ABSTRACT
The molecular dynamics simulations of spherical hybrid nanoparticles (NPs) coated with a monolayer of grafted polymer chains are presented in order to highlight the behavior of NPs in aqueous environment. The obtained structural and dynamic properties of hybrid NPs are discussed from the viewpoint of hybrid NPs, including the size of NP’s core and the length, coverage density, and chemical composition of tethered chains, as well as from the viewpoint of interstitial water molecules occupying the hydration shells of NPs. The special interest is in the aggregation or dispersion properties of NPs induced by the grafted chains and the manipulations of the solubility of NPs in water by varying the properties of grafted layers or the curvature (diameter) of the NPs. The attention is focused predominantly on the gold NPs covered with functionalized alkanethiols, which are exceptionally important in research and technology due to their characteristic features such as stability at ambient conditions, tunable optical properties, catalytic properties, biocompatibility, biochemical, and biomedical activities. The behavior and properties of coated silica NPs in water is presented as well. The role of molecular computer simulations in the elucidation of specific interactions associated with the hybrid NPs in water is pointed out.
