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

Abstract

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.

arXiv comment67 pages, 12 figures

References in corpus (18)

• Energy Dissipation and Transport in Nanoscale Devices
• Kapitza resistance at the liquid solid interface
• Observation of second sound in graphite at temperatures above 100 K
• Nanoscale Heat Transfer: from Computation to Experiment
• Heat transfer from nanoparticles: a corresponding state analysis
• The phonon theory of liquid thermodynamics
• Transferable MARTINI Model of Poly(ethylene Oxide)
• n-Alkyl Thiol Head Group Interactions with the Au(111) Surface
• Spectral mapping of heat transfer mechanisms at liquid-solid interfaces
• Heat capacity of liquids: an approach from the solid phase
• Critical heat flux around strongly-heated nanoparticles
• Thermal transport at a nanoparticle-water interface: A molecular dynamics and continuum modeling study
• Liquid heat capacity in the approach from the solid state: anharmonic theory
• Interfacial Thermal Conductance of Thiolate-Protected Gold Nanospheres
• Effects of electrostatic interactions on Kapitza resistance in hexagonal boron nitride-water interfaces
• Polarizable Potentials For Metals: The Density Readjusting Embedded Atom Method (DR-EAM)
• Thermal Transport Dynamics in Active Heat Transfer Fluids (AHTF)
• Heat Transfer in Gold Interfaces Capped with Thiolated Polyethylene Glycol: A Molecular Dynamics Study