To: 21/04/2021 14:00
This talk concerns a computational study of polystyrene (PS) star-shaped polymers with a variety of functionalities (number of arms) through atomistic molecular dynamic simulations.
Our atomistic model captures chemical characteristics of polystyrene, allowing us to obtain quantitative information about the structural properties of the material that is not easily accessible by experiments or coarse-grained simulation models.
The analysis focuses on the intramolecular structure and the morphology of the material. The results are analyzed as a function of the star functionality. The obtained conformational characteristics are compared with well-known theoretical models. Additionally, we study quantitatively the internal impenetrable region of the stars via a novel geometric algorithm. The impenetrable region is also present in the systems such as soft colloids or hairy particles and is responsible for a complex dynamical behavior of the material. The aim of our study is to bridge the gap between the theoretical models and the experimentally observed phenomena of star-shaped polymers by providing an insight into the morphology of polystyrene stars at nanoscale.