Rational Co-Design of Polymer Dielectrics for Energy Storage

Although traditional materials discovery has historically benefited from intuition‐driven experimental approaches and serendipity, computational strategies have risen in prominence and proven to be a powerful complement to experiments in the modern materials research environment. It is illustrated h...

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Bibliographic Details
Published in:Advanced materials (Weinheim) 2016-08, Vol.28 (30), p.6277-6291
Main Authors: Mannodi-Kanakkithodi, Arun, Treich, Gregory M., Huan, Tran Doan, Ma, Rui, Tefferi, Mattewos, Cao, Yang, Sotzing, Gregory A., Ramprasad, Rampi
Format: Article
Language:English
Subjects:
Co-design
Complement
Computation
DFT calculations
Dielectrics
Energy storage
Harnesses
Materials science
organometallic polymers
polymer dielectrics
Polypropylenes
rational co-design
targeted experimental synthesis
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Summary:Although traditional materials discovery has historically benefited from intuition‐driven experimental approaches and serendipity, computational strategies have risen in prominence and proven to be a powerful complement to experiments in the modern materials research environment. It is illustrated here how one may harness a rational co‐design approach—involving synergies between high‐throughput computational screening and experimental synthesis and testing—with the example of polymer dielectrics design for electrostatic energy storage applications. Recent co‐design efforts that can potentially enable going beyond present‐day “standard” polymer dielectrics (such as biaxially oriented polypropylene) are highlighted. These efforts have led to the identification of several new organic polymer dielectrics within known generic polymer subclasses (e.g., polyurea, polythiourea, polyimide), and the recognition of the untapped potential inherent in entirely new and unanticipated chemical subspaces offered by organometallic polymers. The challenges that remain and the need for additional methodological developments necessary to further strengthen the co‐design concept are then presented. A rational co‐design approach in materials science involves synergistic use of computations and experiments aimed at faster and more efficient design. Recent progress in using such an approach toward the design of advanced polymer dielectrics for energy‐storage applications is reviewed. A number of new, promising dielectric materials in known and novel polymer classes that have been discovered are discussed in detail.
ISSN:0935-9648
1521-4095
DOI:10.1002/adma.201600377