Beyond Petascale: HPC and Polymeric Materials Design*

Designing advanced polymeric materials for novel applications is challenging due to the experimental complexity associated with each and every polymer. Achieving success in polymeric materials design consequently relies on trial-and-error experimental techniques that often fail to achieve the predetermined goal. Computational modeling along different experimental techniques, therefore, has become the forefront of research in materials design. Recent developments in HPC, particularly from Petascale to Exascale supercomputing, are quickly shaping the precise design principles of polymeric materials. In this talk, I will highlight the importance of beyond-petascale computing in advanced manufacturing, polyelectrolyte complexation and phase change materials using molecular dynamics simulations that can help achieve future materials design goal.