Multiscale Modeling of Self-assembly of Nanostructures, Nanomedicines, and Functionalized Graphenes

We study by multiscale computational methods the self-assembly of complex nanostructures from atomic and molecular components. First, we demonstrate by classical molecular dynamics (MD) simulations how water nanodroplets and carbon nanotubes (CNTs) can activate and guide bending, folding, sliding, and rolling of planar graphene nanostructures. Next, we show by coarse-grained MD simulations that hydrated lipid micelles of preferred sizes and amounts of filling with hydrophobic molecules can be self-assembled on the surfaces of CNTs. We also show that porous carbon nanotubes can be used in a selective molecular absorption, transport, and separation. Then, we model in collaboration with experimentalists nanomedicines based on self-assembled micelles, formed by highly PEGylated linear and branched (dendron-based) polymers. We also investigate the quantum dynamics of ion binding to graphene nanostructures using quantum MD simulations. We show that anions are either physisorbed onto the nanostructures or covalently bound at their selected regions, depending on the initial conditions, while cations only physisorb onto the nanostructures. Finally, we describe the nucleation of long chains, large clusters, and complex cage structures in carbon and hydrogen rich interstellar gas phases by reactive MD simulations.