Percolating Behavior of Nanoparticles in Block Copolymer Host: Hybrid Particle-Field Simulations

Abstract

The hybrid particle–field method is extended to investigate self-assembly and percolating behavior of nanocomposites containing block copolymers and nanoparticles. The self-assembled nanostructures serve as templates to guide organization and distribution of nanoparticles. The percolation threshold of nanoparticles in the host of block copolymers is discussed in terms of composition of block copolymers, radius, and aspect ratio of nanoparticles. The simulated results demonstrate that the block copolymers have a synergistic or antagonistic effect on emergence of percolating network of nanoparticles, depending on the copolymer composition. There exists an optimal value of copolymer composition for lowering the percolation threshold of nanoparticles. In addition, regulating the geometrical shape of nanoparticles further lowers the percolation threshold of nanoparticles dispersed in the block copolymers. These simulated results provide useful guidelines for designing high-performance composite materials with light weight.