Frequency-dependent dielectric constant prediction of polymers using machine learning
Lihua Chen, Chiho Kim, Rohit Batra, Jordan P. Lightstone, Chao Wu, Zongze Li, Ajinkya A. Deshmukh, Yifei Wang, Tran Doan Huan, Priya Vashishta, Gregory A. Sotzing, Yang Cao, Rampi Ramprasad
Abstract
Abstract The dielectric constant ( ϵ ) is a critical parameter utilized in the design of polymeric dielectrics for energy storage capacitors, microelectronic devices, and high-voltage insulations. However, agile discovery of polymer dielectrics with desirable ϵ remains a challenge, especially for high-energy, high-temperature applications. To aid accelerated polymer dielectrics discovery, we have developed a machine-learning (ML)-based model to instantly and accurately predict the frequency-dependent ϵ of polymers with the frequency range spanning 15 orders of magnitude. Our model is trained using a dataset of 1210 experimentally measured ϵ values at different frequencies, an advanced polymer fingerprinting scheme and the Gaussian process regression algorithm. The developed ML model is utilized to predict the ϵ of synthesizable 11,000 candidate polymers across the frequency range 60–10 15 Hz, with the correct inverse ϵ vs. frequency trend recovered throughout. Furthermore, using ϵ and another previously studied key design property (glass transition temperature, T g ) as screening criteria, we propose five representative polymers with desired ϵ and T g for capacitors and microelectronic applications. This work demonstrates the use of surrogate ML models to successfully and rapidly discover polymers satisfying single or multiple property requirements for specific applications.