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Sponsored by the Center for Science and Technology Development of the Ministry of Education
Supervised by Ministry of Education of the People's Republic of China
The aggregation behaviors and phase separation of binary nanoparticles in semiflexible polymer brushes are explored by using molecular dynamics simulations. The conformations of the binary nanoparticles/brushes mixtures are very sensitive to the size ratio of nanoparticles and the attractive interactions between nanoparticles and polymer brushes. The phase separation of the binary nanoparticles is observed at a relatively strong attractive interaction under the effect of inter-nanoparticle depletion attractions provided by polymer brushes. Furthermore, the crystallization of small nanoparticles occurs at a strong interaction and a hexagonal close-packed-like (hcp-like) ordered structure is formed. The present results may promise a new approach for controlling the self-assembling behavior of nanoparticles and constructing a better macroscopic performance of the material.