Chapters authored
Molecular Simulation Study of Water Transport through Aquaporin-Inspired Pore Geometry
As the solid-state nanochannels are hourglass-shaped as opposed to having a straight structure, little effort has been made on the transport phenomena across aquaporin-mimicking ultra-fine pores. Moreover, to the best of the authors’ knowledge, the existing studies on the water transportation through hourglass-shaped pore structures are limited to the symmetric geometries. In order to benefit from the advantage of combining the properties of nanoporous graphene and the unique structure of the aquaporin water channels, this chapter aims to study designing a highly effective permeable membrane for water transportation through nanopores with hourglass shape in multilayer structure using molecular dynamics (MD) simulation. Keeping the layer separation constant at 6 Å, we intend to examine the geometry effect on the pressure-induced transport of water molecules through hourglass-shaped nanopores. Three models of hourglass-shaped nanopores are selected: a symmetric structure α = 0 and asymmetric structure of α = 1/3 and α = −1/3. Our MD findings indicate that the permeability of water molecules highly increases across hourglass-shaped pores with an asymmetric structure of α = 1/3 because of the increased number of hydrogen bonds resulting from the length effect. Thus, we can conclude that an hourglass-shaped pore with a proper design can remarkably improve the rate of water transportation.
Part of the book: Nanostructures in Energy Generation, Transmission and Storage