Computer simulations of block copolymer composite materials

Centre for Computational Physics

Javier Díaz, Marco Pinna, Ignacio Pagonabarraga, Andrei Zvelindovsky, “Computer simulations of block copolymer composite materials”, Polymer Preprints, Japan 70, No. 2 (2021) 1I19IL.

Block copolymer (BCP) melts are excellent candidates to control the position and alignment of anisotropic nanoparticles (NPs), due to their ability to self-assemble into ordered periodic structures in the nanoscale. This is the result of the heterogenous composition of the BCP chain, where blocks of monomers of type A and B are joint covalently. BCP templates have been used to control the orientation of elongated nanorods and nanoplates. Nonetheless, the presence of NPs has been shown to modify the BCP properties, particularly at moderate concentrations. For this reason, computer simulations can permit to study the rich phase behavior of anisotropic NPs within BCP melts. This work aims to study the interplay of the BCP mesoscopic structure and the shape anisotropy of the NP.

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