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Universal Interatomic Potentials with DFT for Understanding Orbital Localization in Polydimethylsiloxane-Amorphous

Carson Farmer1, Hector Medina1

  • 1School of Engineering, Liberty University, 1971 University Blvd, Lynchburg, Virginia 24515, United States.

ACS Omega
|December 22, 2025
PubMed
Summary

We developed IMPACT4OL, a new method combining first-principles and data-driven techniques, to study molecular orbital localization in polymer nanocomposites. This approach accelerates the identification of localized orbitals at the polymer-nanoparticle interface.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Polymer Science

Background:

  • Understanding molecular orbital localization is crucial for designing advanced polymer nanocomposites (PNCs).
  • The polymer-nanoparticle interface significantly influences the electronic properties of PNCs.
  • Existing methods for studying these interfaces are computationally intensive.

Purpose of the Study:

  • To introduce a novel computational approach, IMPACT4OL, for accelerated investigation of molecular orbital localization.
  • To elucidate the role of cross-linking density in polydimethylsiloxane (PDMS) on orbital localization at the silica interface.
  • To enhance the understanding of interfacial phenomena in PNCs for material development.

Main Methods:

  • Integrated Modeling and Prediction using Ab initio and Combined Trained potentials for orbital localization (IMPACT4OL) framework.
  • Utilizing machine-learned interatomic potentials (MLIPs) for accelerated molecular dynamics simulations.
  • Employing quantum mechanical methods to study the interfacial region and adsorption behavior.

Main Results:

  • IMPACT4OL effectively accelerates the identification of localized orbitals near the polymer-nanoparticle interface.
  • Cross-linking density in PDMS influences surface adsorption and the location of localized orbitals.
  • Localized orbitals can act as trap sites, with their behavior modulated by cross-linking.

Conclusions:

  • The IMPACT4OL approach significantly advances the study of orbital localization in large-scale PNC systems.
  • This method facilitates the understanding of interfacial mechanisms, aiding the development of novel PNC-based insulators and electrets.
  • The study provides new insights into polymer-nanoparticle interface science and engineering, particularly conformational dynamics.