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April 13, 2026Chemical Engineering Journal Advances0 citationsOpen Access

Physically interpretable prediction of polymer dielectric constants for accelerated material screening in energy storage systems

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MKMohammad Hossein KeshavarzESEhsan Shahrousvand

Key Points

  • The aim is to develop a simplified model for predicting dielectric constants of polymers using basic structural parameters.
  • Developed a multiple linear regression model based on repeating unit structures.
  • Utilized elemental composition and acyclic amine content as parameters.
  • Tested the model on 114 experimental values for validation.
  • Achieved internal and external validation with additional datasets.
  • Achieved an accuracy of r² > 0.96 with RMSE < 0.12.
  • Outperformed existing models by showing lower error metrics like RMSE and MAE.
  • Successfully validated with a separate dataset of 40 polymers with r² = 0.939.

Abstract

• Simplifies dielectric constant prediction by using only repeating unit structures, avoiding complex calculations. • Uses easy-to-understand parameters (e.g., elemental composition, polar groups) for clear insights. • Tested on 114 experimental values, ensuring reliability for a wide range of polymers. • Beats existing models with better accuracy (higher r², lower errors like RMSE and MAE). • Provides a practical, user-friendly tool for researchers and industry professionals. This work introduces a simple and physically interpretable multiple linear regression model that predicts dielectric constants of organic polymers directly from repeating-unit elemental composition and acyclic amine content, without reliance on proprietary software or high-dimensional computer-generated descriptors. By using and extending established literature datasets, a curated benchmark of 114 polymers at 298 K and 100 Hz is assembled, achieving excellent accuracy (r² > 0.96, RMSE < 0.12) together with rigorous internal and external validation, including an independent 40-polymer external set (r² = 0.939). In contrast to previous QSPR and machine-learning approaches that depend on dozens of abstract descriptors and extensive hyperparameter tuning, the proposed model uses only four chemically transparent descriptors—elemental contributions, acyclic amine groups, and two structural correction factors—that directly connect atomic makeup and polar functional groups to macroscopic dielectric response.

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Cite This Study

Keshavarz et al. (2026) studied this question.

synapsesocial.com/papers/69dc87ea3afacbeac03ea04ehttps://doi.org/10.1016/j.ceja.2026.101191
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