AI-assisted discovery of high-temperature dielectrics for energy storage

Gurnani, Rishi; Shukla, Stuti; Kamal, Deepak; Wu, Chao; Hao, Jing; Kuenneth, Christopher; Aklujkar, Pritish; Khomane, Ashish; Daniels, Robert; Deshmukh, Ajinkya A.; Cao, Yang; Sotzing, Gregory; Ramprasad, Rampi

doi:10.1038/s41467-024-50413-x

Title: AI-assisted discovery of high-temperature dielectrics for energy storage

Journal Article · 19 July 2024 · Nature Communications

DOI: https://doi.org/10.1038/s41467-024-50413-x · OSTI ID:2434089

; Shukla, Stuti; Kamal, Deepak; Wu, Chao; Hao, Jing;

; Aklujkar, Pritish; Khomane, Ashish;

; Deshmukh, Ajinkya A.;

; Sotzing, Gregory;

Abstract Electrostatic capacitors play a crucial role as energy storage devices in modern electrical systems. Energy density, the figure of merit for electrostatic capacitors, is primarily determined by the choice of dielectric material. Most industry-grade polymer dielectrics are flexible polyolefins or rigid aromatics, possessing high energy density or high thermal stability, but not both. Here, we employ artificial intelligence (AI), established polymer chemistry, and molecular engineering to discover a suite of dielectrics in the polynorbornene and polyimide families. Many of the discovered dielectrics exhibit high thermal stability and high energy density over a broad temperature range. One such dielectric displays an energy density of 8.3 J cc ⁻¹ at 200 °C, a value 11 × that of any commercially available polymer dielectric at this temperature. We also evaluate pathways to further enhance the polynorbornene and polyimide families, enabling these capacitors to perform well in demanding applications (e.g., aerospace) while being environmentally sustainable. These findings expand the potential applications of electrostatic capacitors within the 85–200 °C temperature range, at which there is presently no good commercial solution. More broadly, this research demonstrates the impact of AI on chemical structure generation and property prediction, highlighting the potential for materials design advancement beyond electrostatic capacitors.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: SC0012577

OSTI ID:: 2434089

Journal Information:: Nature Communications, Journal Name: Nature Communications Journal Issue: 1 Vol. 15; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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