Speaker: Dr. Petra Bacova
Affiliation: Institute of Applied and Computational Mathematics
Title: Computational Modeling of Nanostructured Materials with Applications in Energy
Place: A. Payatakes Seminar Room
Time: 16:00 (coffee & cookies at 15:45)
Abstract: We design nanostructured single-molecule nanoparticles by means of atomistic molecular dynamics simulations. The nanoparticles consist of star-shaped polymers with two types of chemically incompatible arms attached to the star core. This unique structural feature allows us to combine two materials with distinct properties in one single molecule. The immiscibility between the two components gives rise to a nanosegregation into domains and a formation of different intramolecular patterns. We explore wide range of star compositions and the behavior of the particles in two types of media in order to study the relation between the internal structure and final properties of the material. These polymer nanoparticles may serve as the building blocks for hierarchical bottom-up fabrication of targeted nanostructured materials for the realization of new emerging applications, as for example energy storage.