Modeling of block copolymer/colloid hybrid composite materials

Pinna, Marco, Pagonabarraga, Ignacio and Zvelindovsky, Andrei (2011) Modeling of block copolymer/colloid hybrid composite materials. Macromolecular Theory and Simulations, 20 (8). pp. 769-779. ISSN 1022-1344

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The interaction between a diblock copolymer and nanoscopic particles can lead to highly organized hybrid materials. The morphology of such hybrid materials depends on the polymer compositions as well on the shapes, sizes, and surface treatment of the particles. A hybrid mesoscopic approach to study the dynamics of nanocomposites composed from a block copolymer melt and a suspension of colloids is proposed. A collective description of the polymer dynamics is combined with the individual resolution of the colloids. The implementation of the method in two and three dimensions is described and the method is tested for different particle sizes, diblock copolymer compositions and polymer/colloid interactions. A numerical scheme combining cell dynamics and Brownian dynamics is described to simulate a mixture of diblock copolymers and soft-core nanosized colloidal particles. The colloid influences the block copolymer morphology significantly. Adding a colloid changes the domain size of the system. Both colloid concentration and the colloid/polymer domain size ratio can lead to morphological changes. © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Keywords:Block copolymer melts, Brownian Dynamics, Cell dynamics, Colloid concentration, Colloidal particle, Diblock copolymer, Domain size, Hybrid composite materials, Mesoscopics, Morphological changes, Nano-sized, Numerical scheme, Polymer composition, Polymer dynamics, simulations, Three dimensions, Block copolymers, Brownian movement, Colloid chemistry, Colloids, Copolymerization, Dynamics, Morphology, Nanocomposites, Plastic products, Polymers, Surface treatment, Suspensions (fluids), Hybrid materials
Subjects:C Biological Sciences > C700 Molecular Biology, Biophysics and Biochemistry
Divisions:College of Science > School of Mathematics and Physics
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ID Code:14912
Deposited On:11 Sep 2014 09:53

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