Hybrid computer simulations of block copolymer/nanoparticle systems

Polymer nanocomposites have been shown to display improved properties over their purely polymeric counterparts. Furthermore, block copolymers (BCP) are perfect candidates to control the localisation of nanoparticles. Nonetheless, the presence of nanoparticles can distort the BCP properties such as morphology and thus colloids act as more than just passive fillers.
A systematic study of the co-assembly of block copolymers and nanoparticles is presented. Using a hybrid Cell Dynamic/Brownian Dynamic Simulation method we study the mesoscopic properties of the system. The phase behavior of the block copolymer after the inclusion of nanoparticles is studied, finding phase transitions along with the appearance of new phases due to the effect of colloids in the system [1]. Similarly, the nanoparticles are found to segregate within the block copolymer depending on chemistry, size and anisotropy. The conditions for the formation of aggregates is studied, both in the case of isotropic particles as in the case of anisotropic colloids (Janus, rods, squares, among others).
[1] Diaz et al , 2018 Adv. Theor. Simul.