Computer Simulation of Block Copolymer Nanocomposites

Block Copolymers are macromolecules composed of blocks of different repeated units. In the simplest case, diblock copolymers can self-assembly into ordered structures, and its morphology and overall properties can be modified by the presence of nanoparticles. The resulting nanocomposite can be highly ordered, and the its properties depend on both the pure polymeric matrix and the shape, chemistry and volume fraction of the colloids.
The effect of nanoparticles with a strong compatibility with one of the components of the block copolymer is studied, finding an induced phase transition [1]. On the other hand, incompatibility with both blocks leads to close-packed hexagonal assembly of colloids within the least unlike phase [1], which is in accordance with recent experimental results by Shenhar et al . In addition to this, a quantitative analysis of the morphology and self-assembly of BCP/nanoparticle systems is presented. Ellipsoidal particles are shown to reproduce the ordering of nanorods in a block copolymer, as was found experimentally.
[1] Díaz, Javier, et al. Macromolecular Theory and Simulations (2017).