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Predictive Modeling of Core-Shell Magnetoplasmonic Nanoparticles: GPR-Based Optimization for Enhanced Photothermal
Seda Aygul Akyuz1, Zeliha Cansu Canbek Ozdil1
1Department of Materials Science and Nanotechnology Engineering, Yeditepe University, Istanbul 34755, Turkey.
ACS Omega
|January 5, 2026
Summary
Fe3O4@Au core-shell nanoparticles show superior photothermal therapy (PTT) performance compared to Au@Fe3O4, driven by synergistic interactions. Optimized nanoparticle design is crucial for enhancing PTT efficiency.
Area of Science:
- Nanotechnology
- Biomedical Engineering
- Materials Science
Background:
- Photothermal therapy (PTT) utilizes localized heat generation for therapeutic applications.
- Gold (Au) and magnetite (Fe3O4) nanoparticles are explored for PTT due to their distinct optical and magnetic properties.
- Core-shell nanoparticle architectures offer tunable properties for enhanced performance.
Purpose of the Study:
- To comprehensively analyze and compare the PTT performance of single Au, single Fe3O4, and Au@Fe3O4 and Fe3O4@Au core-shell nanoparticles.
- To elucidate the influence of core-shell configurations on photothermal conversion efficiency, heat generation, and temperature distribution.
- To establish design rules for optimizing nanoparticle structures for PTT applications.
Main Methods:
- Utilized PyMieLab and COMSOL Multiphysics simulations for detailed parametric analysis.
- Investigated photothermal conversion efficiency, heat generation, and spatial temperature profiles.
- Introduced a Gaussian process regression (GPR)-based efficiency parameter for prediction.
Main Results:
- Fe3O4 nanoparticles demonstrated higher intrinsic photothermal efficiency than Au nanoparticles.
- Core-shell structures significantly enhanced thermal responses, with Fe3O4@Au outperforming Au@Fe3O4.
- Optimal shell thicknesses ranged from 10-30 nm, with an 80 nm core radius showing high efficiency.
- Absorption cross-section (Cabs) was the most influential optical parameter on PTT performance.
Conclusions:
- Synergistic interactions in core-shell nanoparticles are key to enhancing PTT performance.
- Fe3O4@Au core-shell nanoparticles offer superior PTT capabilities compared to other configurations studied.
- Nanoparticle design, including core-to-shell ratio and material selection, plays a pivotal role in optimizing PTT efficacy.
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