendicular (polymers segregate perpendicular to the surface) segregation as a function of film thickness and wall surface affinity is also explored. Since these two systems differ in the way that the polymers are able to explore configurations and interact on the surface of the sphere, different self-assembly behavior is observed.