Modeling the Dynamic Behavior of Mixtures of Diblock Copolymers and Dipolar Nanoparticles
We model the dynamic behavior of AB diblock copolymers that are filled with nanoparticles, which possess a permanent dipole moment and exhibit a preferential wetting interaction with the B blocks of the copolymers. To capture the behavior of this system, we use a hybrid computational approach that combines a cell dynamical system (CDS) model for the diblock copolymers with a Langevin dynamics simulation for the nanoparticles. Even in the absence of an applied external field, we find that the microphase separation of the diblocks affects interactions between the dipolar particles and, in turn, the alignment of these particles affects the self-assembly of the copolymers. These findings reveal novel cooperative interactions that occur when two different self-organizing processes occur simultaneously in one material. In the presence of an applied field, the organization of the particles can be harnessed to improve the spatial regularity of the microphase separated chains. Finally, we show that the addition of both A-like and B-like dipolar particles to the diblocks can lead to further improvements in the regularity of the copolymer structure. The findings provide guidelines for fabricating spatially periodic, multi-layered nanocomposite materials.
Keywords: CELL DYNAMICS SYSTEM; DIBLOCK COPOLYMERS; DIPOLAR NANOPARTICLES; LANGEVIN DYNAMICS; NANOCOMPOSITE
Document Type: Research Article
Publication date: 01 March 2005
- Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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