Cell dynamic simulations of diblock copolymer/colloid systems

Diaz, Javier, Pinna, Marco, Zvelindovsky, Andrei V. , Asta, Adelchi and Pagonabarraga, Ignacio (2017) Cell dynamic simulations of diblock copolymer/colloid systems. Macromolecular Theory and Simulations, 26 (1). ISSN 1521-3919

Full content URL: https://doi.org/10.1002/mats.201600050

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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.

Keywords:AB diblock copolymers, Colloids, Numerical methods, Cell dynamics simulation, Computer simulation
Subjects:F Physical Sciences > F200 Materials Science
F Physical Sciences > F162 Polymer Chemistry
F Physical Sciences > F343 Computational Physics
Divisions:College of Science > School of Mathematics and Physics
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ID Code:24000
Deposited On:02 Sep 2016 11:24

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