Phwey S. Gil

Introduction There is a need to develop new polymeric materials that reduce the burden on the environment and help advance efforts toward a sustainable future. (1) Materials informatics strategies can accelerate the design and testing of new polymers. A key consideration for scale-up of such materials into existing equipment and operations is that of processability. In particular, the viscoelastic properties of the melt must be compatible with manufacturing requirements.

Abstract The chemical design of polymers with target structural and/or functional properties represents a grand challenge in materials science. While data-driven design approaches are promising, success with polymers has been limited, largely due to limitations in data availability. Here, we demonstrate the targeted sequence design of single-chain structure in polymers by combining coarse-grained modeling, machine learning, and model optimization.