Date of Completion

8-23-2017

Embargo Period

8-22-2021

Keywords

Materials Genome, Dielectric Materials, Polymers, Capacitor

Major Advisor

Gregory A. Sotzing

Associate Advisor

Yang Cao

Associate Advisor

Ramamurthy Ramprasad

Associate Advisor

Douglas H. Adamson

Field of Study

Polymer Science

Degree

Doctor of Philosophy

Open Access

Open Access

Abstract

The rapid implementation and improvement of renewable energy technologies require advanced dielectric materials to enable capacitive energy storage under high fields. Since capacitors are among the most pervasive electronic device in many of these systems, my search for improved dielectrics focused on the application of film capacitors. To overcome these current problems, new polymers need to be developed that can serve as the dielectric material in electronic devices. Such a comprehensive search requires careful prior planning to ensure that effort is not needlessly wasted and thus a rational co-design approach was developed. Through this approach, high-throughput computational predictions are used to guide experimental synthesis so that the most likely candidates can be made and characterized first. Through a feedback loop, these real-world results are returned to the computationalists to improve their search to yield better informed suggestions. The result of this approach is the selection of several polymers as candidates for dielectric materials. Those polymer candidates were then studied in-depth to understand how various polarization mechanisms would influence their dielectric response. Computational methods such as molecular dynamics, density functional theory, and machine learning were used to gather deeper insight and help understand experimental results. Ultimately, by exploiting these polarization mechanisms, polymers with high dielectric constants, breakdown strengths, and energy densities could be produced.

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