A review of heat transport in solvated gold nanoparticles: Molecular dynamics modeling and experimental perspectives

Turning gold nanoparticles (AuNPs) into nanoscale heat sources via light irradiation has prompted significant research interest, particularly for biomedical applications, over the past few decades. The AuNP's tunable photothermal effect, notable biocompatibility, and ability to serve as vehicles for temperature-sensitive chemical linkers enable thermo-therapeutics, such as localized drug/gene delivery and thermal ablation of cancerous tissue. Thermal transport in aqueous AuNP solutions stands as the fundamental challenge to developing targeted thermal therapies; thus, this review article surveys recent advancements in our understanding of heat transfer and surface chemistry in AuNPs, with a particular focus on thermal boundary conductance across gold- and functionalized-gold-water interfaces. This review article highlights computational advances based on molecular dynamics simulations that offer valuable insights into nanoscopic interfacial heat transfer in solvated interfaces, particularly for chemically functionalized AuNPs. Additionally, it outlines current experimental techniques for measuring interfacial thermal transport, their limitations, and potential pathways to improve sensitivity. This review further examines computational methodologies to guide the accurate modeling of solvated gold interfaces. Finally, it concludes with a discussion of future research directions aimed at deepening our understanding of interfacial heat transfer in solvated AuNPs, crucial to optimize thermoplasmonic applications.