| In this thesis, we study the self-assembly of hybrid nanoscale systems and their properties by using different theoretical approaches. In the first part, we model the self-assembly of PbSe spherical nanocrystals (NCs). We use semi-classical modeling to calculate the energies of the self-assembled NC phases observed in experiments. The self-assembly of elongated CdSe/CdS NC is then modeled by extending our previous model and carefully accounting for the chemical nature of the NC material. In the second part, we examine the hybrid superstructures formed by the self-assembly of graphene flakes and nanoparticles inside phospholipid bilayer membranes (PBM), by using coarse-grained molecular dynamics. We test the stability of the system by simulating the self-insertion of graphene flakes inside a PBM. We also study the self-assembly and the structural reorganization of small nanoparticle clusters inside a PBM. In the third part, we study hybrid bio-nano channels, based on carbon nanotubes (CNTs) and short peptides, stability of the formed hybrid channels and selective passage of molecules through the channels by using all-atom molecular dynamics. In the fourth part, we study the structure and the energetics of Fe-xN (x=2,4) incorporated into CNT walls and graphene by using density functional theory. The combined computational results and experimental observations determine the structure and the stability of a transition metal complex embedded into surface of a CNT, which has been proposed as a catalytic site for oxygen reduction reaction in nanoporous architectures. |
