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P14 Magnetically functionalized polymers in- and out-of-equilibrium

Polymeric molecules containing along their backbone units that can form intra- or inter-molecular bonds form a very promising class of materials. Our proposal focuses on star-shaped polymers that carry at the end of each of their arms a nanoparticle endowed by a magnetic dipole moment, whose orientation fluctuates in space. The single-molecule properties depend on the degree of polymerization of each chain and on the strength of the magnetic dipoles. In this project, we plan to perform scale-overarching investigations of the single-molecule and of selected many-body properties of such magnetically functionalized telechelic star polymers (TSPs) in- and out-of equilibrium. At the atomistic level, the moments of computationally manageable clusters of magnetic materials will be calculated. At the next level of coarse-graining, self-association of individual TSPs will be analyzed using computational methods modeling each monomer as a bead, explicitly taking into account the size discrepancy with the end monomer and the magnetic moment of the latter. Self-association of TSPs will then be studied in equilibrium under the influence of static magnetic fields that orient all dipoles in the same direction, and to non-equilibrium ones, in which TSPs will be examined under shear- and pressure-flow by means of hybrid simulation techniques. The last goal will be a third-level coarse-grained model, where TSPs will be faithfully represented as “patchy soft spheres” allowing for reliable predictions of assembly properties and of phase diagrams in concentrated TSP-systems.

 

Likos, Christos N.

Principal Investigator, P14

University of Vienna

Compuational Physics

Kahl, Gerhard

National Research Partner, P14

Vienna University of Technology

Institute of Theoretical Physics

Blaak, Ronald

Participating Researcher, P15 

University of Vienna

Compuational Physics

Nikoubashman, Arash

Participating Researcher, P15

University of Vienna

Compuational Physics

Poier, Peter

Participating Researcher, P15

University of Vienna

Compuational Physics

 

 

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