Supervisor: Lorenzo Stella
Background:With the ageing of population and the consequent larger impact of cancer on national welfare, every novel strategy for diagnosis and therapy cannot be left unexplored. The application of gold nanoparticles to thermal cancer treatment, or hyperthermia, is particularly promising. Hyperthermia is potentially a less invasive and more controllable therapy which is undergoing its first clinical trials. This project aims at modelling the electromagnetic heating of chemically functionalised gold nanoparticles by state-of-the-art numerical techniques.
The project: To model the electromagnetic heating of chemically functionalised gold nanoparticles in a complex biological environment, we propose the following multi-scale strategy:
- The gold core and its heating by visible or near-infrared radiation will be modelled by numerical tools developed at the ASC (semi-empirical tight-binding, time-dependent density-functional theory, and correlated electron-ion dynamics). The goal is to devised an accurate, yet scalable, numerical strategy to obtain reliable numerical estimates of the heat generation.
- Heat transport from the source (single gold nanoparticles and clusters) to the biological environment (initially water) will be modelled by using standard computational fluid dynamics tools (finite elements) customarily used at the CenTACat. The goal is to provide a realistic assessment of the heat transfer into a complex biological environment.
- Finally, chemical functionalisation will be included (nanoparticle coating by silica, titania, or organic layers) within the framework of atomistic tight-binding and molecular dynamics. The goal is to ensure the biological compatibility of the gold nanoparticles while controlling their heating activity.
The horizon of the proposed research is a multi-disciplinary effort towards a less invasive and potentially more efficient cancer treatment through the heating of functionalised gold nanoparticles. This project will take advantage from preliminary results and code developed by the ASC members.