Control of aggregation of nanoparticles by double-hydrophilic block copolymers: A dissipative particle dynamics study

Double-hydrophilic block copolymer (DHBC)-directed mineralization is investigated by dissipative particle dynamics (DPD) simulation. By mineralization, we refer to the formation of inorganic crystals from the solution. In the current study, the DHBCs are modeled as chains of A and B blocks with repulsion between unlike blocks, while the mineralization is approximated by aggregation of hydrophobic nanoparticles from the solution. Depending on the relative concentrations of nanoparticles and DHBC, dispersed spherical aggregates, hexagonally packed cylinders, and ordered lamellae structures are obtained. The structures formed are seen to be controlled by competing forces between aggregation of nanoparticles, the interaction of DHBC with nanoparticles, and the self-assembly of DHBC in the solution. The time evolutions of hexagonally packed cylinders and ordered lamellae are studied. For the development of cylinders, nanoparticles first aggregate into orientationally disordered small cylinders, then these cylinders slowly grow into hexagonally packed long cylinders. For the development of ordered lamellae, nanoparticles first form a disordered structure, then grow into disordered lamellae, and at last evolve into ordered lamellae. The simulation demonstrates that addition of DHBC can effectively control the aggregation of inorganic particles and lead to formation of a variety of nanostructures. © 2007 American Chemical Society