We model by classical molecular dynamics simulations molecular flows through functionalized carboneous nanochannels. First, we study electric-field driven flows of neutral ionic solutions through thin carbon and boron-nitride nanotubes. Our simulations show that the flow rates of ions and water largely depend on the sizes and concentrations of the ions, as well as on the sizes and types of the nanotubes. Next, we model pressurized molecular flows through hybrid junctions formed by twistable peptide-like barrels sandwiched between two carbon nanotubes. Depending upon the twist direction of the junction, we can control the transmission rates for hydrated ammonia molecules. Finally, we discuss ionic sieves based on graphene monolayers with functionalized nanopores that manifest highly selective passage of hydrated monovalent ions, in dependence of their charges and sizes of their hydration shell. The described transport phenomena have potential applications in molecular separation, desalination, and nanofluidics.

Highly selective molecular transport through functionalized carboneous nanochannels

239th National Meeting (2010)

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