MATERIALS SCIENCE AND CHEMISTRY

Polymers are a broad class of materials: From nylon and rubber to materials for advanced material design, polymers are long chains of repeating units. Diblock copolymers consist of two halves that repel each other and self-assemble into different phases, creating shapes such as cylinders at the molecular scale. These cylinders arrange as parallel within an individual grain but, on large scales, there are multiple grains that differ in the orientation of their cylinders.

Recently, researchers at the University of Göttingen used the high-performance computing (HPC) power of the JUWELS supercomputer at the Jülich Supercomputing Centre to better understand how cylinder-forming copolymers order on large scales by the growth of one grain at the expense of a neighboring one.

Specifically, the team focused on better understanding of the molecular process during the motion of the boundary between two grains, simulating the behavior on three different levels to capture polymer behavior and collective motion: from particle-based description, via a continuum model, up to a kinetic Monte-Carlo scheme.

Using JUWELS Booster, the team was able to simulate this process in unprecedented detail, opening the door for improvements to producing these materials. The team published its research in ACS Polymers AU.

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