HPC in Polymeric Materials: Unraveling the Morphologies of Miktoarm Star Terpolymers

Recent developments in high performance computing are quickly shaping the precise understanding of polymer self-assembly at the molecular level. In this talk I will present coarse-grained molecular dynamics simulations of a set of miktoarm star polymer using LAMMPS MD package. The use of HPC and LAMMPS helped us simulate systems comparable to experiments. Our simulations were able to reproduce results obtained from experiments using transmission electron microscopy (TEM) and small-angle neutron (SANS) and X-ray (SAXS) scattering. While coarse-grained simulations often provide approximate results, we were able to reproduce SANS and SAXS data by simulating large systems and systematically developing calculation strategies for scattering experiments.