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

Author

Listed:
  • Rishi Gurnani

    (Georgia Institute of Technology
    Institute of Materials Science, University of Connecticut)

  • Stuti Shukla

    (University of Connecticut)

  • Deepak Kamal

    (Georgia Institute of Technology)

  • Chao Wu

    (University of Connecticut
    Tsinghua University)

  • Jing Hao

    (University of Connecticut)

  • Christopher Kuenneth

    (Georgia Institute of Technology
    University of Bayreuth)

  • Pritish Aklujkar

    (University of Connecticut)

  • Ashish Khomane

    (University of Connecticut)

  • Robert Daniels

    (University of Connecticut)

  • Ajinkya A. Deshmukh

    (Institute of Materials Science, University of Connecticut)

  • Yang Cao

    (University of Connecticut)

  • Gregory Sotzing

    (University of Connecticut
    University of Connecticut)

  • Rampi Ramprasad

    (Georgia Institute of Technology)

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.

Suggested Citation

  • Rishi Gurnani & Stuti Shukla & Deepak Kamal & Chao Wu & Jing Hao & Christopher Kuenneth & Pritish Aklujkar & Ashish Khomane & Robert Daniels & Ajinkya A. Deshmukh & Yang Cao & Gregory Sotzing & Rampi , 2024. "AI-assisted discovery of high-temperature dielectrics for energy storage," Nature Communications, Nature, vol. 15(1), pages 1-10, December.
  • Handle: RePEc:nat:natcom:v:15:y:2024:i:1:d:10.1038_s41467-024-50413-x
    DOI: 10.1038/s41467-024-50413-x
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    References listed on IDEAS

    as
    1. Vinit Sharma & Chenchen Wang & Robert G. Lorenzini & Rui Ma & Qiang Zhu & Daniel W. Sinkovits & Ghanshyam Pilania & Artem R. Oganov & Sanat Kumar & Gregory A. Sotzing & Steven A. Boggs & Rampi Rampras, 2014. "Rational design of all organic polymer dielectrics," Nature Communications, Nature, vol. 5(1), pages 1-8, December.
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