Studying nucleation in nanoparticles synthesis using machine-learning assisted atomistic simulation – NucleFOx

A key challenge in today’s nanotechnologies is the control of the structural properties during the nanoparticle synthesis. Reaching a targeted synthesis of nanoparticles requires a much better understanding of the involved complex mechanisms and in particular of crystal nucleation which corresponds to the initial structure formation. However, with the current state-of-the-art both in terms of experiments and simulations, controlling nucleation during nanoparticle synthesis remains a glass ceiling that needs to be overcome. In our proposal, we first introduce an original simulation approach based on machine-learning that will allow us to perform large scale simulations while retaining the accuracy of quantum calculations. Then, prompted by the proposed numerical development, we will then study the example of iron oxides nanoparticles which offers a rich playground for fundamental understanding while also being considered in numerous technological applications