The effect of temperature on water desalination through two-dimensional nanopores.

Two-dimensional (2D) materials such as graphene, molybdenum sulfide, and hexagonal boron nitride are widely studied for separation applications such as water desalination. Desalination across such 2D nanoporous membranes is largely influenced by the bulk transport properties of water, which are, in turn, sensitive to the operating temperature. However, there have been no studies on the effect of temperature on desalination through 2D nanopores.

Water flow in carbon nanotubes: the role of tube chirality.

We investigated the effects of the chirality of carbon nanotubes (CNTs) on water transport using molecular dynamics simulations. For the study, we considered CNTs with similar diameter and varying chiralities, obtained by altering the chiral indices (n,m) of the nanotubes. The tubes with an armchair (n = m) structure show the maximum streaming velocity, flux, flow rate enhancement and slip length, whereas the corresponding values are lower for chiral (n≠m) tubes, and are the lowest in zigzag (m = 0) CNTs.

Water desalination using graphene nanopores: influence of the water models used in simulations.

Molecular dynamics simulations are widely employed to analyze water and ion permeation through nanoporous membranes for reverse osmosis applications. In such simulations, water models play an important role in accurately reproducing the properties of water. We investigated the water and ion transport across a hydroxyl (OH) functionalized graphene nanopore using six water models: SPC, SPC/E, SPC/Fw, TIP3P, TIP4P, and TIP4P/2005.