Approaching a Golden Age of Materials Design: MSE Professor Publishes “Rational Design of All Organic Polymer Dielectrics” in ‘Nature Communications’

By Giorgina Paiella

Professor Dr. Rampi Ramprasad (MSE/IMS) and colleagues Dr. Greg Sotzing (CHEM/IMS) and Dr. Steve Boggs (IMS), along with their research group members and collaborators, have published an article titled “Rational Design of All Organic Polymer Dielectrics” in Nature Communications, a prestigious and multidisciplinary natural sciences journal.

A schematic illustration of the group’s rational polymer dielectric design strategy.

A schematic illustration of the group’s rational polymer dielectric design strategy. The strategy involves five consecutive steps:
 (1) Combinatorial chemical space exploration, using 1D polymer chains containing four independent blocks with periodic boundary conditions along the chain axis, (2) Promising repeat unit identification, by screening based on band gap and dielectric constant, (3) 3D structure/morphology predictions of polymers composed of the downselected repeat units, (4) Property predictions of the 3D systems. Finally, (5) synthesis, testing and validation.

In the paper, the group details their development of a five-step rational design strategy aimed at the production of promising polymer dielectrics for electrostatic (capacitive) energy storage applications. The computationally driven approach combines quantum mechanical calculations, force-field simulations, and property and structure prediction schemes to explore the chemical and configurational spaces of polymers with the goal of identifying potentially useful dielectrics. The approach is validated by synergistic research in synthetic and electrical characterization.

This research closely aligns with the White House’s multi-agency Materials Genome Initiative (MGI). Edisonian approaches to the design and development of novel materials is a long and costly endeavor, requiring large investments, a painstaking trial and error testing process, and lengthy—yet often unsuccessful—investigations. This process is gradually being replaced by rational strategies that combine predictions from advanced computational screening with targeted experimental synthesis and validation. While materials development using such approaches still poses significant unresolved challenges, groundbreaking innovations in computational chemical physics, data-mining, and computer-processing power, coupled with close collaboration between modeling and synthetic efforts, now make it possible for materials scientists to accelerate the design of new materials. The discoveries fostered by such rational approaches could lead to countless applications and breakthroughs, from lighter and stronger car frames to revolutionary clean-energy technologies. These new potential applications of enhanced materials discovery have led Materials Project co-founders Dr. Gerbrand Ceder and Dr. Kristen Persson to assert in a recent Scientific American article that we are entering “a golden age of materials design.” Professor Ramprasad adds that an initial investment in rational, computation-driven approaches can lead to substantial future cost, effort, and efficiency benefits.

The complexity of the polymer morphology (left) and local regions of crystallinity (right).

The complexity of the polymer morphology (left) and local regions of crystallinity (right). Both the overall morphology and the most likely crystal structures were identified in the published work for the screened polymers.

Professor Ramprasad and his group intend for their initial design strategy to be extended to include other critical dielectric properties in the screening process, including degradation, loss, and breakdown. They also hope that emerging advances in data-driven and quantum mechanical methodologies will allow them to overcome current limitations on rapid, high fidelity property predictions and extended time and length-scale simulations. While the approach is currently aimed at high-energy capacitor dielectrics, Professor Ramprasad and his colleagues are currently working on applying these principles to other materials classes and application domains. These critical steps and further explorations will likely influence future material discoveries.

 

Categories: faculty, news, publications, research

Published: October 10, 2014

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