Computational Design and Thermal Properties of Reverse Hybrid Core–Shell Nanoparticles for Photothermal Therapy Applications

The efficacy of Hyperthermia treatment hinges on the strategic selection of the heating agents. Marking a pioneering advancement in this field, we introduce the simulation of Reverse Hybrid Core-Shell Nanoparticles (NPs) based on Gold Nanorods (AuNRs) as core and SiO2@Fe3O4 as shell due to their superior optical, thermal, and magnetic properties for enhanced hyperthermia applications and NPs targeting. Using COMSOL Multiphysics, employing the RF Module and Heat Transfer in Solid Module, we meticulously calculated the Optical Cross-Sections and Thermal Profiles of various hybrid NP configurations. Our investigation spanned a range of core and shell dimensions, including 50, 60, and 70 nm SiO2 thicknesses with 10 and 15 nm Fe3O4 layers, coupled with two core dimensions of 10 nm × 41 nm and 15 nm × 52.5 nm AuNRs. The results indicate that the λSPR of different hybrid NPs experiences a redshift by 50-80 nm compared to the λSPR of single AuNR. Leveraging the Qabs of three distinct hybrid NPs, resulted from RF model, and obtaining the thermal distribution profiles of them, we demonstrate that the addition of optimized shell- 60 nm SiO2@10 nm Fe3O4- reduces the temperature of the hybrid NPs with smaller AuNR core and the larger AuNR core from 56.4 ̊C (for the single AuNR) to 41.9 ̊C (AuNR with shell) and from 70.8 ̊C to 47.2 ̊C, respectively. As a result, the 15 nm × 52.5 nm AuNR@ 60 nm SiO2@ 10 nm Fe3O4 hybrid core-shell NP with λSPR=840 nm can be a proper candidate for photothermal therapy.