Detailed understanding of the atomistic structure, dynamics and reactions at the surface of nanoparticles in aqueous media is of paramount importance for numerous technological applications of the nanomaterials, as well as for insuaring of nanomaterials safety for human health.
Investigation of processes at nanosurfaces is highly challenging since atoms in the bulk typically dominate the signal measured in experiments, and here molecular ab-initio level simulations can produce valuable information.
The project plans to carry out extensive ab-initio molecular dynamivs (AIMD) simulations of metal oxide (TiO2 and ZnO) nanoparticles in aqueous media which will give detailed information about the structure, dynamics and reactivity at the liquid-solid interface and thereby contribute to a better understanding of the molecular phenomena at the nano-water interface which is necessary for further advances in nanotechnology and safe use of nanomaterials.
Stockholm University, Sweden