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 |
