Large scale three dimensional simulations of hybrid block copolymer/nanoparticle systems

TL;DR

This paper presents large-scale 3D simulations exploring how nanoparticles influence the self-assembly and morphology of block copolymer systems, revealing complex structures and phase behaviors.

Contribution

It introduces comprehensive 3D simulation methods to study nanoparticle effects on block copolymer morphologies and phase separation.

Findings

Nanoparticles can induce complex morphologies in block copolymers.

Colloids form ordered hexagonal layers within the copolymer matrix.

High nanoparticle concentration can cause macrophase separation.

Abstract

Block copolymer melts self-assemble in the bulk into a variety of nanostructures, making them perfect candidates to template the position of nanoparticles. The morphological changes of block copolymers are studied in the presence of a considerable filling fraction of colloids. Furthermore, colloids can be found to assemble into ordered hexagonally close-packed structures in a defined number of layers when softly confined within the phase-separated block copolymer. A high concentration of interface-compatible nanoparticles leads to complex block copolymer morphologies depending on the polymeric composition. Macrophase separation between the colloids and the block copolymer can be induced if colloids are unsolvable within the matrix. This leads to the formation of ellipsoid-shaped polymer-rich domains elongated along the direction perpendicular to the interface between block copolymer domains.