Dr. Huan Tran

Institute of Materials Science

University of Connecticut

Rational co-design of advanced polymeric capacitor films

While traditional materials discovery has historically benefited from intuition-driven experimental approaches, computational strategies have become powerful and can be used to complement experiments in the modern materials research environment. I will introduce a rational co-design approach, which involves synergies between high-throughput computational screening and experimental synthesis and testing, aiming at designing polymer dielectrics for electrostatic energy storage applications. These efforts have led to the identification of several new organic polymer dielectrics within known generic polymer subclasses (e.g., polyurea, polythiourea, and polyimide), and the recognition of the untapped chemical subspaces of organometallic polymers. The challenges that remain and the need for additional methodological developments necessary to further strengthen the co-design concept are then briefly discussed.