In silico Design of Magnetic Multicore Nanoparticles

DEMMoN is a three-year project focused on understanding how magnetic multicore nanoparticles (MMNPs) behave, based on their shape and magnetic interactions. By working closely with experimental partners, this project uses computer simulations to explain how to adjust the properties of MMNPs to achieve desired magnetic responses, helping to justify calling these suspensions "biological ferrofluids." Developing magnetic nanoparticle-based applications, like targeted drug delivery and magnetic hyperthermia, requires a thorough understanding of MMNPs. The shape and internal structure of these particles are crucial in determining their response to magnetic fields. The project aims to study the magnetic response of various MMNP shapes, including quasi-spherical, cubic, and ring-like forms. It seeks to understand how different magnetic interactions, internal structures, and concentrations affect these responses. By linking the internal magnetic properties of the MMNPs to their shape, self-assembly behaviour, and overall magnetic and thermal properties, the goal is to design MMNP suspensions with the best properties for medical applications like drug delivery and hyperthermia. Using molecular dynamics simulations, the project models both the movement and internal magnetisation of MMNPs. This method allows for the accurate study of a wide range of particle shapes and sizes. Continuous collaboration with experimentalists ensures that the models are reliable and predictive. This project explores various MMNP shapes and structures to gain a deeper understanding of magnetic soft matter. It introduces new tools for studying magnetic nanostructures and clarifies how structure affects magnetic responses. This includes examining how AC magnetic fields influence MMNP self-assembly and behaviour, which could improve MMNPs for medical and industrial uses. DEMMoN advances the fundamental understanding and application of magnetic nano-materials, aiming to optimise them for drug delivery, sensing, and hyperthermia in the long run.