Cell Dynamic Simulations of Diblock Copolymer/Colloid Systems

Abstract

The presence of nanoparticles in a diblock copolymer leads to changes in the morphology and properties of the matrix and can produce highly organized hybrid materials. The resulting material properties depend not only on the polymer composition but also on the size, shape, and surface properties of the colloids. The dynamics of this kind of systems using a hybrid mesoscopic approach has been studied in this work. A continuum description for the polymer is used, while colloids are individually resolved. The method allows for a variable preference of the colloids, which can have different sizes, to the different components the block copolymer is made of. The impact that the nanoparticle preference for either, both, or none of the blocks has on the collective properties of nanoparticle–block copolymer composites can be analyzed. Several experimental results are reproduced covering colloid‐induced phase transition, particles' placement within the matrix, and the role of incompatibilities between colloids and monomers.

Phase Behavior of Block Copolymer Nanocomposite Systems

“…Here we expand our previous work in which NP‐induced morphological transitions in the BCP were reported . We aim to obtain a quantitative picture of the morphological behavior of BCP/NP systems using a hybrid in‐grid cell dynamic simulation method along with an out‐of‐grid Brownian dynamics for the BCP and for the NP, respectively.…”

Co-assembly of Janus nanoparticles in block copolymer systems

“…Therefore, this is a coarse-grained method that combines a continuous description of the block copolymer with a discrete consideration of each colloidal particle. The treatment of the BCP-colloidal coupling differs from previous works [31][32][33] while the two-face character of the JNP is introduced in a way that is different from previous approaches 34,35 , mainly because our coupling free energy will be shown to involve a volume (surface, in 2D) integral, as opposed to a surface ( line, in 2D) integral.…”

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

“…B dr dr G(r, r )ψ(r)ψ(r ) (7) with G(r, r ) satisfying ∇ 2 G(r, r ) = −δ(r − r ),i.e., the Green function for the Laplacian.…”

“…Hybrid block copolymer/nanoparticle systems have been shown to co-assemble forming interesting collective behaviour that is both dependent on the polymeric properties and the number, size and chemical coating of the colloids [4][5][6][7] . Many models have focused on the two-dimensional behaviour of such systems 8,9 , which is a physically reasonable approximation as many properties can be inferred from two (2D) to three dimensions (3D).…”