Advanced experimental approaches allow a controlled synthesis of monodisperse colloidal nanoparticles (NPs) with a variety of compositions (cores, ligands), sizes, and shapes. These NPs have been reproducibly assembled into a rich spectrum of superstructures with characteristics different from bulk systems. Many types of superstructures have been prepared in bulk solutions. Recently, ultrathin films of nanoparticles have been prepared at interfaces of immiscible liquids, where the assembly conditions and the obtained structures are rather different. To investigate the behavior of NPs at the liquid-liquid and liquid-air interfaces, we performed precise atomistic molecular dynamics (MD) simulations of a variety of NPs at representative interfaces. Both NP shapes and ligand-solvent interactions were revealed to have an effect on the immersion and orientation of NPs at the solvent-air interface. The positioning of NPs at these interfaces influences their self-assembly, and could lead to self-assembly of previously unknown superlattices.

Modeling of nanoparticle immersion and self-assembly at liquid-air interfaces

256th National Meeting (2018)

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